490	930	941	0:SP3_SP2_SP2	C	C	N	2:3:1:1:	4:3:1:	3:4:	N-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C[5]-3:C-4:	C(NC[5])(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[5]C[5]S[5])(CCHH)	C(NC[5])(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[5]C[5]S[5])(CCHH)	112.8460	0.000	1	112.8460	0.000	1	112.8460	0.000	1	112.8460	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	2:4:3:1:	4:2:1:	3:4:	N-2:C-4:C-3:H-1:	C-4:O-2:O-1:	C[5,6]-3:C-4:	C(NC[5,6])(CCCH)(COO)(H)	C(CCHN)(OC)(O)	N(C[5,6]C[5,5,6]C[5,6])(CCCH)	C(NC[5,6])(CCCH)(COO)(H)	C(CCHN)(OC)(O)	N(C[5,6]C[5,5,6]C[5,6])(CCCH)	107.3070	0.000	1	107.3070	0.000	1	107.3070	0.000	1	111.0848	5.008	6	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	2:4:3:1:	4:2:1:	3:4:	N-2:C-4:C-3:H-1:	C-4:O-2:O-1:	C[5]-3:C-4:	C(NC[5])(CF3)(COO)(H)	C(CCHN)(OC)(O)	N(C[5]C[5,6a]C[5])(CCCH)	C(NC[5])(CF3)(COO)(H)	C(CCHN)(OC)(O)	N(C[5]C[5,6a]C[5])(CCCH)	111.1240	0.016	2	111.1240	0.000	2	111.1240	0.000	2	111.0848	5.008	6	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	2:4:3:1:	4:2:1:	3:4:	N-2:C-4:C-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:	C(NC[6a])(CH3)(COO)(H)	C(CCHN)(OH)(O)	N(C[6a]C[6a]2)(CCCH)	C(NC[6a])(CH3)(COO)(H)	C(CCHN)(OH)(O)	N(C[6a]C[6a]2)(CCCH)	112.3180	1.761	3	112.3180	3.101	3	112.3180	3.101	3	111.0848	5.008	6	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	2:4:3:1:	4:3:1:	3:4:	N-2:C-4:C-3:H-1:	C-4:N-3:O-1:	C[6a]-3:C-4:	C(NC[6a])(CH3)(CNO)(H)	C(CCHN)(NHH)(O)	N(C[6a]C[6a]2)(CCCH)	C(NC[6a])(CH3)(CNO)(H)	C(CCHN)(NHH)(O)	N(C[6a]C[6a]2)(CCCH)	106.0190	0.000	1	106.0190	0.000	1	106.0190	0.000	1	106.0190	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	2:4:1:	3:4:	C-3:N-2:H-1:H-1:	N-2:C-4:O-1:	C-3:C-4:	C(CNO)(NC)(H)2	C(NC[5a])(CHHN)(O)	N(CC[5a]C[6a])(CCHH)	C(CNO)(NC)(H)2	C(NC[5a])(CHHN)(O)	N(CC[5a]C[6a])(CCHH)	113.1490	0.000	1	113.1490	0.000	1	113.1490	0.000	1	113.1490	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	2:4:1:	4:2:	C-3:N-2:H-1:H-1:	O-2:C-4:O-1:	C-4:N-2:	C(COO)(NN)(H)2	C(OC[6])(CHHN)(O)	N(CCHH)(NN)	C(COO)(NN)(H)2	C(OC[6])(CHHN)(O)	N(CCHH)(NN)	112.0603	0.598	3	112.0603	0.357	3	112.0603	0.357	3	112.0603	0.357	3	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	3:4:1:	3:4:	C-3:N-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:	C(CC[6a]O)(NC[6a])(H)2	C(C[6a]C[6a]2)(CHHN)(O)	N(C[6a]C[6a]2)(CCHH)	C(CC[6a]O)(NC[6a])(H)2	C(C[6a]C[6a]2)(CHHN)(O)	N(C[6a]C[6a]2)(CCHH)	110.6460	0.000	1	110.6460	0.000	1	110.6460	0.000	1	112.1186	4.594	7	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	3:4:1:	3:4:	C-3:N-2:H-1:H-1:	N-3:C-4:O-1:	C-3:C-4:	C(CNO)(NC)(H)2	C(NC[5a]H)(CHHN)(O)	N(CC[5a]C[6a])(CCHH)	C(CNO)(NC)(H)2	C(NC[5a]H)(CHHN)(O)	N(CC[5a]C[6a])(CCHH)	110.8135	2.907	2	110.8135	8.450	2	112.3640	5.007	6	112.1186	4.594	7	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	3:4:1:	3:4:	C-3:N-2:H-1:H-1:	N-3:C-4:O-1:	C-3:C-4:	C(CNO)(NC)(H)2	C(NC[5a]H)(CHHN)(O)	N(CC[6a]H)(CCHH)	C(CNO)(NC)(H)2	C(NC[5a]H)(CHHN)(O)	N(CC[6a]H)(CCHH)	114.8730	0.000	1	114.8730	0.000	1	112.3640	5.007	6	112.1186	4.594	7	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	3:4:1:	3:4:	C-3:N-2:H-1:H-1:	N-3:C-4:O-1:	C-3:C-4:	C(CNO)(NC)(H)2	C(NC[6a]H)(CHHN)(O)	N(CC[6a]H)(CCHH)	C(CNO)(NC)(H)2	C(NC[6a]H)(CHHN)(O)	N(CC[6a]H)(CCHH)	112.5613	1.638	3	112.5613	2.682	3	112.3640	5.007	6	112.1186	4.594	7	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	3:4:1:	4:2:	C-3:N-2:H-1:H-1:	C-3:C-4:H-1:	C-4:N-2:	C(CCH)(NN)(H)2	C(CC[5a]H)(CHHN)(H)	N(CCHH)(NN)	C(CCH)(NN)(H)2	C(CC[5a]H)(CHHN)(H)	N(CCHH)(NN)	111.7885	0.073	2	111.7885	0.005	2	112.4307	1.240	3	111.8277	3.460	22	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	3:4:1:	4:2:	C-3:N-2:H-1:H-1:	C-3:C-4:H-1:	C-4:N-2:	C(CCH)(NN)(H)2	C(CC[6]H)(CHHN)(H)	N(CCHH)(NN)	C(CCH)(NN)(H)2	C(CC[6]H)(CHHN)(H)	N(CCHH)(NN)	113.7150	0.000	1	113.7150	0.000	1	112.4307	1.240	3	111.8277	3.460	22	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	3:4:1:	4:2:	C-3:N-2:H-1:H-1:	C-3:C-4:I-1:	C-4:N-2:	C(CCI)(NN)(H)2	C(CC[6a]P)(CHHN)(I)	N(CCHH)(NN)	C(CCI)(NN)(H)2	C(CC[6a]P)(CHHN)(I)	N(CCHH)(NN)	111.1675	1.170	4	111.1675	1.370	4	111.1675	1.370	4	111.8277	3.460	22	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	3:4:1:	4:2:	C-3:N-2:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:N-2:	C(CC[5]H)(NN)(H)2	C(C[5]C[5,6]O[5])(CHHN)(H)	N(CCHH)(NN)	C(CC[5]H)(NN)(H)2	C(C[5]C[5,6]O[5])(CHHN)(H)	N(CCHH)(NN)	107.7150	0.000	1	107.7150	0.000	1	107.7150	0.000	1	111.8277	3.460	22	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	3:4:1:	4:2:	C-3:N-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:N-2:	C(CC[6a]O)(NN)(H)2	C(C[6a]C[5,6a]C[6a])(CHHN)(O)	N(CCHH)(NN)	C(CC[6a]O)(NN)(H)2	C(C[6a]C[5,6a]C[6a])(CHHN)(O)	N(CCHH)(NN)	113.4030	0.000	1	113.4030	0.000	1	112.8449	2.847	10	111.8277	3.460	22	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	3:4:1:	4:2:	C-3:N-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:N-2:	C(CC[6a]O)(NN)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	N(CCHH)(NN)	C(CC[6a]O)(NN)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	N(CCHH)(NN)	112.7829	1.778	9	112.7829	3.160	9	112.8449	2.847	10	111.8277	3.460	22	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	3:4:1:	4:2:	C-3:N-2:H-1:H-1:	N-3:C-4:O-1:	C-4:N-2:	C(CNO)(NN)(H)2	C(NC[6a]C)(CHHN)(O)	N(CCHH)(NN)	C(CNO)(NN)(H)2	C(NC[6a]C)(CHHN)(O)	N(CCHH)(NN)	110.4035	0.450	2	110.4035	0.203	2	110.4035	0.203	2	111.8277	3.460	22	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	3:4:1:	4:2:	C-3:N-2:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:C-2:	C(CN[5]O)(NC)(H)2	C(N[5]C[5]2)(CHHN)(O)	N(CCHH)(CS)	C(CN[5]O)(NC)(H)2	C(N[5]C[5]2)(CHHN)(O)	N(CCHH)(CS)	109.3620	0.000	1	109.3620	0.000	1	109.3620	0.000	1	111.8277	3.460	22	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	3:4:1:	4:2:	C-3:N-2:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:N-2:	C(CN[6]O)(NN)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(CCHH)(NN)	C(CN[6]O)(NN)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(CCHH)(NN)	111.9150	0.000	1	111.9150	0.000	1	111.9150	0.000	1	111.8277	3.460	22	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	3:4:3:	3:4:	C-3:N-2:H-1:H-1:	C-3:C-4:C-3:	C-3:C-4:	C(CCC)(NC)(H)2	C(CC[6a]H)(CHHN)(COO)	N(CC[6a]C)(CCHH)	C(CCC)(NC)(H)2	C(CC[6a]H)(CHHN)(COO)	N(CC[6a]C)(CCHH)	110.0475	0.402	2	110.0475	0.162	2	111.1077	3.453	3	111.1077	3.453	3	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	3:4:3:	3:4:	C-3:N-2:H-1:H-1:	C-3:C-4:C-3:	C-3:C-4:	C(CCC)(NC)(H)2	C(CC[6a]H)(CHHN)(COO)	N(CC[6a]H)(CCHH)	C(CCC)(NC)(H)2	C(CC[6a]H)(CHHN)(COO)	N(CC[6a]H)(CCHH)	113.2280	0.000	1	113.2280	0.000	1	111.1077	3.453	3	111.1077	3.453	3	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	4:1:1:	3:4:	C-3:N-2:H-1:H-1:	C-4:O-1:O-1:	C-3:C-4:	C(COO)(NC)(H)2	C(CHHN)(O)2	N(CC[6a]O)(CCHH)	C(COO)(NC)(H)2	C(CHHN)(O)2	N(CC[6a]O)(CCHH)	115.3660	0.000	1	115.3660	0.000	1	115.3660	0.000	1	115.3660	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	4:2:1:	3:4:	C-3:N-2:H-1:H-1:	C-4:O-2:O-1:	C-3:C-4:	C(COO)(NC)(H)2	C(CHHN)(OC)(O)	N(CC[6a]H)(CCHH)	C(COO)(NC)(H)2	C(CHHN)(OC)(O)	N(CC[6a]H)(CCHH)	113.3010	0.000	1	113.3010	0.000	1	113.3010	0.000	1	113.3010	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	4:2:1:	4:2:	C-3:N-2:H-1:H-1:	C-4:O-2:O-1:	C-4:C-2:	C(COO)(NC)(H)2	C(CHHN)(OC)(O)	N(CCHH)(CRe)	C(COO)(NC)(H)2	C(CHHN)(OC)(O)	N(CCHH)(CRe)	108.7370	0.000	1	108.7370	0.000	1	109.1825	0.397	2	109.1825	0.397	2	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	4:2:1:	4:2:	C-3:N-2:H-1:H-1:	C-4:O-2:O-1:	C-4:C-2:	C(COO)(NC)(H)2	C(CHHN)(OC)(O)	N(CCHH)(CTc)	C(COO)(NC)(H)2	C(CHHN)(OC)(O)	N(CCHH)(CTc)	109.6280	0.000	1	109.6280	0.000	1	109.1825	0.397	2	109.1825	0.397	2	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	4:2:1:	4:3:	C-3:N-2:H-1:H-1:	C-4:O-2:O-1:	C-4:C-3:	C(COO)(NC)(H)2	C(CHHN)(OC)(O)	N(CCHH)(CCO)	C(COO)(NC)(H)2	C(CHHN)(OC)(O)	N(CCHH)(CCO)	112.6190	0.000	1	112.6190	0.000	1	113.3745	1.142	2	113.3745	1.142	2	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	4:2:1:	4:3:	C-3:N-2:H-1:H-1:	C-4:O-2:O-1:	C-4:C-3:	C(COO)(NC)(H)2	C(CHHN)(OH)(O)	N(CCHH)(CCO)	C(COO)(NC)(H)2	C(CHHN)(OH)(O)	N(CCHH)(CCO)	114.1300	0.000	1	114.1300	0.000	1	113.3745	1.142	2	113.3745	1.142	2	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	4:3:1:	3:4:	C-3:N-2:H-1:H-1:	C-4:C-3:H-1:	C-3:C-4:	C(CCH)(NC)(H)2	C(CHHN)(CHH)(H)	N(CC[6a]C)(CCHH)	C(CCH)(NC)(H)2	C(CHHN)(CHH)(H)	N(CC[6a]C)(CCHH)	111.8350	0.000	1	111.8350	0.000	1	111.8350	0.000	1	111.8350	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	4:3:1:	4:1:	C-3:N-2:H-1:H-1:	C-4:N-3:O-1:	C-4:H-1:	C(CNO)(NH)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(H)	C(CNO)(NH)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(H)	115.5200	0.000	1	115.5200	0.000	1	115.5200	0.000	1	115.5200	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	4:3:1:	4:2:	C-3:N-2:H-1:H-1:	C-4:C-3:H-1:	C-4:N-2:	C(CCH)(NN)(H)2	C(CHHN)(CHN)(H)	N(CCHH)(NN)	C(CCH)(NN)(H)2	C(CHHN)(CHN)(H)	N(CCHH)(NN)	111.3280	0.000	1	111.3280	0.000	1	111.3280	0.000	1	110.8090	0.539	2	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	4:3:1:	4:2:	C-3:N-2:H-1:H-1:	C-4:N-3:O-1:	C-4:N-2:	C(CNO)(NN)(H)2	C(CHHN)(NHH)(O)	N(CCHH)(NN)	C(CNO)(NN)(H)2	C(CHHN)(NHH)(O)	N(CCHH)(NN)	110.2900	0.000	1	110.2900	0.000	1	110.2900	0.000	1	110.8090	0.539	2	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	4:3:1:	4:3:	C-3:N-2:H-1:H-1:	C-4:C-3:H-1:	C-4:C-3:	C(CCH)(NC)(H)2	C(CHHN)(CCH)(H)	N(CCHH)(COO)	C(CCH)(NC)(H)2	C(CHHN)(CCH)(H)	N(CCHH)(COO)	114.9920	0.000	1	114.9920	0.000	1	114.9920	0.000	1	114.9920	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	4:3:1:	4:4:	C-3:N-2:H-1:H-1:	C-4:N-3:O-1:	S-4:C-4:	C(CNO)(NS)(H)2	C(CHHN)(NCH)(O)	N(SC[6a]OO)(CCHH)	C(CNO)(NS)(H)2	C(CHHN)(NCH)(O)	N(SC[6a]OO)(CCHH)	112.5820	0.000	2	112.5820	0.000	2	112.5820	0.000	2	112.5820	0.000	2	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	4:3:2:	3:4:	C-3:N-2:H-1:H-1:	C-4:C-3:O-2:	C-3:C-4:	C(CCO)(NC)(H)2	C(CHHN)(CHH)(OC)	N(CC[6a]C)(CCHH)	C(CCO)(NC)(H)2	C(CHHN)(CHH)(OC)	N(CC[6a]C)(CCHH)	110.9280	0.000	1	110.9280	0.000	1	110.9280	0.000	1	110.9280	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:1:1:	4:3:2:	4:3:	C-3:N-2:H-1:H-1:	C-4:C-3:O-2:	C-4:C-3:	C(CCO)(NC)(H)2	C(CHHN)(CCH)(OC)	N(CCHH)(CNO)	C(CCO)(NC)(H)2	C(CHHN)(CCH)(OC)	N(CCHH)(CNO)	116.2270	0.000	1	116.2270	0.000	1	116.2270	0.000	1	116.2270	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:2:1:	3:4:1:	3:4:	C-3:N-2:O-2:H-1:	C-3:C-4:H-1:	C-3:C-4:	C(CCH)(NC)(OC)(H)	C(CC[6a]2)(CHNO)(H)	N(CC[6a]2)(CCHO)	C(CCH)(NC)(OC)(H)	C(CC[6a]2)(CHNO)(H)	N(CC[6a]2)(CCHO)	107.5770	0.000	1	107.5770	0.000	1	107.5770	0.000	1	107.1716	0.109	5	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:2:1:	3:4:1:	3:4:	C-3:N-2:O-2:H-1:	N-3:C-4:O-1:	C-3:C-4:	C(CNO)(NC)(OH)(H)	C(NC[6a]C)(CHNO)(O)	N(CC[6a]2)(CCHO)	C(CNO)(NC)(OH)(H)	C(NC[6a]C)(CHNO)(O)	N(CC[6a]2)(CCHO)	107.0703	0.278	4	107.0703	0.077	4	107.0703	0.077	4	107.1716	0.109	5	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:3:1:	4:2:1:	3:4:	C[6a]-3:N-2:C-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a])(COO)(H)	C(CC[6a]HN)(OC[6])(O)	N(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(NC[6a])(COO)(H)	C(CC[6a]HN)(OC[6])(O)	N(C[6a]C[6a]2)(CC[6a]CH)	110.4380	0.000	1	110.4380	0.000	1	110.4380	0.000	1	110.4380	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:3:1:	4:3:1:	3:4:	C[6a]-3:N-2:C-3:H-1:	C-4:C-3:H-1:	N[6]-3:C-4:	C(C[6a]C[6a]2)(NN[6])(CCH)(H)	C(CC[6a]HN)(CHH)(H)	N(N[6]C[6]2)(CC[6a]CH)	C(C[6a]C[6a]2)(NN[6])(CCH)(H)	C(CC[6a]HN)(CHH)(H)	N(N[6]C[6]2)(CC[6a]CH)	113.8360	0.000	1	113.8360	0.000	1	113.8360	0.000	1	113.8360	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:4:1:	3:4:1:	3:4:	C-3:N-2:C-4:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:	C(CC[6a]O)(NC[6a])(CH3)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(C[6a]C[6a]2)(CCCH)	C(CC[6a]O)(NC[6a])(CH3)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(C[6a]C[6a]2)(CCCH)	112.7170	0.000	1	112.7170	0.000	1	112.7170	0.000	1	112.7170	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:2:4:3:	4:2:1:	3:4:	C[6a]-3:N-2:C-4:C-3:	C-4:O-2:O-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a])(CH3)(COO)	C(CC[6a]CN)(OC)(O)	N(C[6a]C[6a]2)(CC[6a]CC)	C(C[6a]C[6a]2)(NC[6a])(CH3)(COO)	C(CC[6a]CN)(OC)(O)	N(C[6a]C[6a]2)(CC[6a]CC)	105.7140	0.000	1	105.7140	0.000	1	105.7140	0.000	1	105.7140	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:3:2:1:	3:4:1:	4:2:	C[6a]-3:C-3:N-2:H-1:	C[6a]-3:C-4:O-1:	C-4:N-2:	C(C[6a]C[6a]2)(CC[6a]O)(NN)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	N(CC[6a]CH)(NN)	C(C[6a]C[6a]2)(CC[6a]O)(NN)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	N(CC[6a]CH)(NN)	110.5020	0.000	1	110.5020	0.000	1	110.5020	0.000	1	110.5020	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:3:2:1:	3:4:1:	4:3:	C-3:C-3:N-2:H-1:	N-3:C-4:O-1:	C-4:C-3:	C(CNO)(COO)(NC)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(CSS)	C(CNO)(COO)(NC)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(CSS)	110.2330	0.000	1	110.2330	0.000	1	110.2330	0.000	1	110.2330	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:3:2:1:	3:4:3:	4:3:	C[6a]-3:C-3:N-2:H-1:	C[6a]-3:C-4:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[5a]H)	N(CC[6a]CH)(CC[5a]H)	C(C[6a]C[6a]2)(CC[6a]C)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[5a]H)	N(CC[6a]CH)(CC[5a]H)	109.1400	0.000	1	109.1400	0.000	1	109.1400	0.000	1	109.1400	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:3:2:1:	4:2:1:	4:3:	C-3:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:C-3:	C(CNO)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CCCH)(CSS)	C(CNO)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CCCH)(CSS)	112.2870	0.000	1	112.2870	0.000	1	112.2870	0.000	1	112.2870	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:3:2:1:	4:3:1:	4:3:	C[6a]-3:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:C-3:	C(C[6a]C[6a]2)(CNO)(NC)(H)	C(CC[6a]HN)(NHH)(O)	N(CC[6a]CH)(CC[6a]H)	C(C[6a]C[6a]2)(CNO)(NC)(H)	C(CC[6a]HN)(NHH)(O)	N(CC[6a]CH)(CC[6a]H)	110.4671	1.413	22	110.4671	1.995	22	110.4671	1.995	22	110.4671	1.995	22	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:3:2:1:	4:3:1:	4:4:	C[6a]-3:C-3:N-2:H-1:	C-4:C-3:H-1:	C-4:S-4:	C(C[6a]C[6a]2)(CCH)(NS)(H)	C(CC[6a]HN)(CC[6a]H)(H)	N(CC[6a]CH)(SC[6a]2O)	C(C[6a]C[6a]2)(CCH)(NS)(H)	C(CC[6a]HN)(CC[6a]H)(H)	N(CC[6a]CH)(SC[6a]2O)	105.0410	0.000	1	105.0410	0.000	1	105.0410	0.000	1	106.6560	5.216	2	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:3:2:1:	4:3:1:	4:4:	C[6a]-3:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:C-4:	C(C[6a]C[6a]2)(CNO)(NC)(H)	C(CC[6a]HN)(NC[6]H)(O)	N(CC[6a]CH)2	C(C[6a]C[6a]2)(CNO)(NC)(H)	C(CC[6a]HN)(NC[6]H)(O)	N(CC[6a]CH)2	108.2710	0.000	1	108.2710	0.000	1	108.2710	0.000	1	106.6560	5.216	2	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:3:2:1:	4:4:3:	4:3:	C[6a]-3:C-3:N-2:H-1:	C-4:C-4:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(CCC)(NC)(H)	C(CC[6a]HN)(CH3)(CCH)	N(CC[6a]CH)(COO)	C(C[6a]C[6a]2)(CCC)(NC)(H)	C(CC[6a]HN)(CH3)(CCH)	N(CC[6a]CH)(COO)	110.9290	0.000	1	110.9290	0.000	1	110.9290	0.000	1	110.9290	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:3:2:2:	3:4:1:	4:2:	C-3:C-3:N-2:N-2:	C[6a]-3:C-4:O-1:	C-4:N-2:	C(CC[6a]O)(COO)(NN)2	C(C[6a]C[6a]2)(CCNN)(O)	N(CCCN)(NN)	C(CC[6a]O)(COO)(NN)2	C(C[6a]C[6a]2)(CCNN)(O)	N(CCCN)(NN)	108.6230	5.317	2	108.6230	28.275	2	108.6230	28.275	2	108.6230	28.275	2	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:3:2:2:	4:2:1:	4:2:	C-3:C-3:N-2:N-2:	C-4:O-2:O-1:	C-4:N-2:	C(CC[6a]O)(COO)(NN)2	C(CCNN)(OC)(O)	N(CCCN)(NN)	C(CC[6a]O)(COO)(NN)2	C(CCNN)(OC)(O)	N(CCCN)(NN)	109.7380	4.326	2	109.7380	18.715	2	109.7380	18.715	2	109.7380	18.715	2	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:3:3:2:	3:4:1:	4:3:	C[6a]-3:C[6a]-3:C-3:N-2:	C-3:C-4:H-1:	C-4:C-3:	C(C[6a]C[6a]2)2(CCH)(NC)	C(CC[6a]C[5])(CC[6a]2N)(H)	N(CC[6a]2C)(CC[5]H)	C(C[6a]C[6a]2)2(CCH)(NC)	C(CC[6a]C[5])(CC[6a]2N)(H)	N(CC[6a]2C)(CC[5]H)	110.7470	0.000	1	110.7470	0.000	1	110.7470	0.000	1	110.7470	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:3:4:2:	3:4:1:	4:3:	C[6a]-3:C-3:C-4:N-2:	C[6a]-3:C-4:S-1:	C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]S)(CH3)(NC)	C(C[6a]C[6a]2)(CC[6a]CN)(S)	N(CC[6a]CC)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6a]S)(CH3)(NC)	C(C[6a]C[6a]2)(CC[6a]CN)(S)	N(CC[6a]CC)(CC[6a]O)	108.2260	0.000	1	108.2260	0.000	1	108.2260	0.000	1	108.2260	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:3:4:2:	4:4:2:	4:3:	C[6a]-3:C-3:C-4:N-2:	C-4:Si-4:C-2:	C-4:C-3:	C(C[6a]C[6a]2)(CSiC)(CH3)(NC)	C(CC[6a]CN)(SiC3)(CC)	N(CC[6a]CC)(COO)	C(C[6a]C[6a]2)(CSiC)(CH3)(NC)	C(CC[6a]CN)(SiC3)(CC)	N(CC[6a]CC)(COO)	107.9170	0.000	1	107.9170	0.000	1	107.9170	0.000	1	107.9170	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:4:2:1:	3:4:1:	3:4:	C-3:C-4:N-2:H-1:	N[6]-3:C-4:O-1:	C-3:C-4:	C(CN[6]O)(CCHN)(NC)(H)	C(N[6]C[6]2)(CCHN)(O)	N(CC[6a]2)(CCCH)	C(CN[6]O)(CCHN)(NC)(H)	C(N[6]C[6]2)(CCHN)(O)	N(CC[6a]2)(CCCH)	109.3610	0.000	1	109.3610	0.000	1	109.3610	0.000	1	109.3610	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:4:2:1:	3:4:1:	4:2:	C-3:C-4:N-2:H-1:	C[4]-3:C-4:H-1:	C-4:N-2:	C(CC[4]H)(CCHH)(NN)(H)	C(C[4]C[4]2)(CCHN)(H)	N(CCCH)(NN)	C(CC[4]H)(CCHH)(NN)(H)	C(C[4]C[4]2)(CCHN)(H)	N(CCCH)(NN)	109.9030	0.000	1	109.9030	0.000	1	109.9030	0.000	1	109.1923	8.696	6	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:4:2:1:	3:4:1:	4:2:	C-3:C-4:N-2:H-1:	C[6a]-3:C-4:O-1:	C-4:N-2:	C(CC[6a]O)(CCCH)(NN)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(CCCH)(NN)	C(CC[6a]O)(CCCH)(NN)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(CCCH)(NN)	111.9160	0.000	1	111.9160	0.000	1	111.9160	0.000	1	109.1923	8.696	6	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:4:2:1:	3:4:1:	4:2:	C-3:C-4:N-2:H-1:	N[5]-3:C-4:O-1:	C-4:N-2:	C(CN[5]O)(CC3)(NN)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(NN)	C(CN[5]O)(CC3)(NN)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(NN)	111.0680	0.000	1	111.0680	0.000	1	108.3337	10.869	4	109.1923	8.696	6	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:4:2:1:	3:4:1:	4:2:	C-3:C-4:N-2:H-1:	N[5]-3:C-4:O-1:	C-4:N-2:	C(CN[5]O)(CCCO)(NN)(H)	C(N[5]C[5,6a]C[5])(CCHN)(O)	N(CCCH)(NN)	C(CN[5]O)(CCCO)(NN)(H)	C(N[5]C[5,6a]C[5])(CCHN)(O)	N(CCCH)(NN)	106.5120	4.203	2	106.5120	17.666	2	108.3337	10.869	4	109.1923	8.696	6	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:4:2:1:	3:4:1:	4:2:	C-3:C-4:N-2:H-1:	N[5]-3:C-4:O-1:	C-4:N-2:	C(CN[5]O)(CCHH)(NN)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(NN)	C(CN[5]O)(CCHH)(NN)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(NN)	109.2430	0.000	1	109.2430	0.000	1	108.3337	10.869	4	109.1923	8.696	6	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:4:2:1:	3:4:1:	4:3:	C-3:C-4:N-2:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:	C(CN[5]O)(CCHH)(NC)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(CCO)	C(CN[5]O)(CCHH)(NC)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(CCO)	108.9770	0.000	1	108.9770	0.000	1	109.8410	5.178	3	109.8410	5.178	3	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:4:2:1:	3:4:1:	4:3:	C-3:C-4:N-2:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:	C(CN[5]O)(CCHH)(NC)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)	C(CN[5]O)(CCHH)(NC)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)	112.4220	0.000	1	112.4220	0.000	1	109.8410	5.178	3	109.8410	5.178	3	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:4:2:1:	3:4:1:	4:3:	C-3:C-4:N-2:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:	C(CN[5]O)(CHHN)(NC)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)	C(CN[5]O)(CHHN)(NC)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)	108.1240	0.000	1	108.1240	0.000	1	109.8410	5.178	3	109.8410	5.178	3	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:4:2:1:	3:4:1:	4:4:	C-3:C-4:N-2:H-1:	C[6a]-3:C-4:O-1:	S-4:C-4:	C(CC[6a]O)(CCHH)(NS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(SC[6a]OO)(CCCH)	C(CC[6a]O)(CCHH)(NS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(SC[6a]OO)(CCCH)	111.1410	0.000	1	111.1410	0.000	1	111.1410	0.000	1	111.1410	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:4:2:2:	3:4:1:	4:2:	C-3:C-4:N-2:N-2:	C[6a]-3:C-4:O-1:	C-4:N-2:	C(CC[6a]O)(CHHO)(NN)2	C(C[6a]C[6a]2)(CCNN)(O)	N(CCCN)(NN)	C(CC[6a]O)(CHHO)(NN)2	C(C[6a]C[6a]2)(CCNN)(O)	N(CCCN)(NN)	108.8520	4.663	2	108.8520	21.740	2	108.8520	21.740	2	108.8520	21.740	2	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:4:3:2:	3:4:1:	4:2:	C[6a]-3:S-4:C-3:N-2:	C[6a]-3:C-4:O-1:	C-4:N-2:	C(C[6a]C[6a]2)(SC[6]OO)(CC[6a]O)(NN)	C(C[6a]C[6a]2)(CC[6a]NS)(O)	N(CC[6a]CS)(NC[6a])	C(C[6a]C[6a]2)(SC[6]OO)(CC[6a]O)(NN)	C(C[6a]C[6a]2)(CC[6a]NS)(O)	N(CC[6a]CS)(NC[6a])	112.9750	0.000	1	112.9750	0.000	1	112.9793	0.406	3	112.9793	0.406	3	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:4:3:2:	3:4:1:	4:2:	C[6a]-3:S-4:C-3:N-2:	C[6a]-3:C-4:O-1:	C-4:N-2:	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(NN)	C(C[6a]C[6a]2)(CC[6a]NS)(O)	N(CC[6a]CS)(NC[6a])	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(NN)	C(C[6a]C[6a]2)(CC[6a]NS)(O)	N(CC[6a]CS)(NC[6a])	112.9815	0.902	2	112.9815	0.813	2	112.9793	0.406	3	112.9793	0.406	3	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:4:3:2:	4:2:1:	4:1:	C[6a]-3:C-4:C-3:N-2:	C-4:O-2:O-1:	C-4:C-1:	C(C[6a]C[6a]2)(CCCH)(COO)(NC)	C(CC[6a]CN)(OC)(O)	N(CC[6a]CC)(C)	C(C[6a]C[6a]2)(CCCH)(COO)(NC)	C(CC[6a]CN)(OC)(O)	N(CC[6a]CC)(C)	107.3585	2.163	2	107.3585	4.679	2	107.4270	2.353	3	107.3953	1.573	4	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:4:3:2:	4:2:1:	4:1:	C[6a]-3:C-4:C-3:N-2:	C-4:O-2:O-1:	C-4:C-1:	C(C[6a]C[6a]2)(CCHH)(COO)(NC)	C(CC[6a]CN)(OC)(O)	N(CC[6a]CC)(C)	C(C[6a]C[6a]2)(CCHH)(COO)(NC)	C(CC[6a]CN)(OC)(O)	N(CC[6a]CC)(C)	107.5640	0.000	1	107.5640	0.000	1	107.4270	2.353	3	107.3953	1.573	4	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	3:4:3:2:	4:2:1:	4:1:	C[6a]-3:C[5]-4:C-3:N-2:	C-4:O-2:O-1:	C-4:C-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(NC)	C(CC[6a]C[5]N)(OC)(O)	N(CC[6a]C[5]C)(C)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(NC)	C(CC[6a]C[5]N)(OC)(O)	N(CC[6a]C[5]C)(C)	107.3000	0.000	1	107.3000	0.000	1	107.3000	0.000	1	107.3953	1.573	4	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:2:3:1:	4:2:1:	4:4:	C-4:N-2:C-3:H-1:	C-4:O-2:O-1:	P[5]-4:C-4:	C(CC[5]HH)(NP[5])(COO)(H)	C(CCHN)(OC)(O)	N(P[5]O[5]S[5]S)(CCCH)	C(CC[5]HH)(NP[5])(COO)(H)	C(CCHN)(OC)(O)	N(P[5]O[5]S[5]S)(CCCH)	109.9690	0.000	1	109.9690	0.000	1	109.9690	0.000	1	109.9690	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:2:3:1:	4:3:1:	3:4:	C-4:N-2:C-3:H-1:	C-4:N-3:O-1:	C[5]-3:C-4:	C(CC[6a]HH)(NC[5])(CNO)(H)	C(CCHN)(NCH)(O)	N(C[5]C[5]O[5])(CCCH)	C(CC[6a]HH)(NC[5])(CNO)(H)	C(CCHN)(NCH)(O)	N(C[5]C[5]O[5])(CCCH)	110.9300	0.000	1	110.9300	0.000	1	110.9300	0.000	1	110.9300	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	2:4:1:	4:3:	C-4:C-3:N-2:H-1:	O-2:C-4:O-1:	C-4:C-3:	C(CC[6a]HH)(COO)(NC)(H)	C(OC[6a])(CCHN)(O)	N(CCCH)(COO)	C(CC[6a]HH)(COO)(NC)(H)	C(OC[6a])(CCHN)(O)	N(CCCH)(COO)	108.2120	0.000	1	108.2120	0.000	1	109.2950	2.346	2	109.2950	2.346	2	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	2:4:1:	4:3:	C-4:C-3:N-2:H-1:	O-2:C-4:O-1:	C-4:C-3:	C(CH3)(COO)(NC)(H)	C(OC[6])(CCHN)(O)	N(CCCH)(COO)	C(CH3)(COO)(NC)(H)	C(OC[6])(CCHN)(O)	N(CCCH)(COO)	110.3780	0.000	1	110.3780	0.000	1	109.2950	2.346	2	109.2950	2.346	2	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	3:4:1:	3:4:	C-4:C-3:N-2:H-1:	N-3:C-4:O-1:	C-3:C-4:	C(CCCH)(CNO)(NC)(H)	C(NC[5]H)(CCHN)(O)	N(CC[5]O)(CCCH)	C(CCCH)(CNO)(NC)(H)	C(NC[5]H)(CCHN)(O)	N(CC[5]O)(CCCH)	113.5450	0.000	1	113.5450	0.000	1	107.5367	12.147	6	107.5367	12.147	6	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	3:4:1:	3:4:	C-4:C-3:N-2:H-1:	N-3:C-4:O-1:	C-3:C-4:	C(CCCH)(CNO)(NC)(H)	C(NC[6a]C)(CCHN)(O)	N(CC[6a]C)(CCCH)	C(CCCH)(CNO)(NC)(H)	C(NC[6a]C)(CCHN)(O)	N(CC[6a]C)(CCCH)	104.7130	0.000	1	104.7130	0.000	1	107.5367	12.147	6	107.5367	12.147	6	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	3:4:1:	3:4:	C-4:C-3:N-2:H-1:	N-3:C-4:O-1:	C-3:C-4:	C(CCHH)(CNO)(NC)(H)	C(NC[6a]C)(CCHN)(O)	N(CC[6a]C)(CCCH)	C(CCHH)(CNO)(NC)(H)	C(NC[6a]C)(CCHN)(O)	N(CC[6a]C)(CCCH)	105.7980	0.000	1	105.7980	0.000	1	107.5367	12.147	6	107.5367	12.147	6	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	3:4:1:	3:4:	C-4:C-3:N-2:H-1:	N-3:C-4:O-1:	C-3:C-4:	C(CC[6a]HH)(CNO)(NC)(H)	C(NC[6a]H)(CCHN)(O)	N(CC[6a]2)(CCCH)	C(CC[6a]HH)(CNO)(NC)(H)	C(NC[6a]H)(CCHN)(O)	N(CC[6a]2)(CCCH)	109.9660	0.000	1	109.9660	0.000	1	107.5367	12.147	6	107.5367	12.147	6	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	3:4:1:	3:4:	C-4:C-3:N-2:H-1:	N-3:C-4:O-1:	C-3:C-4:	C(CH3)(CNO)(NC)(H)	C(NC[6a]C)(CCHN)(O)	N(CC[6a]2)(CCCH)	C(CH3)(CNO)(NC)(H)	C(NC[6a]C)(CCHN)(O)	N(CC[6a]2)(CCCH)	105.5990	0.478	2	105.5990	0.228	2	107.5367	12.147	6	107.5367	12.147	6	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	3:4:1:	4:2:	C-4:C-3:N-2:H-1:	C-3:C-4:H-1:	C-4:N-2:	C(CF3)(CCH)(NN)(H)	C(CC[6a]H)(CCHN)(H)	N(CCCH)(NN)	C(CF3)(CCH)(NN)(H)	C(CC[6a]H)(CCHN)(H)	N(CCCH)(NN)	111.8630	0.000	1	111.8630	0.000	1	111.8630	0.000	1	111.8630	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	3:4:1:	4:3:	C-4:C-3:N-2:H-1:	N-3:C-4:O-1:	C-4:C-3:	C(CH3)(CNO)(NC)(H)	C(NC[5]H)(CCHN)(O)	N(CCCH)(COO)	C(CH3)(CNO)(NC)(H)	C(NC[5]H)(CCHN)(O)	N(CCCH)(COO)	109.6220	0.000	1	109.6220	0.000	1	109.6220	0.000	1	108.4830	2.595	2	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	3:4:1:	4:3:	C-4:C-3:N-2:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:	C(CC[6a]HH)(CN[5]O)(NC)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(CCO)	C(CC[6a]HH)(CN[5]O)(NC)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(CCO)	107.3440	0.000	1	107.3440	0.000	1	107.3440	0.000	1	108.4830	2.595	2	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	3:4:1:	4:4:	C-4:C-3:N-2:H-1:	N-3:C-4:O-1:	C-4:C-4:	C(CC[6a]HH)(CNO)(NC)(H)	C(NC[6]H)(CCHN)(O)	N(CC[6a]CH)(CCCH)	C(CC[6a]HH)(CNO)(NC)(H)	C(NC[6]H)(CCHN)(O)	N(CC[6a]CH)(CCCH)	109.8030	0.000	1	109.8030	0.000	1	109.8030	0.000	1	109.5540	0.124	2	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	3:4:1:	4:4:	C-4:C-3:N-2:H-1:	N[5]-3:C-4:O-1:	S-4:C-4:	C(CC[6a]ClH)(CN[5]O)(NS)(H)	C(N[5]C[5]2)(CCHN)(O)	N(SC[6a]OO)(CCCH)	C(CC[6a]ClH)(CN[5]O)(NS)(H)	C(N[5]C[5]2)(CCHN)(O)	N(SC[6a]OO)(CCCH)	109.3050	0.000	1	109.3050	0.000	1	109.3050	0.000	1	109.5540	0.124	2	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	3:4:2:	4:2:	C-4:C-3:N-2:H-1:	C-3:C-4:N-2:	C-4:N-2:	C(CH3)(CCN)(NN)(H)	C(CC[6a]2)(CCHN)(NS)	N(CCCH)(NN)	C(CH3)(CCN)(NN)(H)	C(CC[6a]2)(CCHN)(NS)	N(CCCH)(NN)	104.1300	0.000	1	104.1300	0.000	1	104.1300	0.000	1	104.1300	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	3:4:4:	4:3:	P-4:C-3:N-2:H-1:	C-3:C-4:C-4:	C-4:C-3:	C(PC[6a]2O)(CCC)(NC)(H)	C(CC[6a]C)(CHNP)(CH3)	N(CCHP)(COO)	C(PC[6a]2O)(CCC)(NC)(H)	C(CC[6a]C)(CHNP)(CH3)	N(CCHP)(COO)	113.8970	0.000	1	113.8970	0.000	1	113.8970	0.000	1	113.8970	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:1:1:	3:4:	C-4:C-3:N-2:H-1:	C-4:O-1:O-1:	C-3:C-4:	C(CCHH)(COO)(NC)(H)	C(CCHN)(O)2	N(CC[6]H)(CCCH)	C(CCHH)(COO)(NC)(H)	C(CCHN)(O)2	N(CC[6]H)(CCCH)	111.8235	0.317	2	111.8235	0.101	2	111.8235	0.101	2	111.8235	0.101	2	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:1:1:	4:2:	C-4:C-3:N-2:H-1:	C-4:O-1:O-1:	C-4:N-2:	C(CC[6a]HH)(COO)(NN)(H)	C(CCHN)(O)2	N(CCCH)(NN)	C(CC[6a]HH)(COO)(NN)(H)	C(CCHN)(O)2	N(CCCH)(NN)	113.7295	1.309	2	113.7295	1.713	2	113.7295	1.713	2	113.7295	1.713	2	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:1:1:	4:3:	C-4:C-3:N-2:H-1:	C-4:H-1:H-1:	C-4:C-3:	C(CH3)(CHH)(NC)(H)	C(CCHN)(H)2	N(CCCH)(CNS)	C(CH3)(CHH)(NC)(H)	C(CCHN)(H)2	N(CCCH)(CNS)	109.8580	0.000	1	109.8580	0.000	1	109.8580	0.000	1	110.2500	5.087	6	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:1:1:	4:3:	C-4:C-3:N-2:H-1:	C-4:O-1:O-1:	C-4:C-3:	C(CCCH)(COO)(NC)(H)	C(CCHN)(O)2	N(CCCH)(CCO)	C(CCCH)(COO)(NC)(H)	C(CCHN)(O)2	N(CCCH)(CCO)	108.7467	1.530	3	108.7467	2.340	3	110.3284	6.312	5	110.2500	5.087	6	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:1:1:	4:3:	C-4:C-3:N-2:H-1:	C-4:O-1:O-1:	C-4:C-3:	C(CC[6a]HH)(COO)(NC)(H)	C(CCHN)(O)2	N(CCCH)(CCO)	C(CC[6a]HH)(COO)(NC)(H)	C(CCHN)(O)2	N(CCCH)(CCO)	113.6510	0.000	1	113.6510	0.000	1	110.3284	6.312	5	110.2500	5.087	6	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:1:1:	4:3:	C-4:C-3:N-2:H-1:	C-4:O-1:O-1:	C-4:C-3:	C(CH3)(COO)(NC)(H)	C(CCHN)(O)2	N(CCCH)(CCO)	C(CH3)(COO)(NC)(H)	C(CCHN)(O)2	N(CCCH)(CCO)	111.7510	0.000	1	111.7510	0.000	1	110.3284	6.312	5	110.2500	5.087	6	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:1:1:	4:4:	C-4:C-3:N-2:H-1:	C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(CHH)(NC)(H)	C(CCHN)(H)2	N(CCCH)(CCHH)	C(CCHH)(CHH)(NC)(H)	C(CCHN)(H)2	N(CCCH)(CCHH)	112.9010	0.000	1	112.9010	0.000	1	112.9010	0.000	1	112.9010	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	3:4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-3:C-4:	C(CC3)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CC[6a]2)(CCCH)	C(CC3)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CC[6a]2)(CCCH)	109.7730	0.000	1	109.7730	0.000	1	110.5873	6.768	23	110.5873	6.768	23	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	3:4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-3:C-4:	C(CCHH)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CC[6a]H)(CCCH)	C(CCHH)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CC[6a]H)(CCCH)	107.9517	2.548	3	107.9517	6.494	3	110.5873	6.768	23	110.5873	6.768	23	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	3:4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-3:C-4:	C(CCHH)(COO)(NC)(H)	C(CCHN)(OSn)(O)	N(CC[6a]2)(CCCH)	C(CCHH)(COO)(NC)(H)	C(CCHN)(OSn)(O)	N(CC[6a]2)(CCCH)	111.6460	0.000	1	111.6460	0.000	1	110.5873	6.768	23	110.5873	6.768	23	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	3:4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-3:C-4:	C(CC[5]CH)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CC[6a]2)(CCCH)	C(CC[5]CH)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CC[6a]2)(CCCH)	112.2790	0.000	1	112.2790	0.000	1	110.5873	6.768	23	110.5873	6.768	23	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	3:4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-3:C-4:	C(CC[5a]CH)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CC[6a]2)(CCCH)	C(CC[5a]CH)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CC[6a]2)(CCCH)	111.5910	0.000	1	111.5910	0.000	1	110.5873	6.768	23	110.5873	6.768	23	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	3:4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-3:C-4:	C(CC[5a]C[6a]H)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CC[6a]2)(CCCH)	C(CC[5a]C[6a]H)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CC[6a]2)(CCCH)	107.7030	0.000	1	107.7030	0.000	1	110.5873	6.768	23	110.5873	6.768	23	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	3:4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-3:C-4:	C(CC[6a]2H)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CC[6a]2)(CCCH)	C(CC[6a]2H)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CC[6a]2)(CCCH)	105.6170	0.000	1	105.6170	0.000	1	110.5873	6.768	23	110.5873	6.768	23	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	3:4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-3:C-4:	C(CC[6a]HH)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CC[5]H)(CCCH)	C(CC[6a]HH)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CC[5]H)(CCCH)	107.9470	0.000	1	107.9470	0.000	1	110.5873	6.768	23	110.5873	6.768	23	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	3:4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-3:C-4:	C(CC[6a]HH)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CC[6a]2)(CCCH)	C(CC[6a]HH)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CC[6a]2)(CCCH)	108.4810	0.000	1	108.4810	0.000	1	110.5873	6.768	23	110.5873	6.768	23	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	3:4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-3:C-4:	C(CC[6a]HN)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CC[6a]2)(CCCH)	C(CC[6a]HN)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CC[6a]2)(CCCH)	112.5850	1.764	6	112.5850	3.112	6	110.5873	6.768	23	110.5873	6.768	23	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	3:4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-3:C-4:	C(CH3)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CC[5]H)(CCCH)	C(CH3)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CC[5]H)(CCCH)	108.2840	0.000	1	108.2840	0.000	1	110.5873	6.768	23	110.5873	6.768	23	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	3:4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-3:C-4:	C(CH3)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CC[6a]O)(CCCH)	C(CH3)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CC[6a]O)(CCCH)	110.8900	0.000	1	110.8900	0.000	1	110.5873	6.768	23	110.5873	6.768	23	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	3:4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-3:C-4:	C(CH3)(COO)(NC)(H)	C(CCHN)(OH)(O)	N(CC[6a]O)(CCCH)	C(CH3)(COO)(NC)(H)	C(CCHN)(OH)(O)	N(CC[6a]O)(CCCH)	113.1450	0.000	2	113.1450	0.000	2	110.5873	6.768	23	110.5873	6.768	23	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	3:4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-3:C-4:	C(CHHS)(COO)(NC)(H)	C(CCHN)(OH)(O)	N(CC[6a]O)(CCCH)	C(CHHS)(COO)(NC)(H)	C(CCHN)(OH)(O)	N(CC[6a]O)(CCCH)	111.8210	1.991	2	111.8210	3.965	2	110.5873	6.768	23	110.5873	6.768	23	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	4:2:	C[5]-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:N-2:	C(C[5]C[5]N[5]H)(COO)(NN)(H)	C(CC[5]HN)(OC)(O)	N(CC[5]CH)(NN)	C(C[5]C[5]N[5]H)(COO)(NN)(H)	C(CC[5]HN)(OC)(O)	N(CC[5]CH)(NN)	110.8600	0.000	1	110.8600	0.000	1	110.8600	0.000	1	110.8600	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	4:3:	C-4:C-3:N-2:H-1:	C-4:N-2:O-1:	C-4:C-3:	C(CC[6a]HH)(CNO)(NC)(H)	C(CCHN)(NC)(O)	N(CCCH)(CCO)	C(CC[6a]HH)(CNO)(NC)(H)	C(CCHN)(NC)(O)	N(CCCH)(CCO)	110.4530	0.000	1	110.4530	0.000	1	110.4530	0.000	1	110.2415	4.944	15	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	4:3:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:C-3:	C(CBrHH)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)	C(CBrHH)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)	112.1920	0.000	1	112.1920	0.000	1	111.6287	5.683	6	110.2415	4.944	15	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	4:3:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:C-3:	C(CCCH)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)	C(CCCH)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)	110.9550	0.000	1	110.9550	0.000	1	111.6287	5.683	6	110.2415	4.944	15	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	4:3:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:C-3:	C(CCCO)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)	C(CCCO)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)	107.5910	0.000	1	107.5910	0.000	1	111.6287	5.683	6	110.2415	4.944	15	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	4:3:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:C-3:	C(CC[5]HH)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)	C(CC[5]HH)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)	111.5260	0.000	1	111.5260	0.000	1	111.6287	5.683	6	110.2415	4.944	15	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	4:3:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:C-3:	C(CC[6a]HH)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)	C(CC[6a]HH)(COO)(NC)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)	114.8260	0.000	1	114.8260	0.000	1	111.6287	5.683	6	110.2415	4.944	15	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	4:3:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:C-3:	C(CH3)(COO)(NC)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCO)	C(CH3)(COO)(NC)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCO)	112.6820	0.000	1	112.6820	0.000	1	111.6287	5.683	6	110.2415	4.944	15	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	4:3:	C[3]-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:C-3:	C(C[3]C[3]N[3]H)(COO)(NC)(H)	C(CC[3]HN)(OC)(O)	N(CC[3]CH)(CC[6a]2)	C(C[3]C[3]N[3]H)(COO)(NC)(H)	C(CC[3]HN)(OC)(O)	N(CC[3]CH)(CC[6a]2)	108.7972	0.976	5	108.7972	0.952	5	108.7972	0.952	5	110.2415	4.944	15	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	4:3:	C[5]-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:C-3:	C(C[5]C[5,6a]C[5]N)(COO)(NC)(H)	C(CC[5]HN)(OC)(O)	N(CC[5]CH)(CC[6a]2)	C(C[5]C[5,6a]C[5]N)(COO)(NC)(H)	C(CC[5]HN)(OC)(O)	N(CC[5]CH)(CC[6a]2)	109.2450	3.538	2	109.2450	12.520	2	109.2450	12.520	2	110.2415	4.944	15	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	4:3:	C[6]-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:C-3:	C(C[6]C[6,6a]C[6]O)(COO)(NC)(H)	C(CC[6]HN)(OC)(O)	N(CC[6]CH)(CCO)	C(C[6]C[6,6a]C[6]O)(COO)(NC)(H)	C(CC[6]HN)(OC)(O)	N(CC[6]CH)(CCO)	110.9220	0.000	1	110.9220	0.000	1	110.9220	0.000	1	110.2415	4.944	15	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	4:4:	C-4:C-3:N-2:H-1:	C-4:N-2:O-1:	S-4:C-4:	C(CCCH)(CNO)(NS)(H)	C(CCHN)(NN)(O)	N(SC[6a]OO)(CCCH)	C(CCCH)(CNO)(NS)(H)	C(CCHN)(NN)(O)	N(SC[6a]OO)(CCCH)	111.3710	0.000	1	111.3710	0.000	1	111.1870	0.068	2	111.2810	4.613	10	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	4:4:	C-4:C-3:N-2:H-1:	C-4:N-2:O-1:	S-4:C-4:	C(CH3)(CNO)(NS)(H)	C(CCHN)(NN)(O)	N(SC[6a]OO)(CCCH)	C(CH3)(CNO)(NS)(H)	C(CCHN)(NN)(O)	N(SC[6a]OO)(CCCH)	111.0030	0.000	1	111.0030	0.000	1	111.1870	0.068	2	111.2810	4.613	10	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	4:4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:P-4:	C(CH3)(COO)(NP)(H)	C(CCHN)(OC)(O)	N(CCCH)(PO3)	C(CH3)(COO)(NP)(H)	C(CCHN)(OC)(O)	N(CCCH)(PO3)	111.5277	1.672	3	111.5277	2.795	3	111.5277	2.795	3	111.2810	4.613	10	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	4:4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	P-4:C-4:	C(CCHH)(COO)(NP)(H)	C(CCHN)(OC)(O)	N(PRhOO)(CCCH)	C(CCHH)(COO)(NP)(H)	C(CCHN)(OC)(O)	N(PRhOO)(CCCH)	114.1220	0.000	1	114.1220	0.000	1	114.1220	0.000	1	111.2810	4.613	10	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	4:4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	S-4:C-4:	C(CCHH)(COO)(NS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)	C(CCHH)(COO)(NS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)	112.5480	0.000	1	112.5480	0.000	1	110.4327	8.237	4	111.2810	4.613	10	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	4:4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	S-4:C-4:	C(CC[6a]2H)(COO)(NS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)	C(CC[6a]2H)(COO)(NS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)	111.8860	0.000	1	111.8860	0.000	1	110.4327	8.237	4	111.2810	4.613	10	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	4:4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	S-4:C-4:	C(CC[6a]HH)(COO)(NS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)	C(CC[6a]HH)(COO)(NS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)	106.2240	0.000	1	106.2240	0.000	1	110.4327	8.237	4	111.2810	4.613	10	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:2:1:	4:4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	S-4:C-4:	C(CHHO)(COO)(NS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)	C(CHHO)(COO)(NS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)	111.0730	0.000	1	111.0730	0.000	1	110.4327	8.237	4	111.2810	4.613	10	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:3:1:	3:4:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-3:C-4:	C(CCHH)(CNO)(NC)(H)	C(CCHN)(NCC)(O)	N(CC[6a]O)(CCCH)	C(CCHH)(CNO)(NC)(H)	C(CCHN)(NCC)(O)	N(CC[6a]O)(CCCH)	111.5550	0.000	1	111.5550	0.000	1	113.0887	8.579	3	113.0887	8.579	3	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:3:1:	3:4:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-3:C-4:	C(CC[6a]HH)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	N(CC[5]O)(CCCH)	C(CC[6a]HH)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	N(CC[5]O)(CCCH)	116.4660	0.000	1	116.4660	0.000	1	113.0887	8.579	3	113.0887	8.579	3	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:3:1:	3:4:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-3:C-4:	C(CHHO)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	N(CC[6a]2)(CCCH)	C(CHHO)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	N(CC[6a]2)(CCCH)	111.2450	0.000	1	111.2450	0.000	1	113.0887	8.579	3	113.0887	8.579	3	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:3:1:	4:1:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:C-1:	C(CH3)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(C)	C(CH3)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(C)	108.6460	0.491	2	108.6460	0.241	2	108.6460	0.241	2	108.6460	0.241	2	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:3:1:	4:2:	C-4:C-3:N-2:H-1:	C-4:C-3:H-1:	C-4:N-2:	C(CCHH)(CCH)(NN)(H)	C(CCHN)(CHS)(H)	N(CCCH)(NN)	C(CCHH)(CCH)(NN)(H)	C(CCHN)(CHS)(H)	N(CCCH)(NN)	107.3930	0.000	1	107.3930	0.000	1	109.5605	9.396	2	110.3628	2.669	6	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:3:1:	4:2:	C-4:C-3:N-2:H-1:	C-4:C-3:H-1:	C-4:N-2:	C(CCHO)(CCH)(NN)(H)	C(CCHN)(CCH)(H)	N(CCCH)(NN)	C(CCHO)(CCH)(NN)(H)	C(CCHN)(CCH)(H)	N(CCCH)(NN)	111.7280	0.000	1	111.7280	0.000	1	109.5605	9.396	2	110.3628	2.669	6	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:3:1:	4:2:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:N-2:	C(CCHH)(CNO)(NN)(H)	C(CCHN)(NCH)(O)	N(CCCH)(NN)	C(CCHH)(CNO)(NN)(H)	C(CCHN)(NCH)(O)	N(CCCH)(NN)	111.8890	0.000	1	111.8890	0.000	1	110.7640	0.672	4	110.3628	2.669	6	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:3:1:	4:2:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:N-2:	C(CC[5]HO)(CNO)(NN)(H)	C(CCHN)(NCC)(O)	N(CCCH)(NN)	C(CC[5]HO)(CNO)(NN)(H)	C(CCHN)(NCC)(O)	N(CCCH)(NN)	110.3400	0.560	2	110.3400	0.314	2	110.7640	0.672	4	110.3628	2.669	6	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:3:1:	4:2:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:N-2:	C(CH3)(CNO)(NN)(H)	C(CCHN)(NCH)(O)	N(CCCH)(NN)	C(CH3)(CNO)(NN)(H)	C(CCHN)(NCH)(O)	N(CCCH)(NN)	110.4870	0.000	1	110.4870	0.000	1	110.7640	0.672	4	110.3628	2.669	6	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:3:1:	4:3:	C-4:C-3:N-2:H-1:	C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(CCH)(NC)(H)	C(CCHN)(CCC)(H)	N(CCCH)(CCO)	C(CCCH)(CCH)(NC)(H)	C(CCHN)(CCC)(H)	N(CCCH)(CCO)	109.9520	0.000	1	109.9520	0.000	1	109.9520	0.000	1	111.0874	3.267	10	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:3:1:	4:3:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:C-3:	C(CC3)(CNO)(NC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CCO)	C(CC3)(CNO)(NC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CCO)	108.1650	0.000	1	108.1650	0.000	1	111.2136	3.496	9	111.0874	3.267	10	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:3:1:	4:3:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:C-3:	C(CCCH)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)	C(CCCH)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)	110.5450	0.000	1	110.5450	0.000	1	111.2136	3.496	9	111.0874	3.267	10	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:3:1:	4:3:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:C-3:	C(CCHH)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)	C(CCHH)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)	111.2590	0.000	1	111.2590	0.000	1	111.2136	3.496	9	111.0874	3.267	10	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:3:1:	4:3:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:C-3:	C(CC[6a]HH)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)	C(CC[6a]HH)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)	112.0175	1.667	2	112.0175	2.778	2	111.2136	3.496	9	111.0874	3.267	10	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:3:1:	4:3:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:C-3:	C(CC[6a]HH)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)	C(CC[6a]HH)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)	111.0950	0.000	1	111.0950	0.000	1	111.2136	3.496	9	111.0874	3.267	10	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:3:1:	4:3:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:C-3:	C(CH3)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)	C(CH3)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)	111.4430	0.000	1	111.4430	0.000	1	111.2136	3.496	9	111.0874	3.267	10	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:3:1:	4:3:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:C-3:	C(CHHO)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)	C(CHHO)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)	114.6580	0.000	1	114.6580	0.000	1	111.2136	3.496	9	111.0874	3.267	10	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:3:1:	4:3:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:C-3:	C(CHHS)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)	C(CHHS)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)	109.7220	0.000	1	109.7220	0.000	1	111.2136	3.496	9	111.0874	3.267	10	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:3:1:	4:4:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	S-4:C-4:	C(CCCH)(CNO)(NS)(H)	C(CCHN)(NHN)(O)	N(SC[6a]OO)(CCCH)	C(CCCH)(CNO)(NS)(H)	C(CCHN)(NHN)(O)	N(SC[6a]OO)(CCCH)	109.6570	0.000	1	109.6570	0.000	1	109.6570	0.000	1	110.0615	1.618	4	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:3:1:	4:4:	C[4]-4:C-3:N-2:H-1:	C-4:C-3:H-1:	S-4:C-4:	C(C[4]C[4]2N)(CCH)(NS)(H)	C(CC[4]HN)(CCC)(H)	N(SC[6a]OO)(CC[4]CH)	C(C[4]C[4]2N)(CCH)(NS)(H)	C(CC[4]HN)(CCC)(H)	N(SC[6a]OO)(CC[4]CH)	110.4130	0.000	1	110.4130	0.000	1	110.4130	0.000	1	110.0615	1.618	4	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:1:	4:3:1:	4:4:	C[6]-4:C-3:N-2:H-1:	C-4:C-3:H-1:	C-4:S-4:	C(C[6]C[6]2H)(CCH)(NS)(H)	C(CC[6]HN)(CCH)(H)	N(CC[6]CH)(SCOO)	C(C[6]C[6]2H)(CCH)(NS)(H)	C(CC[6]HN)(CCH)(H)	N(CC[6]CH)(SCOO)	110.0880	2.137	2	110.0880	4.566	2	110.0880	4.566	2	110.0615	1.618	4	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:2:2:	3:4:1:	3:4:	C-4:C-3:C-2:N-2:	N-3:C-4:O-1:	C-3:C-4:	C(CH3)(CNO)(CN)(NC)	C(NC[6a]C)(CCCN)(O)	N(CC[6a]2)(CC3)	C(CH3)(CNO)(CN)(NC)	C(NC[6a]C)(CCCN)(O)	N(CC[6a]2)(CC3)	105.1520	0.000	1	105.1520	0.000	1	105.1520	0.000	1	105.1520	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:3:2:	4:2:1:	4:1:	C[5]-4:C[6a]-3:C-3:N-2:	C-4:O-2:O-1:	C-4:C-1:	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(COO)(NC)	C(CC[6a]C[5]N)(OC)(O)	N(CC[6a]C[5]C)(C)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(COO)(NC)	C(CC[6a]C[5]N)(OC)(O)	N(CC[6a]C[5]C)(C)	108.3060	0.000	1	108.3060	0.000	1	108.3060	0.000	1	108.3060	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:3:2:	4:3:1:	3:4:	C-4:C-3:C-3:N-2:	C-4:C-3:H-1:	C-3:C-4:	C(CC[6a]HH)(CCH)(CNO)(NC)	C(CCCN)(CCH)(H)	N(CC[6a]O)(CC3)	C(CC[6a]HH)(CCH)(CNO)(NC)	C(CCCN)(CCH)(H)	N(CC[6a]O)(CC3)	108.9185	3.483	2	108.9185	12.128	2	108.9185	12.128	2	109.1345	4.294	4	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:3:3:2:	4:3:1:	3:4:	C-4:C-3:C-3:N-2:	C-4:N-3:O-1:	C-3:C-4:	C(CC[6a]HH)(CCH)(CNO)(NC)	C(CCCN)(NCH)(O)	N(CC[6a]O)(CC3)	C(CC[6a]HH)(CCH)(CNO)(NC)	C(CCCN)(NCH)(O)	N(CC[6a]O)(CC3)	109.3505	0.753	2	109.3505	0.567	2	109.3505	0.567	2	109.1345	4.294	4	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:4:3:2:	3:4:1:	4:2:	C-4:C-4:C-3:N-2:	N-3:C-4:O-1:	C-4:N-2:	C(CH3)2(CNO)(NN)	C(NC[6a]H)(CCCN)(O)	N(CC3)(NN)	C(CH3)2(CNO)(NN)	C(NC[6a]H)(CCCN)(O)	N(CC3)(NN)	107.3863	0.131	3	107.3863	0.017	3	107.3863	0.017	3	107.3863	0.017	3	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:4:3:2:	4:1:1:	4:2:	C-4:C-4:C-3:N-2:	C-4:H-1:H-1:	C-4:C-2:	C(CH3)2(CHH)(NC)	C(CCCN)(H)2	N(CC3)(CMn)	C(CH3)2(CHH)(NC)	C(CCCN)(H)2	N(CC3)(CMn)	107.2510	0.000	1	107.2510	0.000	1	107.2510	0.000	1	107.2510	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:4:3:2:	4:2:1:	2:4:	C-4:C-4:C-3:N-2:	C-4:O-2:O-1:	N-2:C-4:	C(CH3)2(COO)(NN)	C(CCCN)(OC)(O)	N(NC[6a])(CC3)	C(CH3)2(COO)(NN)	C(CCCN)(OC)(O)	N(NC[6a])(CC3)	108.2722	4.576	6	108.2722	20.944	6	108.2722	20.944	6	108.2722	20.944	6	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:4:3:2:	4:2:1:	3:4:	C-4:C-4:C-3:N-2:	C-4:O-2:O-1:	C-3:C-4:	C(CCCN)(CH3)(COO)(NC)	C(CCCN)(OC)(O)	N(CC[6a]H)(CC3)	C(CCCN)(CH3)(COO)(NC)	C(CCCN)(OC)(O)	N(CC[6a]H)(CC3)	106.1965	3.893	2	106.1965	15.153	2	105.5243	8.932	3	105.5243	8.932	3	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:4:3:2:	4:2:1:	3:4:	C-4:C-4:C-3:N-2:	C-4:O-2:O-1:	C-3:C-4:	C(CC[6a]HH)(CCHN)(COO)(NC)	C(CCCN)(OH)(O)	N(CC[6a]O)(CC3)	C(CC[6a]HH)(CCHN)(COO)(NC)	C(CCCN)(OH)(O)	N(CC[6a]O)(CC3)	104.1800	0.000	1	104.1800	0.000	1	105.5243	8.932	3	105.5243	8.932	3	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:4:3:2:	4:2:1:	4:1:	C-4:C-4:C-3:N-2:	C-4:O-2:O-1:	C-4:H-1:	C(CCCH)(CH3)(COO)(NH)	C(CCCN)(OC)(O)	N(CC3)(H)	C(CCCH)(CH3)(COO)(NH)	C(CCCN)(OC)(O)	N(CC3)(H)	108.8620	0.000	1	108.8620	0.000	1	108.8620	0.000	1	108.8620	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:4:3:2:	4:2:1:	4:2:	C-4:C-4:C-3:N-2:	C-4:O-2:O-1:	C-4:C-2:	C(CC[6a]HH)(CCCN)(COO)(NC)	C(CCCN)(OC)(O)	N(CC3)(CS)	C(CC[6a]HH)(CCCN)(COO)(NC)	C(CCCN)(OC)(O)	N(CC3)(CS)	107.9605	0.030	2	107.9605	0.001	2	107.8738	1.385	5	107.8738	1.385	5	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:4:3:2:	4:2:1:	4:2:	C-4:C-4:C-3:N-2:	C-4:O-2:O-1:	C-4:C-2:	C(CH3)2(COO)(NC)	C(CCCN)(OC)(O)	N(CC3)(CMo)	C(CH3)2(COO)(NC)	C(CCCN)(OC)(O)	N(CC3)(CMo)	107.8160	1.661	3	107.8160	2.757	3	107.8738	1.385	5	107.8738	1.385	5	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:4:3:2:	4:2:1:	4:3:	C-4:C-4:C-3:N-2:	C-4:O-2:O-1:	C-4:C-3:	C(CH3)2(COO)(NC)	C(CCCN)(OC)(O)	N(CC3)(CCO)	C(CH3)2(COO)(NC)	C(CCCN)(OC)(O)	N(CC3)(CCO)	110.3470	0.000	1	110.3470	0.000	1	109.6537	1.633	3	109.6537	1.633	3	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:4:3:2:	4:2:1:	4:3:	C-4:C-4:C-3:N-2:	C-4:O-2:O-1:	C-4:C-3:	C(CH3)2(COO)(NC)	C(CCCN)(OCa)(O)	N(CC3)(CCO)	C(CH3)2(COO)(NC)	C(CCCN)(OCa)(O)	N(CC3)(CCO)	110.4350	0.000	1	110.4350	0.000	1	109.6537	1.633	3	109.6537	1.633	3	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:4:3:2:	4:2:1:	4:3:	C-4:C-4:C-3:N-2:	C-4:O-2:O-1:	C-4:C-3:	C(CSiHH)(CH3)(COO)(NC)	C(CCCN)(OC)(O)	N(CC3)(CCO)	C(CSiHH)(CH3)(COO)(NC)	C(CCCN)(OC)(O)	N(CC3)(CCO)	108.1790	0.000	1	108.1790	0.000	1	109.6537	1.633	3	109.6537	1.633	3	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:4:3:2:	4:2:1:	4:4:	C-4:C-4:C-3:N-2:	C-4:O-2:O-1:	S-4:C-4:	C(CH3)2(COO)(NS)	C(CCCN)(OH)(O)	N(SC[6a]OO)(CC3)	C(CH3)2(COO)(NS)	C(CCCN)(OH)(O)	N(SC[6a]OO)(CC3)	109.9970	0.000	1	109.9970	0.000	1	109.9970	0.000	1	109.9970	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:4:3:2:	4:3:1:	4:2:	C-4:C-4:C-3:N-2:	C-4:N-3:O-1:	C-4:N-2:	C(CH3)2(CNO)(NN)	C(CCCN)(NCH)(O)	N(CC3)(NN)	C(CH3)2(CNO)(NN)	C(CCCN)(NCH)(O)	N(CC3)(NN)	107.6903	1.522	8	107.6903	2.316	8	107.6903	2.316	8	107.6903	2.316	8	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:4:3:2:	4:3:1:	4:3:	C-4:C-4:C-3:N-2:	C-4:N-3:O-1:	C-4:C-3:	C(CH3)2(CNO)(NC)	C(CCCN)(NCH)(O)	N(CC3)(CCO)	C(CH3)2(CNO)(NC)	C(CCCN)(NCH)(O)	N(CC3)(CCO)	109.1440	0.000	1	109.1440	0.000	1	110.5310	3.848	2	110.5310	3.848	2	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:4:3:2:	4:3:1:	4:3:	C-4:C-4:C-3:N-2:	C-4:N-3:O-1:	C-4:C-3:	C(CH3)2(CNO)(NC)	C(CCCN)(NCH)(O)	N(CC3)(COO)	C(CH3)2(CNO)(NC)	C(CCCN)(NCH)(O)	N(CC3)(COO)	111.9180	0.000	1	111.9180	0.000	1	110.5310	3.848	2	110.5310	3.848	2	110.2447	6.863	266	110.2447	6.863	266
490	930	941	0:SP3_SP2_SP2	C	C	N	4:4:3:2:	4:3:1:	4:4:	C-4:C-4:C-3:N-2:	C-4:N-3:O-1:	S-4:C-4:	C(CH3)2(CNO)(NS)	C(CCCN)(NCH)(O)	N(SC[6a]OO)(CC3)	C(CH3)2(CNO)(NS)	C(CCCN)(NCH)(O)	N(SC[6a]OO)(CC3)	109.4690	0.000	1	109.4690	0.000	1	109.4690	0.000	1	109.4690	0.000	1	110.2447	6.863	266	110.2447	6.863	266
490	930	944	0:SP3_SP-NON_SP2	C	C	I	3:1:1:1:	2:4:1:	4:	C-3:H-1:I-1:I-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)(I)2	C(OC[3x6])(CHII)(O)	I(CCHI)	C(COO)(H)(I)2	C(OC[3x6])(CHII)(O)	I(CCHI)	111.7565	3.078	2	111.7565	9.474	2	111.7565	9.474	2	111.7565	9.474	2	109.1544	10.069	38	109.1544	10.069	38
490	930	944	0:SP3_SP-NON_SP2	C	C	I	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:I-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)2(I)	C(CC[5]H)(CHHI)(H)	I(CCHH)	C(CCH)(H)2(I)	C(CC[5]H)(CHHI)(H)	I(CCHH)	109.6550	0.000	1	109.6550	0.000	1	109.6550	0.000	1	110.8668	5.685	13	109.1544	10.069	38	109.1544	10.069	38
490	930	944	0:SP3_SP-NON_SP2	C	C	I	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:I-1:	C-3:C-4:I-1:	C-4:	C(CCI)(H)2(I)	C(CC[6a]P)(CHHI)(I)	I(CCHH)	C(CCI)(H)2(I)	C(CC[6a]P)(CHHI)(I)	I(CCHH)	112.8210	0.110	2	112.8210	0.012	2	112.8210	0.012	2	110.8668	5.685	13	109.1544	10.069	38	109.1544	10.069	38
490	930	944	0:SP3_SP-NON_SP2	C	C	I	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:I-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(H)2(I)	C(C[5]C[5,5]C[5])(CHHI)(H)	I(CCHH)	C(CC[5]H)(H)2(I)	C(C[5]C[5,5]C[5])(CHHI)(H)	I(CCHH)	113.0430	0.000	1	113.0430	0.000	1	113.0430	0.000	1	110.8668	5.685	13	109.1544	10.069	38	109.1544	10.069	38
490	930	944	0:SP3_SP-NON_SP2	C	C	I	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:I-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)2(I)	C(NC[5]H)(CHHI)(O)	I(CCHH)	C(CNO)(H)2(I)	C(NC[5]H)(CHHI)(O)	I(CCHH)	107.7750	0.000	1	107.7750	0.000	1	109.9481	5.925	8	110.8668	5.685	13	109.1544	10.069	38	109.1544	10.069	38
490	930	944	0:SP3_SP-NON_SP2	C	C	I	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:I-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)2(I)	C(NC[6]2)(CHHI)(O)	I(CCHH)	C(CNO)(H)2(I)	C(NC[6]2)(CHHI)(O)	I(CCHH)	110.4440	0.000	1	110.4440	0.000	1	109.9481	5.925	8	110.8668	5.685	13	109.1544	10.069	38	109.1544	10.069	38
490	930	944	0:SP3_SP-NON_SP2	C	C	I	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:I-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)2(I)	C(NC[6]H)(CHHI)(O)	I(CCHH)	C(CNO)(H)2(I)	C(NC[6]H)(CHHI)(O)	I(CCHH)	106.8950	0.000	1	106.8950	0.000	1	109.9481	5.925	8	110.8668	5.685	13	109.1544	10.069	38	109.1544	10.069	38
490	930	944	0:SP3_SP-NON_SP2	C	C	I	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:I-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)2(I)	C(NC[6a]C)(CHHI)(O)	I(CCHH)	C(CNO)(H)2(I)	C(NC[6a]C)(CHHI)(O)	I(CCHH)	111.3080	2.535	4	111.3080	6.429	4	109.9481	5.925	8	110.8668	5.685	13	109.1544	10.069	38	109.1544	10.069	38
490	930	944	0:SP3_SP-NON_SP2	C	C	I	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:I-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)2(I)	C(NC[6a]H)(CHHI)(O)	I(CCHH)	C(CNO)(H)2(I)	C(NC[6a]H)(CHHI)(O)	I(CCHH)	109.2390	0.000	1	109.2390	0.000	1	109.9481	5.925	8	110.8668	5.685	13	109.1544	10.069	38	109.1544	10.069	38
490	930	944	0:SP3_SP-NON_SP2	C	C	I	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:I-1:	N[6,6]-3:C-4:O-1:	C-4:	C(CN[6,6]O)(H)2(I)	C(N[6,6]C[3x6]2)(CHHI)(O)	I(CCHH)	C(CN[6,6]O)(H)2(I)	C(N[6,6]C[3x6]2)(CHHI)(O)	I(CCHH)	113.3440	0.000	1	113.3440	0.000	1	113.3440	0.000	1	110.8668	5.685	13	109.1544	10.069	38	109.1544	10.069	38
490	930	944	0:SP3_SP-NON_SP2	C	C	I	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:I-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)2(I)	C(CC[6a]H)(CHHI)(COO)	I(CCHH)	C(CCC)(H)2(I)	C(CC[6a]H)(CHHI)(COO)	I(CCHH)	111.8805	0.312	2	111.8805	0.097	2	111.8805	0.097	2	111.8805	0.097	2	109.1544	10.069	38	109.1544	10.069	38
490	930	944	0:SP3_SP-NON_SP2	C	C	I	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:I-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)2(I)	C(CHHI)(OI)(O)	I(CCHH)	C(COO)(H)2(I)	C(CHHI)(OI)(O)	I(CCHH)	108.8077	0.816	4	108.8077	0.665	4	108.8077	0.665	4	108.8077	0.665	4	109.1544	10.069	38	109.1544	10.069	38
490	930	944	0:SP3_SP-NON_SP2	C	C	I	3:1:1:1:	4:3:1:	4:	C-3:F-1:F-1:I-1:	C-4:C-3:F-1:	C-4:	C(CCF)(F)2(I)	C(CFFI)(CCF)(F)	I(CCFF)	C(CCF)(F)2(I)	C(CFFI)(CCF)(F)	I(CCFF)	118.3880	0.000	1	118.3880	0.000	1	118.3880	0.000	1	112.2817	28.254	3	109.1544	10.069	38	109.1544	10.069	38
490	930	944	0:SP3_SP-NON_SP2	C	C	I	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:I-1:	C-4:C-3:H-1:	C-4:	C(CCH)(H)2(I)	C(CHHI)(CCI)(H)	I(CCHH)	C(CCH)(H)2(I)	C(CHHI)(CCI)(H)	I(CCHH)	109.7660	0.000	1	109.7660	0.000	1	109.7660	0.000	1	112.2817	28.254	3	109.1544	10.069	38	109.1544	10.069	38
490	930	944	0:SP3_SP-NON_SP2	C	C	I	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:I-1:	C-4:N-3:O-1:	C-4:	C(CNO)(H)2(I)	C(CHHI)(NCH)(O)	I(CCHH)	C(CNO)(H)2(I)	C(CHHI)(NCH)(O)	I(CCHH)	108.6910	0.000	1	108.6910	0.000	1	108.6910	0.000	1	112.2817	28.254	3	109.1544	10.069	38	109.1544	10.069	38
490	930	944	0:SP3_SP-NON_SP2	C	C	I	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:I-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)2(I)	C(C[5]C[5]2Fe)(CHHI)(O)	I(CCHH)	C(CC[5]O)(H)2(I)	C(C[5]C[5]2Fe)(CHHI)(O)	I(CCHH)	107.2655	0.681	2	107.2655	0.464	2	107.2655	0.464	2	107.2655	0.464	2	109.1544	10.069	38	109.1544	10.069	38
490	930	944	0:SP3_SP-NON_SP2	C	C	I	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:I-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(CH3)(H)(I)	C(C[6]C[5a,6]N[6]C)(CCHI)(O)	I(CCCH)	C(CC[6]O)(CH3)(H)(I)	C(C[6]C[5a,6]N[6]C)(CCHI)(O)	I(CCCH)	106.7560	0.214	2	106.7560	0.046	2	106.7560	0.046	2	106.7560	0.046	2	109.1544	10.069	38	109.1544	10.069	38
490	930	944	0:SP3_SP-NON_SP2	C	C	I	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:I-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CH)(COO)(H)(I)	C(CCHI)(OC)(O)	I(CCCH)	C(CC[6a]CH)(COO)(H)(I)	C(CCHI)(OC)(O)	I(CCCH)	105.7160	0.000	1	105.7160	0.000	1	105.9206	1.797	10	105.9206	1.797	10	109.1544	10.069	38	109.1544	10.069	38
490	930	944	0:SP3_SP-NON_SP2	C	C	I	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:I-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HO)(COO)(H)(I)	C(CCHI)(OC)(O)	I(CCCH)	C(CC[6a]HO)(COO)(H)(I)	C(CCHI)(OC)(O)	I(CCCH)	105.8489	1.487	8	105.8489	2.212	8	105.9206	1.797	10	105.9206	1.797	10	109.1544	10.069	38	109.1544	10.069	38
490	930	944	0:SP3_SP-NON_SP2	C	C	I	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:I-1:	C-4:O-2:O-1:	C-4:	C(CHNO)(COO)(H)(I)	C(CCHI)(OC)(O)	I(CCCH)	C(CHNO)(COO)(H)(I)	C(CCHI)(OC)(O)	I(CCCH)	106.6990	0.000	1	106.6990	0.000	1	105.9206	1.797	10	105.9206	1.797	10	109.1544	10.069	38	109.1544	10.069	38
490	930	945	0:SP3_SP2_SP3	C	C	P	3:3:1:1:	2:4:1:	3:3:4:	P-3:C-3:H-1:H-1:	P-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(PC[6a]2)(CHP)(H)2	C(PC[6a])(CHHP)(H)	P(C[6a]C[6a]2)2(CCHH)	C(PC[6a]2)(CHP)(H)2	C(PC[6a])(CHHP)(H)	P(C[6a]C[6a]2)2(CCHH)	109.5080	0.253	2	109.5080	0.064	2	109.5080	0.064	2	109.5080	0.064	2	111.7439	19.911	20	111.7439	19.911	20
490	930	945	0:SP3_SP2_SP3	C	C	P	3:3:1:1:	2:4:4:	4:4:1:	P-3:C-3:H-1:H-1:	N-2:C-4:C-4:	C-4:C-4:Cl-1:	C(PClC)(CCN)(H)2	C(NC[6a])(CHHP)(CC3)	P(CCHH)2(Cl)	C(PClC)(CCN)(H)2	C(NC[6a])(CHHP)(CC3)	P(CCHH)2(Cl)	116.8095	2.145	2	116.8095	4.600	2	116.8095	4.600	2	116.8095	4.600	2	111.7439	19.911	20	111.7439	19.911	20
490	930	945	0:SP3_SP2_SP3	C	C	P	3:3:1:1:	3:3:4:	3:3:4:	P-3:C-3:H-1:H-1:	C[6]-3:N-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(PC[6a]2)(CC[6]N)(H)2	C(C[6]C[6]N[6])(NC[6a]Fe)(CHHP)	P(C[6a]C[6a]2)2(CCHH)	C(PC[6a]2)(CC[6]N)(H)2	C(C[6]C[6]N[6])(NC[6a]Fe)(CHHP)	P(C[6a]C[6a]2)2(CCHH)	108.4480	0.000	1	108.4480	0.000	1	108.4480	0.000	1	108.4480	0.000	1	111.7439	19.911	20	111.7439	19.911	20
490	930	945	0:SP3_SP2_SP3	C	C	P	3:3:1:1:	4:4:3:	4:4:4:	C-3:P-3:H-1:H-1:	C-4:C-4:C-3:	C-4:C-4:C-4:	C(CCC)(PCC)(H)2	C(CHHP)(CH3)(CCC)	P(CCHH)2(CH3)	C(CCC)(PCC)(H)2	C(CHHP)(CH3)(CCC)	P(CCHH)2(CH3)	115.5780	0.836	4	115.5780	0.698	4	115.5780	0.698	4	115.5780	0.698	4	111.7439	19.911	20	111.7439	19.911	20
490	930	945	0:SP3_SP2_SP3	C	C	P	3:3:3:1:	3:4:1:	3:3:4:	P-3:P-3:C-3:H-1:	C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(PC[6a]2)2(CCH)(H)	C(CC[6a]N)(CHPP)(H)	P(C[6a]C[6a]2)2(CCHP)	C(PC[6a]2)2(CCH)(H)	C(CC[6a]N)(CHPP)(H)	P(C[6a]C[6a]2)2(CCHP)	111.3350	4.443	2	111.3350	19.744	2	111.3350	19.744	2	111.3350	19.744	2	111.7439	19.911	20	111.7439	19.911	20
490	930	945	0:SP3_SP2_SP3	C	C	P	3:3:3:1:	4:2:2:	3:3:4:	P-3:P-3:C-3:H-1:	C-4:O-2:O-2:	C[6a]-3:C[6a]-3:C-4:	C(PC[6a]2)2(COO)(H)	C(CHPP)(OCr)2	P(C[6a]C[6a]2)2(CCHP)	C(PC[6a]2)2(COO)(H)	C(CHPP)(OCr)2	P(C[6a]C[6a]2)2(CCHP)	111.0605	7.050	4	111.0605	49.703	4	111.0605	49.703	4	111.0605	49.703	4	111.7439	19.911	20	111.7439	19.911	20
490	930	945	0:SP3_SP2_SP3	C	C	P	3:3:3:1:	4:3:1:	3:3:4:	C[6a]-3:P-3:C-3:H-1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2)(CCH)(H)	C(CC[6a]HP)(COP)(H)	P(C[6a]C[6a]2)2(CC[6a]CH)	C(C[6a]C[6a]2)(PC[6a]2)(CCH)(H)	C(CC[6a]HP)(COP)(H)	P(C[6a]C[6a]2)2(CC[6a]CH)	108.0960	1.573	2	108.0960	2.473	2	108.0960	2.473	2	108.0960	2.473	2	111.7439	19.911	20	111.7439	19.911	20
490	930	945	0:SP3_SP2_SP3	C	C	P	3:4:3:1:	4:1:1:	3:4:3:	P-3:C-4:C-3:H-1:	C-4:H-1:H-1:	C[6]-3:C-4:C-3:	C(PC[6]C)(CH3)(CHH)(H)	C(CCHP)(H)2	P(C[6]C[6]2)(CCCH)(CCC)	C(PC[6]C)(CH3)(CHH)(H)	C(CCHP)(H)2	P(C[6]C[6]2)(CCCH)(CCC)	109.3280	0.000	1	109.3280	0.000	1	109.3280	0.000	1	109.3280	0.000	1	111.7439	19.911	20	111.7439	19.911	20
490	930	945	0:SP3_SP2_SP3	C	C	P	4:3:3:3:	4:1:1:	4:4:4:	C-4:C-3:C-3:P-3:	C-4:H-1:H-1:	C-4:C-4:C-4:	C(CH3)(CHH)2(PCC)	C(CCCP)(H)2	P(CCHH)(CC3)2	C(CH3)(CHH)2(PCC)	C(CCCP)(H)2	P(CCHH)(CC3)2	109.5260	4.975	2	109.5260	24.753	2	109.5260	24.753	2	109.5260	24.753	2	111.7439	19.911	20	111.7439	19.911	20
490	930	951	0:SP2_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C[6,6]-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6,6]C[3x6]C[6,6]C)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CC[6,6]CH)(O)	H(CC[6,6]CC)	C(C[6,6]C[3x6]C[6,6]C)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CC[6,6]CH)(O)	H(CC[6,6]CC)	106.2030	0.000	1	106.2030	0.000	1	106.2030	0.000	1	106.2030	0.000	1	106.2030	0.000	1	106.2030	0.000	1
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:2:3:1:	4:2:1:	4:	O-2:O-2:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(OC[6a])2(COO)(H)	C(CHOO)(ON)(O)	H(CCOO)	C(OC[6a])2(COO)(H)	C(CHOO)(ON)(O)	H(CCOO)	110.5070	0.000	1	110.5070	0.000	1	110.5070	0.000	1	110.5070	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:2:3:1:	4:2:2:	4:	O-2:O-2:C-3:H-1:	C-4:O-2:O-2:	C-4:	C(OC[6a])2(COO)(H)	C(CHOO)(OCu)2	H(CCOO)	C(OC[6a])2(COO)(H)	C(CHOO)(OCu)2	H(CCOO)	109.1620	2.763	2	109.1620	7.636	2	109.1620	7.636	2	109.1620	7.636	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	2:4:1:	4:	O-2:C-3:H-1:H-1:	N-2:C-4:O-1:	C-4:	C(OC[6a])(CNO)(H)2	C(NC[6])(CHHO)(O)	H(CCHO)	C(OC[6a])(CNO)(H)2	C(NC[6])(CHHO)(O)	H(CCHO)	109.2185	0.077	2	109.2185	0.006	2	109.2185	0.006	2	109.5505	0.938	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	2:4:1:	4:	O-2:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(OC[6a])(COO)(H)2	C(OC[6])(CHHO)(O)	H(CCHO)	C(OC[6a])(COO)(H)2	C(OC[6])(CHHO)(O)	H(CCHO)	109.4040	1.348	4	109.4040	1.818	4	109.6015	1.073	13	109.5505	0.938	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	2:4:1:	4:	O-2:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(OC[6a])(COO)(H)2	C(OC[6a])(CHHO)(O)	H(CCHO)	C(OC[6a])(COO)(H)2	C(OC[6a])(CHHO)(O)	H(CCHO)	109.6893	0.948	9	109.6893	0.900	9	109.6015	1.073	13	109.5505	0.938	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:1:	4:	O-2:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(OC[6])(CCH)(H)2	C(CC[5]H)(CHHO)(H)	H(CCHO)	C(OC[6])(CCH)(H)2	C(CC[5]H)(CHHO)(H)	H(CCHO)	108.4297	0.154	4	108.4297	0.024	4	110.2425	4.093	14	109.4748	1.027	241	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:1:	4:	O-2:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(OC[6])(CCH)(H)2	C(CC[6a]C)(CHHO)(H)	H(CCHO)	C(OC[6])(CCH)(H)2	C(CC[6a]C)(CHHO)(H)	H(CCHO)	109.1800	0.021	2	109.1800	0.000	2	110.2425	4.093	14	109.4748	1.027	241	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:1:	4:	O-2:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(OC[6a])(CCH)(H)2	C(CC[6a]H)(CHHO)(H)	H(CCHO)	C(OC[6a])(CCH)(H)2	C(CC[6a]H)(CHHO)(H)	H(CCHO)	110.1870	0.062	2	110.1870	0.004	2	110.2425	4.093	14	109.4748	1.027	241	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:1:	4:	O-2:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(OP[6])(CCH)(H)2	C(CC[6]H)(CHHO)(H)	H(CCHO)	C(OP[6])(CCH)(H)2	C(CC[6]H)(CHHO)(H)	H(CCHO)	111.8237	2.132	6	111.8237	4.545	6	110.2425	4.093	14	109.4748	1.027	241	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:1:	4:	O-2:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(OC[5a])(CNO)(H)2	C(NC[6a]C)(CHHO)(O)	H(CCHO)	C(OC[5a])(CNO)(H)2	C(NC[6a]C)(CHHO)(O)	H(CCHO)	110.0385	0.612	8	110.0385	0.374	8	109.5827	0.394	151	109.4748	1.027	241	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:1:	4:	O-2:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(OC[5a])(CNO)(H)2	C(NC[6a]H)(CHHO)(O)	H(CCHO)	C(OC[5a])(CNO)(H)2	C(NC[6a]H)(CHHO)(O)	H(CCHO)	108.5005	1.176	2	108.5005	1.383	2	109.5827	0.394	151	109.4748	1.027	241	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:1:	4:	O-2:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(OC[6a])(CNO)(H)2	C(NC[5a]H)(CHHO)(O)	H(CCHO)	C(OC[6a])(CNO)(H)2	C(NC[5a]H)(CHHO)(O)	H(CCHO)	109.6413	0.266	9	109.6413	0.071	9	109.5827	0.394	151	109.4748	1.027	241	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:1:	4:	O-2:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(OC[6a])(CNO)(H)2	C(NC[6]2)(CHHO)(O)	H(CCHO)	C(OC[6a])(CNO)(H)2	C(NC[6]2)(CHHO)(O)	H(CCHO)	110.2527	0.066	4	110.2527	0.004	4	109.5827	0.394	151	109.4748	1.027	241	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:1:	4:	O-2:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(OC[6a])(CNO)(H)2	C(NC[6]H)(CHHO)(O)	H(CCHO)	C(OC[6a])(CNO)(H)2	C(NC[6]H)(CHHO)(O)	H(CCHO)	109.1593	0.113	4	109.1593	0.013	4	109.5827	0.394	151	109.4748	1.027	241	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:1:	4:	O-2:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(OC[6a])(CNO)(H)2	C(NC[6a]2)(CHHO)(O)	H(CCHO)	C(OC[6a])(CNO)(H)2	C(NC[6a]2)(CHHO)(O)	H(CCHO)	109.8118	0.191	8	109.8118	0.036	8	109.5827	0.394	151	109.4748	1.027	241	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:1:	4:	O-2:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(OC[6a])(CNO)(H)2	C(NC[6a]C)(CHHO)(O)	H(CCHO)	C(OC[6a])(CNO)(H)2	C(NC[6a]C)(CHHO)(O)	H(CCHO)	109.5518	0.342	9	109.5518	0.117	9	109.5827	0.394	151	109.4748	1.027	241	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:1:	4:	O-2:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(OC[6a])(CNO)(H)2	C(NC[6a]H)(CHHO)(O)	H(CCHO)	C(OC[6a])(CNO)(H)2	C(NC[6a]H)(CHHO)(O)	H(CCHO)	109.5468	0.668	103	109.5468	0.446	103	109.5827	0.394	151	109.4748	1.027	241	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:1:	4:	O-2:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(OC[6a])(CNO)(H)2	C(NN[5]H)(CHHO)(O)	H(CCHO)	C(OC[6a])(CNO)(H)2	C(NN[5]H)(CHHO)(O)	H(CCHO)	109.0010	0.054	2	109.0010	0.003	2	109.5827	0.394	151	109.4748	1.027	241	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:1:	4:	O-2:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(OC[6a])(CNO)(H)2	C(NN[6]H)(CHHO)(O)	H(CCHO)	C(OC[6a])(CNO)(H)2	C(NN[6]H)(CHHO)(O)	H(CCHO)	109.7420	0.018	2	109.7420	0.000	2	109.5827	0.394	151	109.4748	1.027	241	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:1:	4:	S-2:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(SC[6a])(CCH)(H)2	C(CC[6a]C)(CHHS)(H)	H(CCHS)	C(SC[6a])(CCH)(H)2	C(CC[6a]C)(CHHS)(H)	H(CCHS)	110.0165	0.036	2	110.0165	0.001	2	109.7313	0.109	4	109.4748	1.027	241	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:1:	4:	S-2:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(SC[6a])(CCH)(H)2	C(CC[6a]H)(CHHS)(H)	H(CCHS)	C(SC[6a])(CCH)(H)2	C(CC[6a]H)(CHHS)(H)	H(CCHS)	109.4460	0.010	2	109.4460	0.000	2	109.7313	0.109	4	109.4748	1.027	241	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:1:	4:	S-2:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(SC[5])(CNO)(H)2	C(NC[6]H)(CHHS)(O)	H(CCHS)	C(SC[5])(CNO)(H)2	C(NC[6]H)(CHHS)(O)	H(CCHS)	109.6220	0.031	2	109.6220	0.001	2	109.0385	1.552	70	109.4748	1.027	241	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:1:	4:	S-2:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(SC[5a])(CNO)(H)2	C(NC[6]H)(CHHS)(O)	H(CCHS)	C(SC[5a])(CNO)(H)2	C(NC[6]H)(CHHS)(O)	H(CCHS)	110.2190	0.075	2	110.2190	0.006	2	109.0385	1.552	70	109.4748	1.027	241	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:1:	4:	S-2:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(SC[5a])(CNO)(H)2	C(NC[6a]C)(CHHS)(O)	H(CCHS)	C(SC[5a])(CNO)(H)2	C(NC[6a]C)(CHHS)(O)	H(CCHS)	109.5440	0.044	2	109.5440	0.002	2	109.0385	1.552	70	109.4748	1.027	241	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:1:	4:	S-2:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(SC[5a])(CNO)(H)2	C(NC[6a]H)(CHHS)(O)	H(CCHS)	C(SC[5a])(CNO)(H)2	C(NC[6a]H)(CHHS)(O)	H(CCHS)	109.2484	1.131	27	109.2484	1.279	27	109.0385	1.552	70	109.4748	1.027	241	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:1:	4:	S-2:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(SC[6a])(CNO)(H)2	C(NC[6]H)(CHHS)(O)	H(CCHS)	C(SC[6a])(CNO)(H)2	C(NC[6]H)(CHHS)(O)	H(CCHS)	110.2365	0.040	2	110.2365	0.002	2	109.0385	1.552	70	109.4748	1.027	241	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:1:	4:	S-2:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(SC[6a])(CNO)(H)2	C(NC[6a]H)(CHHS)(O)	H(CCHS)	C(SC[6a])(CNO)(H)2	C(NC[6a]H)(CHHS)(O)	H(CCHS)	108.6785	1.342	35	108.6785	1.801	35	109.0385	1.552	70	109.4748	1.027	241	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:1:	4:	Se-2:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(SeC[6a])(CCH)(H)2	C(CC[6a]H)(CSeHH)(H)	H(CSeCH)	C(SeC[6a])(CCH)(H)2	C(CC[6a]H)(CSeHH)(H)	H(CSeCH)	110.7085	0.006	2	110.7085	0.000	2	110.7085	0.000	2	109.4748	1.027	241	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:2:	4:	O-2:C-3:H-1:H-1:	C-3:C-4:C-2:	C-4:	C(OC[6a])(CCC)(H)2	C(CC[6a]H)(CHHO)(CN)	H(CCHO)	C(OC[6a])(CCC)(H)2	C(CC[6a]H)(CHHO)(CN)	H(CCHO)	110.3134	0.151	10	110.3134	0.023	10	110.3134	0.023	10	109.8805	0.758	13	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:2:	4:	S-2:C-3:H-1:H-1:	C-3:C-4:C-2:	C-4:	C(SC[5a])(CCC)(H)2	C(CC[6a]H)(CHHS)(CN)	H(CCHS)	C(SC[5a])(CCC)(H)2	C(CC[6a]H)(CHHS)(CN)	H(CCHS)	109.1530	0.000	1	109.1530	0.000	1	108.4373	0.384	3	109.8805	0.758	13	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:2:	4:	S-2:C-3:H-1:H-1:	C-3:C-4:C-2:	C-4:	C(SC[6])(CCC)(H)2	C(CC[6a]H)(CHHS)(CN)	H(CCHS)	C(SC[6])(CCC)(H)2	C(CC[6a]H)(CHHS)(CN)	H(CCHS)	108.0795	0.023	2	108.0795	0.001	2	108.4373	0.384	3	109.8805	0.758	13	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:3:	4:	O-2:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(OC[6a])(CCC)(H)2	C(CC[5a]H)(CHHO)(COO)	H(CCHO)	C(OC[6a])(CCC)(H)2	C(CC[5a]H)(CHHO)(COO)	H(CCHO)	110.1615	0.012	2	110.1615	0.000	2	110.0598	0.070	38	109.9569	0.133	48	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:3:	4:	O-2:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(OC[6a])(CCC)(H)2	C(CC[6a]H)(CHHO)(CCH)	H(CCHO)	C(OC[6a])(CCC)(H)2	C(CC[6a]H)(CHHO)(CCH)	H(CCHO)	109.2855	0.006	2	109.2855	0.000	2	110.0598	0.070	38	109.9569	0.133	48	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:3:	4:	O-2:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(OC[6a])(CCC)(H)2	C(CC[6a]H)(CHHO)(CCO)	H(CCHO)	C(OC[6a])(CCC)(H)2	C(CC[6a]H)(CHHO)(CCO)	H(CCHO)	110.1569	0.108	7	110.1569	0.012	7	110.0598	0.070	38	109.9569	0.133	48	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:3:	4:	O-2:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(OC[6a])(CCC)(H)2	C(CC[6a]H)(CHHO)(COO)	H(CCHO)	C(OC[6a])(CCC)(H)2	C(CC[6a]H)(CHHO)(COO)	H(CCHO)	110.0844	0.215	27	110.0844	0.046	27	110.0598	0.070	38	109.9569	0.133	48	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:3:	4:	O-2:C-3:H-1:H-1:	C-3:C-4:N-3:	C-4:	C(ON[6])(CCN)(H)2	C(CC[6a]H)(CHHO)(NOO)	H(CCHO)	C(ON[6])(CCN)(H)2	C(CC[6a]H)(CHHO)(NOO)	H(CCHO)	109.8845	0.499	4	109.8845	0.249	4	109.8845	0.249	4	109.9569	0.133	48	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	3:4:3:	4:	S-2:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(SC[6a])(CCC)(H)2	C(CC[6a]H)(CHHS)(CNO)	H(CCHS)	C(SC[6a])(CCC)(H)2	C(CC[6a]H)(CHHS)(CNO)	H(CCHS)	109.3532	0.254	6	109.3532	0.065	6	109.3532	0.065	6	109.9569	0.133	48	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:1:1:	4:	O-2:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(OC[5])(CHH)(H)2	C(CHHO)(H)2	H(CCHO)	C(OC[5])(CHH)(H)2	C(CHHO)(H)2	H(CCHO)	115.2370	2.514	2	115.2370	6.323	2	115.2370	6.323	2	109.3035	1.138	149	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:1:1:	4:	O-2:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(OC[6a])(COO)(H)2	C(CHHO)(O)2	H(CCHO)	C(OC[6a])(COO)(H)2	C(CHHO)(O)2	H(CCHO)	109.2968	0.618	115	109.2968	0.382	115	109.2968	0.382	115	109.3035	1.138	149	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:1:1:	4:	S-2:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(SC[5])(COO)(H)2	C(CHHS)(O)2	H(CCHS)	C(SC[5])(COO)(H)2	C(CHHS)(O)2	H(CCHS)	109.3200	0.037	2	109.3200	0.001	2	108.9569	1.431	32	109.3035	1.138	149	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:1:1:	4:	S-2:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(SC[5a])(COO)(H)2	C(CHHS)(O)2	H(CCHS)	C(SC[5a])(COO)(H)2	C(CHHS)(O)2	H(CCHS)	109.1114	1.282	9	109.1114	1.643	9	108.9569	1.431	32	109.3035	1.138	149	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:1:1:	4:	S-2:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(SC[6])(COO)(H)2	C(CHHS)(O)2	H(CCHS)	C(SC[6])(COO)(H)2	C(CHHS)(O)2	H(CCHS)	109.1197	1.164	10	109.1197	1.356	10	108.9569	1.431	32	109.3035	1.138	149	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:1:1:	4:	S-2:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(SC[6a])(COO)(H)2	C(CHHS)(O)2	H(CCHS)	C(SC[6a])(COO)(H)2	C(CHHS)(O)2	H(CCHS)	108.6164	1.303	11	108.6164	1.699	11	108.9569	1.431	32	109.3035	1.138	149	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	O-2:C-3:H-1:H-1:	C-4:C-2:H-1:	C-4:	C(OC[6])(CCH)(H)2	C(CHHO)(CC)(H)	H(CCHO)	C(OC[6])(CCH)(H)2	C(CHHO)(CC)(H)	H(CCHO)	110.5950	0.054	2	110.5950	0.003	2	110.5950	0.003	2	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	O-2:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(OC[6a])(CNO)(H)2	C(CHHO)(NC)(O)	H(CCHO)	C(OC[6a])(CNO)(H)2	C(CHHO)(NC)(O)	H(CCHO)	108.3267	1.503	3	108.3267	2.259	3	108.3267	2.259	3	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	O-2:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(OB[6a])(COO)(H)2	C(CHHO)(OC)(O)	H(CCHO)	C(OB[6a])(COO)(H)2	C(CHHO)(OC)(O)	H(CCHO)	108.7060	0.662	2	108.7060	0.438	2	109.4572	0.483	480	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	O-2:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(OC[5a])(COO)(H)2	C(CHHO)(OC)(O)	H(CCHO)	C(OC[5a])(COO)(H)2	C(CHHO)(OC)(O)	H(CCHO)	108.9172	0.626	6	108.9172	0.392	6	109.4572	0.483	480	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	O-2:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(OC[6a])(COO)(H)2	C(CHHO)(OC)(O)	H(CCHO)	C(OC[6a])(COO)(H)2	C(CHHO)(OC)(O)	H(CCHO)	109.4035	0.657	277	109.4035	0.432	277	109.4572	0.483	480	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	O-2:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(OC[6a])(COO)(H)2	C(CHHO)(OCo)(O)	H(CCHO)	C(OC[6a])(COO)(H)2	C(CHHO)(OCo)(O)	H(CCHO)	108.6399	0.177	9	108.6399	0.031	9	109.4572	0.483	480	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	O-2:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(OC[6a])(COO)(H)2	C(CHHO)(OCu)(O)	H(CCHO)	C(OC[6a])(COO)(H)2	C(CHHO)(OCu)(O)	H(CCHO)	109.0617	0.649	10	109.0617	0.421	10	109.4572	0.483	480	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	O-2:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(OC[6a])(COO)(H)2	C(CHHO)(OH)(O)	H(CCHO)	C(OC[6a])(COO)(H)2	C(CHHO)(OH)(O)	H(CCHO)	109.7227	0.695	147	109.7227	0.482	147	109.4572	0.483	480	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	O-2:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(OC[6a])(COO)(H)2	C(CHHO)(OMg)(O)	H(CCHO)	C(OC[6a])(COO)(H)2	C(CHHO)(OMg)(O)	H(CCHO)	109.6191	0.228	10	109.6191	0.052	10	109.4572	0.483	480	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	O-2:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(OC[6a])(COO)(H)2	C(CHHO)(OMn)(O)	H(CCHO)	C(OC[6a])(COO)(H)2	C(CHHO)(OMn)(O)	H(CCHO)	109.1700	0.888	4	109.1700	0.789	4	109.4572	0.483	480	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	O-2:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(OC[6a])(COO)(H)2	C(CHHO)(ONi)(O)	H(CCHO)	C(OC[6a])(COO)(H)2	C(CHHO)(ONi)(O)	H(CCHO)	109.4033	0.604	6	109.4033	0.365	6	109.4572	0.483	480	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	O-2:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(OC[6a])(COO)(H)2	C(CHHO)(OOs)(O)	H(CCHO)	C(OC[6a])(COO)(H)2	C(CHHO)(OOs)(O)	H(CCHO)	108.4345	0.049	2	108.4345	0.002	2	109.4572	0.483	480	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	O-2:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(OC[6a])(COO)(H)2	C(CHHO)(OPt)(O)	H(CCHO)	C(OC[6a])(COO)(H)2	C(CHHO)(OPt)(O)	H(CCHO)	108.4288	0.212	4	108.4288	0.045	4	109.4572	0.483	480	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	O-2:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(OC[6a])(COO)(H)2	C(CHHO)(OSn)(O)	H(CCHO)	C(OC[6a])(COO)(H)2	C(CHHO)(OSn)(O)	H(CCHO)	108.7710	0.473	3	108.7710	0.223	3	109.4572	0.483	480	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	S-2:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SC[3x3,4,3x5,14x6])(COO)(H)2	C(CHHS)(OC)(O)	H(CCHS)	C(SC[3x3,4,3x5,14x6])(COO)(H)2	C(CHHS)(OC)(O)	H(CCHS)	108.4136	1.089	13	108.4136	1.186	13	108.9460	1.057	98	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	S-2:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SC[5])(COO)(H)2	C(CHHS)(OCo)(O)	H(CCHS)	C(SC[5])(COO)(H)2	C(CHHS)(OCo)(O)	H(CCHS)	108.6110	0.000	1	108.6110	0.000	1	108.9460	1.057	98	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	S-2:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SC[5])(COO)(H)2	C(CHHS)(OH)(O)	H(CCHS)	C(SC[5])(COO)(H)2	C(CHHS)(OH)(O)	H(CCHS)	108.3757	0.151	4	108.3757	0.023	4	108.9460	1.057	98	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	S-2:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SC[5])(COO)(H)2	C(CHHS)(ONi)(O)	H(CCHS)	C(SC[5])(COO)(H)2	C(CHHS)(ONi)(O)	H(CCHS)	109.4875	0.026	2	109.4875	0.001	2	108.9460	1.057	98	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	S-2:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SC[5a])(COO)(H)2	C(CHHS)(OC)(O)	H(CCHS)	C(SC[5a])(COO)(H)2	C(CHHS)(OC)(O)	H(CCHS)	108.9353	1.414	15	108.9353	1.999	15	108.9460	1.057	98	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	S-2:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SC[5a])(COO)(H)2	C(CHHS)(OCd)(O)	H(CCHS)	C(SC[5a])(COO)(H)2	C(CHHS)(OCd)(O)	H(CCHS)	108.3095	0.431	4	108.3095	0.186	4	108.9460	1.057	98	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	S-2:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SC[5a])(COO)(H)2	C(CHHS)(OCo)(O)	H(CCHS)	C(SC[5a])(COO)(H)2	C(CHHS)(OCo)(O)	H(CCHS)	110.1970	0.017	2	110.1970	0.000	2	108.9460	1.057	98	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	S-2:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SC[5a])(COO)(H)2	C(CHHS)(OH)(O)	H(CCHS)	C(SC[5a])(COO)(H)2	C(CHHS)(OH)(O)	H(CCHS)	109.1431	0.912	14	109.1431	0.831	14	108.9460	1.057	98	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	S-2:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SC[5a])(COO)(H)2	C(CHHS)(OMn)(O)	H(CCHS)	C(SC[5a])(COO)(H)2	C(CHHS)(OMn)(O)	H(CCHS)	109.9635	0.006	2	109.9635	0.000	2	108.9460	1.057	98	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	S-2:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SC[6])(COO)(H)2	C(CHHS)(OH)(O)	H(CCHS)	C(SC[6])(COO)(H)2	C(CHHS)(OH)(O)	H(CCHS)	110.3667	0.066	4	110.3667	0.004	4	108.9460	1.057	98	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	S-2:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SC[6a])(COO)(H)2	C(CHHS)(OC)(O)	H(CCHS)	C(SC[6a])(COO)(H)2	C(CHHS)(OC)(O)	H(CCHS)	108.2094	0.615	12	108.2094	0.378	12	108.9460	1.057	98	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:1:	4:	S-2:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SC[6a])(COO)(H)2	C(CHHS)(OH)(O)	H(CCHS)	C(SC[6a])(COO)(H)2	C(CHHS)(OH)(O)	H(CCHS)	109.2270	0.793	25	109.2270	0.629	25	108.9460	1.057	98	109.3694	0.629	583	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:2:	4:	O-2:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(OC[6a])(COO)(H)2	C(CHHO)(OCu)2	H(CCHO)	C(OC[6a])(COO)(H)2	C(CHHO)(OCu)2	H(CCHO)	108.9050	0.217	4	108.9050	0.047	4	109.0508	0.079	6	108.9187	0.275	13	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:2:	4:	O-2:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(OC[6a])(COO)(H)2	C(CHHO)(OSn)2	H(CCHO)	C(OC[6a])(COO)(H)2	C(CHHO)(OSn)2	H(CCHO)	109.3425	0.019	2	109.3425	0.000	2	109.0508	0.079	6	108.9187	0.275	13	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:2:2:	4:	S-2:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(SC[6a])(COO)(H)2	C(CHHS)(OCu)2	H(CCHS)	C(SC[6a])(COO)(H)2	C(CHHS)(OCu)2	H(CCHS)	108.8054	0.672	7	108.8054	0.452	7	108.8054	0.452	7	108.9187	0.275	13	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	N-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NC[5])(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(NC[5])(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	109.0320	0.030	2	109.0320	0.001	2	109.0320	0.001	2	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	O-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(OB[6,6])(CCH)(H)2	C(CHHO)(CHH)(H)	H(CCHO)	C(OB[6,6])(CCH)(H)2	C(CHHO)(CHH)(H)	H(CCHO)	109.7700	0.000	1	109.7700	0.000	1	109.8390	0.736	268	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	O-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(OC[5])(CCH)(H)2	C(CHHO)(CCC)(H)	H(CCHO)	C(OC[5])(CCH)(H)2	C(CHHO)(CCC)(H)	H(CCHO)	109.0905	0.290	6	109.0905	0.084	6	109.8390	0.736	268	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	O-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(OC[5])(CCH)(H)2	C(CHHO)(CCH)(H)	H(CCHO)	C(OC[5])(CCH)(H)2	C(CHHO)(CCH)(H)	H(CCHO)	110.3277	2.028	10	110.3277	4.111	10	109.8390	0.736	268	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	O-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(OC[5a])(CCH)(H)2	C(CHHO)(CCC)(H)	H(CCHO)	C(OC[5a])(CCH)(H)2	C(CHHO)(CCC)(H)	H(CCHO)	108.6390	0.597	3	108.6390	0.356	3	109.8390	0.736	268	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	O-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(OC[6])(CCH)(H)2	C(CHHO)(CCH)(H)	H(CCHO)	C(OC[6])(CCH)(H)2	C(CHHO)(CCH)(H)	H(CCHO)	109.8590	0.841	9	109.8590	0.706	9	109.8390	0.736	268	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	O-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(OC[6])(CCH)(H)2	C(CHHO)(CHH)(H)	H(CCHO)	C(OC[6])(CCH)(H)2	C(CHHO)(CHH)(H)	H(CCHO)	110.1249	0.636	8	110.1249	0.404	8	109.8390	0.736	268	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	O-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(OC[6a])(CCH)(H)2	C(CHHO)(CCC)(H)	H(CCHO)	C(OC[6a])(CCH)(H)2	C(CHHO)(CCC)(H)	H(CCHO)	110.5229	0.859	28	110.5229	0.737	28	109.8390	0.736	268	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	O-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(OC[6a])(CCH)(H)2	C(CHHO)(CCH)(H)	H(CCHO)	C(OC[6a])(CCH)(H)2	C(CHHO)(CCH)(H)	H(CCHO)	109.6720	0.743	63	109.6720	0.552	63	109.8390	0.736	268	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	O-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(OC[6a])(CCH)(H)2	C(CHHO)(CCl2)(H)	H(CCHO)	C(OC[6a])(CCH)(H)2	C(CHHO)(CCl2)(H)	H(CCHO)	110.3298	0.395	8	110.3298	0.156	8	109.8390	0.736	268	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	O-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(OC[6a])(CCH)(H)2	C(CHHO)(CHH)(H)	H(CCHO)	C(OC[6a])(CCH)(H)2	C(CHHO)(CHH)(H)	H(CCHO)	109.8465	0.716	114	109.8465	0.512	114	109.8390	0.736	268	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	O-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(OP[6])(CCH)(H)2	C(CHHO)(CCH)(H)	H(CCHO)	C(OP[6])(CCH)(H)2	C(CHHO)(CCH)(H)	H(CCHO)	109.1384	0.175	18	109.1384	0.030	18	109.8390	0.736	268	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	O-2:C-3:H-1:H-1:	C-4:C-3:I-1:	C-4:	C(OC[6a])(CCI)(H)2	C(CHHO)(CCI)(I)	H(CCHO)	C(OC[6a])(CCI)(H)2	C(CHHO)(CCI)(I)	H(CCHO)	108.5540	0.033	2	108.5540	0.001	2	108.7765	0.035	6	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	O-2:C-3:H-1:H-1:	C-4:C-3:I-1:	C-4:	C(OC[6a])(CCI)(H)2	C(CHHO)(CHI)(I)	H(CCHO)	C(OC[6a])(CCI)(H)2	C(CHHO)(CHI)(I)	H(CCHO)	108.8877	0.096	4	108.8877	0.009	4	108.7765	0.035	6	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	O-2:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(OC[6])(CCO)(H)2	C(CHHO)(CCH)(O)	H(CCHO)	C(OC[6])(CCO)(H)2	C(CHHO)(CCH)(O)	H(CCHO)	107.7495	0.011	2	107.7495	0.000	2	108.0343	0.243	3	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	O-2:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(OC[6a])(CCO)(H)2	C(CHHO)(CCC)(O)	H(CCHO)	C(OC[6a])(CCO)(H)2	C(CHHO)(CCC)(O)	H(CCHO)	108.6040	0.000	1	108.6040	0.000	1	108.0343	0.243	3	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	O-2:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(OC[6a])(CNO)(H)2	C(CHHO)(NCC)(O)	H(CCHO)	C(OC[6a])(CNO)(H)2	C(CHHO)(NCC)(O)	H(CCHO)	109.4763	1.116	18	109.4763	1.246	18	109.3099	0.667	308	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	O-2:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(OC[6a])(CNO)(H)2	C(CHHO)(NCH)(O)	H(CCHO)	C(OC[6a])(CNO)(H)2	C(CHHO)(NCH)(O)	H(CCHO)	109.2352	0.879	213	109.2352	0.773	213	109.3099	0.667	308	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	O-2:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(OC[6a])(CNO)(H)2	C(CHHO)(NCN)(O)	H(CCHO)	C(OC[6a])(CNO)(H)2	C(CHHO)(NCN)(O)	H(CCHO)	109.7603	0.048	3	109.7603	0.002	3	109.3099	0.667	308	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	O-2:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(OC[6a])(CNO)(H)2	C(CHHO)(NHH)(O)	H(CCHO)	C(OC[6a])(CNO)(H)2	C(CHHO)(NHH)(O)	H(CCHO)	109.4535	0.060	2	109.4535	0.004	2	109.3099	0.667	308	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	O-2:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(OC[6a])(CNO)(H)2	C(CHHO)(NHN)(O)	H(CCHO)	C(OC[6a])(CNO)(H)2	C(CHHO)(NHN)(O)	H(CCHO)	109.4667	0.469	72	109.4667	0.220	72	109.3099	0.667	308	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	S-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SC[5])(CCH)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	C(SC[5])(CCH)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	108.8100	0.006	2	108.8100	0.000	2	109.1832	0.518	17	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	S-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SC[5a])(CCH)(H)2	C(CHHS)(CCH)(H)	H(CCHS)	C(SC[5a])(CCH)(H)2	C(CHHS)(CCH)(H)	H(CCHS)	109.2460	0.034	2	109.2460	0.001	2	109.1832	0.518	17	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	S-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SC[5a])(CCH)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	C(SC[5a])(CCH)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	109.0380	0.110	4	109.0380	0.012	4	109.1832	0.518	17	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	S-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SC[6])(CCH)(H)2	C(CHHS)(CCH)(H)	H(CCHS)	C(SC[6])(CCH)(H)2	C(CHHS)(CCH)(H)	H(CCHS)	108.8570	0.000	1	108.8570	0.000	1	109.1832	0.518	17	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	S-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SC[6])(CCH)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	C(SC[6])(CCH)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	108.0560	0.014	2	108.0560	0.000	2	109.1832	0.518	17	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	S-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SC[6a])(CCH)(H)2	C(CHHS)(CCH)(H)	H(CCHS)	C(SC[6a])(CCH)(H)2	C(CHHS)(CCH)(H)	H(CCHS)	108.8405	0.069	2	108.8405	0.005	2	109.1832	0.518	17	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	S-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SC[6a])(CCH)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	C(SC[6a])(CCH)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	110.3003	0.047	4	110.3003	0.002	4	109.1832	0.518	17	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	S-2:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(SC[5a])(CCO)(H)2	C(CHHS)(CCN)(O)	H(CCHS)	C(SC[5a])(CCO)(H)2	C(CHHS)(CCN)(O)	H(CCHS)	108.9800	0.031	2	108.9800	0.001	2	108.9800	0.001	2	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	S-2:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(SC[5])(CNO)(H)2	C(CHHS)(NHH)(O)	H(CCHS)	C(SC[5])(CNO)(H)2	C(CHHS)(NHH)(O)	H(CCHS)	112.2460	8.243	2	112.2460	67.954	2	109.9101	15.823	8	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	S-2:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(SC[5a])(CNO)(H)2	C(CHHS)(NHH)(O)	H(CCHS)	C(SC[5a])(CNO)(H)2	C(CHHS)(NHH)(O)	H(CCHS)	110.4050	0.017	2	110.4050	0.000	2	109.9101	15.823	8	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	S-2:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(SC[5a])(CNO)(H)2	C(CHHS)(NHN)(O)	H(CCHS)	C(SC[5a])(CNO)(H)2	C(CHHS)(NHN)(O)	H(CCHS)	110.2950	0.008	2	110.2950	0.000	2	109.9101	15.823	8	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:1:	4:	S-2:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(SC[6])(CNO)(H)2	C(CHHS)(NHH)(O)	H(CCHS)	C(SC[6])(CNO)(H)2	C(CHHS)(NHH)(O)	H(CCHS)	106.6945	3.229	2	106.6945	10.429	2	109.9101	15.823	8	109.5317	0.940	614	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:2:	4:	O-2:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(OC[6a])(CNO)(H)2	C(CHHO)(NZnN)(OZn)	H(CCHO)	C(OC[6a])(CNO)(H)2	C(CHHO)(NZnN)(OZn)	H(CCHO)	109.8411	0.330	29	109.8411	0.109	29	109.8411	0.109	29	109.8411	0.109	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:3:3:	4:	O-2:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(OC[6a])(CCC)(H)2	C(CHHO)(CCC)(CHH)	H(CCHO)	C(OC[6a])(CCC)(H)2	C(CHHO)(CCC)(CHH)	H(CCHO)	109.8250	1.338	4	109.8250	1.791	4	109.8250	1.791	4	109.8250	1.791	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:4:1:	4:	O-2:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(OC[6a])(CCH)(H)2	C(CCCH)(CHHO)(H)	H(CCHO)	C(OC[6a])(CCH)(H)2	C(CCCH)(CHHO)(H)	H(CCHO)	111.4060	0.021	2	111.4060	0.000	2	110.6465	0.770	4	109.1140	0.828	25	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:4:1:	4:	O-2:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(OC[6a])(CCH)(H)2	C(CCHH)(CHHO)(H)	H(CCHO)	C(OC[6a])(CCH)(H)2	C(CCHH)(CHHO)(H)	H(CCHO)	109.8870	0.051	2	109.8870	0.003	2	110.6465	0.770	4	109.1140	0.828	25	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:4:1:	4:	O-2:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(OC[5x3,5x5,20x6])(CCO)(H)2	C(CHHO)(CH3)(O)	H(CCHO)	C(OC[5x3,5x5,20x6])(CCO)(H)2	C(CHHO)(CH3)(O)	H(CCHO)	108.9490	0.034	2	108.9490	0.001	2	109.1470	0.154	7	109.1140	0.828	25	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:4:1:	4:	O-2:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(OC[6a])(CCO)(H)2	C(CHHO)(CC3)(O)	H(CCHO)	C(OC[6a])(CCO)(H)2	C(CHHO)(CC3)(O)	H(CCHO)	109.2262	0.451	5	109.2262	0.204	5	109.1470	0.154	7	109.1140	0.828	25	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:4:1:	4:	S-2:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(SC[5a])(CCO)(H)2	C(CCHH)(CHHS)(O)	H(CCHS)	C(SC[5a])(CCO)(H)2	C(CCHH)(CHHS)(O)	H(CCHS)	109.0630	0.061	2	109.0630	0.004	2	108.6596	0.333	14	109.1140	0.828	25	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:4:1:	4:	S-2:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(SC[5a])(CCO)(H)2	C(CHHS)(CC3)(O)	H(CCHS)	C(SC[5a])(CCO)(H)2	C(CHHS)(CC3)(O)	H(CCHS)	108.8130	0.034	2	108.8130	0.001	2	108.6596	0.333	14	109.1140	0.828	25	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:4:1:	4:	S-2:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(SC[5a])(CCO)(H)2	C(CHHS)2(O)	H(CCHS)	C(SC[5a])(CCO)(H)2	C(CHHS)2(O)	H(CCHS)	108.5570	0.027	2	108.5570	0.001	2	108.6596	0.333	14	109.1140	0.828	25	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:4:1:	4:	S-2:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(SC[6])(CCO)(H)2	C(CHHS)2(O)	H(CCHS)	C(SC[6])(CCO)(H)2	C(CHHS)2(O)	H(CCHS)	108.6972	0.257	6	108.6972	0.066	6	108.6596	0.333	14	109.1140	0.828	25	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:4:1:	4:	S-2:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(SC[6a])(CCO)(H)2	C(CHHS)2(O)	H(CCHS)	C(SC[6a])(CCO)(H)2	C(CHHS)2(O)	H(CCHS)	108.0925	1.719	2	108.0925	2.955	2	108.6596	0.333	14	109.1140	0.828	25	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:4:2:	4:	O-2:C-3:H-1:H-1:	C-4:C-4:C-2:	C-4:	C(OC[6a])(CCC)(H)2	C(CC[6a]HO)(CHHO)(CC)	H(CCHO)	C(OC[6a])(CCC)(H)2	C(CC[6a]HO)(CHHO)(CC)	H(CCHO)	110.3880	0.028	2	110.3880	0.001	2	110.3880	0.001	2	109.6618	5.987	13	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:4:2:	4:	O-2:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(ON[5])(CCN)(H)2	C(CHHO)(CH3)(NO)	H(CCHO)	C(ON[5])(CCN)(H)2	C(CHHO)(CH3)(NO)	H(CCHO)	109.4174	0.169	7	109.4174	0.028	7	109.4174	0.028	7	109.6618	5.987	13	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:4:2:	4:	O-2:C-3:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(OC[6a])(CCO)(H)2	C(CHHO)2(OH)	H(CCHO)	C(OC[6a])(CCO)(H)2	C(CHHO)2(OH)	H(CCHO)	109.7262	4.837	4	109.7262	23.393	4	109.7262	23.393	4	109.6618	5.987	13	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:4:3:	4:	O-2:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(OC[6a])(CCC)(H)2	C(CCHH)(CHHO)(CCH)	H(CCHO)	C(OC[6a])(CCC)(H)2	C(CCHH)(CHHO)(CCH)	H(CCHO)	109.6770	0.021	2	109.6770	0.000	2	109.6733	0.737	18	109.7306	0.535	25	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:4:3:	4:	O-2:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(OC[6a])(CCC)(H)2	C(CHHO)(CH3)(CCH)	H(CCHO)	C(OC[6a])(CCC)(H)2	C(CHHO)(CH3)(CCH)	H(CCHO)	109.1440	0.008	2	109.1440	0.000	2	109.6733	0.737	18	109.7306	0.535	25	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:4:3:	4:	O-2:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(OC[6a])(CCC)(H)2	C(CHHO)(CH3)(CHH)	H(CCHO)	C(OC[6a])(CCC)(H)2	C(CHHO)(CH3)(CHH)	H(CCHO)	110.1100	0.317	6	110.1100	0.101	6	109.6733	0.737	18	109.7306	0.535	25	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:4:3:	4:	O-2:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(OC[6a])(CCC)(H)2	C(CHHO)2(CCH)	H(CCHO)	C(OC[6a])(CCC)(H)2	C(CHHO)2(CCH)	H(CCHO)	108.4137	0.032	4	108.4137	0.001	4	109.6733	0.737	18	109.7306	0.535	25	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:4:3:	4:	O-2:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(OC[6a])(CCC)(H)2	C(CHHO)2(CHH)	H(CCHO)	C(OC[6a])(CCC)(H)2	C(CHHO)2(CHH)	H(CCHO)	110.5405	0.568	4	110.5405	0.322	4	109.6733	0.737	18	109.7306	0.535	25	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:4:3:	4:	S-2:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(SC[6])(CCC)(H)2	C(CHHS)(CH3)(CHH)	H(CCHS)	C(SC[6])(CCC)(H)2	C(CHHS)(CH3)(CHH)	H(CCHS)	109.8780	0.120	7	109.8780	0.014	7	109.8780	0.014	7	109.7306	0.535	25	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:1:1:	4:4:4:	4:	O-2:C-3:H-1:H-1:	C-4:C-4:C-4:	C-4:	C(OC[6a])(CCC)(H)2	C(CCHH)(CHHO)(CH3)	H(CCHO)	C(OC[6a])(CCC)(H)2	C(CCHH)(CHHO)(CH3)	H(CCHO)	109.2005	0.009	2	109.2005	0.000	2	109.2005	0.000	2	109.2005	0.000	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:2:1:	4:3:1:	4:	S-2:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(SC[6a])(CNO)(OC)(H)	C(CHOS)(NCH)(O)	H(CCOS)	C(SC[6a])(CNO)(OC)(H)	C(CHOS)(NCH)(O)	H(CCOS)	107.1390	0.000	1	107.1390	0.000	1	107.1390	0.000	1	107.1390	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:3:1:	3:4:1:	4:	O-2:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(OC[6a])(CCH)(COO)(H)	C(CC[6a]H)(CCHO)(H)	H(CCCO)	C(OC[6a])(CCH)(COO)(H)	C(CC[6a]H)(CCHO)(H)	H(CCCO)	109.4750	0.485	2	109.4750	0.235	2	109.4750	0.235	2	109.4750	0.235	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:3:1:	4:2:1:	4:	O-2:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(OC[6a])(CCH)(COO)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(OC[6a])(CCH)(COO)(H)	C(CCHO)(OC)(O)	H(CCCO)	109.4835	0.467	2	109.4835	0.218	2	109.4835	0.218	2	109.4835	0.218	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:3:3:1:	4:4:1:	4:	O-2:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(OC[5])(CCO)2(H)	C(CCHO)(CH3)(O)	H(CCCO)	C(OC[5])(CCO)2(H)	C(CCHO)(CH3)(O)	H(CCCO)	109.7025	1.559	2	109.7025	2.431	2	109.7025	2.431	2	109.7025	2.431	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	3:4:1:	4:	O-2:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(OC[4])(CH3)(CCH)(H)	C(CC[6a]H)(CCHO)(H)	H(CCCO)	C(OC[4])(CH3)(CCH)(H)	C(CC[6a]H)(CCHO)(H)	H(CCCO)	109.5080	0.000	1	109.5080	0.000	1	109.5080	0.000	1	109.2696	0.696	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	3:4:1:	4:	O-2:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(OC[6a])(CH3)(CNO)(H)	C(NC[6a]H)(CCHO)(O)	H(CCCO)	C(OC[6a])(CH3)(CNO)(H)	C(NC[6a]H)(CCHO)(O)	H(CCCO)	109.0000	0.000	1	109.0000	0.000	1	109.7380	1.089	2	109.2696	0.696	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	3:4:1:	4:	O-2:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(ON[5])(CCHH)(CNO)(H)	C(NC[6a]C)(CCHO)(O)	H(CCCO)	C(ON[5])(CCHH)(CNO)(H)	C(NC[6a]C)(CCHO)(O)	H(CCCO)	110.4760	0.000	1	110.4760	0.000	1	109.7380	1.089	2	109.2696	0.696	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	3:4:1:	4:	S-2:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(SC[6a])(CCHH)(CCH)(H)	C(CC[6a]2)(CCHS)(H)	H(CCCS)	C(SC[6a])(CCHH)(CCH)(H)	C(CC[6a]2)(CCHS)(H)	H(CCCS)	109.1860	0.000	1	109.1860	0.000	1	109.1860	0.000	1	109.2696	0.696	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	3:4:1:	4:	S-2:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(SC[5])(CH3)(CNO)(H)	C(NC[5]H)(CCHS)(O)	H(CCCS)	C(SC[5])(CH3)(CNO)(H)	C(NC[5]H)(CCHS)(O)	H(CCCS)	108.1780	0.000	1	108.1780	0.000	1	108.1780	0.000	1	109.2696	0.696	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:1:1:	4:	O-2:C-4:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(OC[4])(CH3)(CHH)(H)	C(CCHO)(H)2	H(CCCO)	C(OC[4])(CH3)(CHH)(H)	C(CCHO)(H)2	H(CCCO)	105.6330	0.000	1	105.6330	0.000	1	105.6330	0.000	1	109.0043	2.529	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:1:1:	4:	O-2:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(OC[6a])(CH3)(COO)(H)	C(CCHO)(O)2	H(CCCO)	C(OC[6a])(CH3)(COO)(H)	C(CCHO)(O)2	H(CCCO)	109.6918	0.600	5	109.6918	0.360	5	109.6918	0.360	5	109.0043	2.529	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:1:1:	4:	S-2:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(SC[5a])(CCHH)(COO)(H)	C(CCHS)(O)2	H(CCCS)	C(SC[5a])(CCHH)(COO)(H)	C(CCHS)(O)2	H(CCCS)	108.9380	0.000	1	108.9380	0.000	1	108.9380	0.000	1	109.0043	2.529	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:2:1:	4:	N-2:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NC[5,6])(CCCH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(NC[5,6])(CCCH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.7030	0.000	1	108.7030	0.000	1	108.8152	0.108	6	109.4365	1.283	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:2:1:	4:	N-2:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NC[5])(CF3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(NC[5])(CF3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	109.1750	0.188	2	109.1750	0.035	2	108.8152	0.108	6	109.4365	1.283	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:2:1:	4:	N-2:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6a])(CH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(NC[6a])(CH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.6127	0.235	3	108.6127	0.055	3	108.8152	0.108	6	109.4365	1.283	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:2:1:	4:	O-2:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(OC[6])(CH3)(COO)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(OC[6])(CH3)(COO)(H)	C(CCHO)(OC)(O)	H(CCCO)	109.6990	0.000	1	109.6990	0.000	1	109.6181	1.313	38	109.4365	1.283	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:2:1:	4:	O-2:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(OC[6a])(CCHH)(COO)(H)	C(CCHO)(OH)(O)	H(CCCO)	C(OC[6a])(CCHH)(COO)(H)	C(CCHO)(OH)(O)	H(CCCO)	108.8240	0.000	1	108.8240	0.000	1	109.6181	1.313	38	109.4365	1.283	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:2:1:	4:	O-2:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(OC[6a])(CH3)(COO)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(OC[6a])(CH3)(COO)(H)	C(CCHO)(OC)(O)	H(CCCO)	110.0279	0.166	7	110.0279	0.027	7	109.6181	1.313	38	109.4365	1.283	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:2:1:	4:	O-2:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(OC[6a])(CH3)(COO)(H)	C(CCHO)(OH)(O)	H(CCCO)	C(OC[6a])(CH3)(COO)(H)	C(CCHO)(OH)(O)	H(CCCO)	109.6690	1.117	28	109.6690	1.248	28	109.6181	1.313	38	109.4365	1.283	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:2:1:	4:	O-2:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(ON[5])(CH3)(COO)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(ON[5])(CH3)(COO)(H)	C(CCHO)(OC)(O)	H(CCCO)	106.0380	0.000	1	106.0380	0.000	1	109.6181	1.313	38	109.4365	1.283	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:2:1:	4:	S-2:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(SC[5])(CCHH)(COO)(H)	C(CCHS)(OH)(O)	H(CCCS)	C(SC[5])(CCHH)(COO)(H)	C(CCHS)(OH)(O)	H(CCCS)	107.7940	0.000	1	107.7940	0.000	1	107.8495	0.006	2	109.4365	1.283	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:2:1:	4:	S-2:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(SC[6a])(CCHS)(COO)(H)	C(CCHS)(OC)(O)	H(CCCS)	C(SC[6a])(CCHS)(COO)(H)	C(CCHS)(OC)(O)	H(CCCS)	107.9050	0.000	1	107.9050	0.000	1	107.8495	0.006	2	109.4365	1.283	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:2:2:	4:	S-2:C-4:C-3:H-1:	C-4:N-2:O-2:	C-4:	C(SC[6a])(CCHH)(CNO)(H)	C(CCHS)(NS)(OC)	H(CCCS)	C(SC[6a])(CCHH)(CNO)(H)	C(CCHS)(NS)(OC)	H(CCCS)	108.7160	0.000	1	108.7160	0.000	1	108.7160	0.000	1	108.1435	0.656	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:2:2:	4:	S-2:C-4:C-3:H-1:	C-4:O-2:O-2:	C-4:	C(SC[3x3,4,3x5,14x6])(CCoCH)(COO)(H)	C(CCHS)(OCo)(OC)	H(CCCS)	C(SC[3x3,4,3x5,14x6])(CCoCH)(COO)(H)	C(CCHS)(OCo)(OC)	H(CCCS)	107.5710	0.000	1	107.5710	0.000	1	107.5710	0.000	1	108.1435	0.656	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:3:1:	4:	N-2:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(NC[6a])(CH3)(CNO)(H)	C(CCHN)(NHH)(O)	H(CCCN)	C(NC[6a])(CH3)(CNO)(H)	C(CCHN)(NHH)(O)	H(CCCN)	109.8340	0.000	1	109.8340	0.000	1	109.8340	0.000	1	108.6850	2.266	25	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:3:1:	4:	O-2:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(OC[6])(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(OC[6])(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	112.4150	0.000	1	112.4150	0.000	1	110.2767	3.912	3	108.6850	2.266	25	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:3:1:	4:	O-2:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(OC[6])(CCHO)(CCH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(OC[6])(CCHO)(CCH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	108.5130	0.000	1	108.5130	0.000	1	110.2767	3.912	3	108.6850	2.266	25	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:3:1:	4:	O-2:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(OC[6a])(CHHN)(CCH)(H)	C(CCHO)(CHH)(H)	H(CCCO)	C(OC[6a])(CHHN)(CCH)(H)	C(CCHO)(CHH)(H)	H(CCCO)	109.9020	0.000	1	109.9020	0.000	1	110.2767	3.912	3	108.6850	2.266	25	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:3:1:	4:	O-2:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(OC[6])(CH3)(CNO)(H)	C(CCHO)(NCC)(O)	H(CCCO)	C(OC[6])(CH3)(CNO)(H)	C(CCHO)(NCC)(O)	H(CCCO)	109.8307	0.139	4	109.8307	0.019	4	108.2365	2.008	17	108.6850	2.266	25	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:3:1:	4:	O-2:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(OC[6a])(CH3)(CNO)(H)	C(CCHO)(NCC)(O)	H(CCCO)	C(OC[6a])(CH3)(CNO)(H)	C(CCHO)(NCC)(O)	H(CCCO)	107.0297	0.568	9	107.0297	0.323	9	108.2365	2.008	17	108.6850	2.266	25	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:3:1:	4:	O-2:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(OC[6a])(CH3)(CNO)(H)	C(CCHO)(NCH)(O)	H(CCCO)	C(OC[6a])(CH3)(CNO)(H)	C(CCHO)(NCH)(O)	H(CCCO)	108.9925	0.022	2	108.9925	0.000	2	108.2365	2.008	17	108.6850	2.266	25	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:3:1:	4:	O-2:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(OC[6a])(CH3)(CNO)(H)	C(CCHO)(NHN)(O)	H(CCCO)	C(OC[6a])(CH3)(CNO)(H)	C(CCHO)(NHN)(O)	H(CCCO)	109.7230	0.802	2	109.7230	0.643	2	108.2365	2.008	17	108.6850	2.266	25	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:3:1:	4:	S-2:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(SN[5])(CCHN)(CCH)(H)	C(CCHS)(CHH)(H)	H(CCCS)	C(SN[5])(CCHN)(CCH)(H)	C(CCHS)(CHH)(H)	H(CCCS)	109.3090	0.000	1	109.3090	0.000	1	109.3090	0.000	1	108.6850	2.266	25	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:3:1:	4:	S-2:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(SC[6a])(CH3)(CNO)(H)	C(CCHS)(NCH)(O)	H(CCCS)	C(SC[6a])(CH3)(CNO)(H)	C(CCHS)(NCH)(O)	H(CCCS)	109.0440	0.812	3	109.0440	0.659	3	109.0440	0.659	3	108.6850	2.266	25	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:3:3:	4:	S-2:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(SC[5a])(CCHH)(CCC)(H)	C(CCHS)(CCH)(COO)	H(CCCS)	C(SC[5a])(CCHH)(CCC)(H)	C(CCHS)(CCH)(COO)	H(CCCS)	106.7010	0.000	1	106.7010	0.000	1	106.7010	0.000	1	106.7010	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	2:4:3:1:	4:4:1:	4:	S-2:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(SC[6a])(CH3)(CCO)(H)	C(CCHS)2(O)	H(CCCS)	C(SC[6a])(CH3)(CCO)(H)	C(CCHS)2(O)	H(CCCS)	109.2260	1.052	3	109.2260	1.106	3	109.2260	1.106	3	109.2260	1.106	3	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:3:4:	4:	C-3:H-1:H-1:H-1:	N-2:N-3:C-4:	C-4:	C(CNN)(H)3	C(NC[5])(NCuH)(CH3)	H(CCHH)	C(CNN)(H)3	C(NC[5])(NCuH)(CH3)	H(CCHH)	109.4740	0.017	2	109.4740	0.000	2	109.4740	0.000	2	109.4736	0.001	18	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:3:4:	4:	C-3:H-1:H-1:H-1:	O-2:N-3:C-4:	C-4:	C(CNO)(H)3	C(OC[3,3,5,5,6,6])(NFeH)(CH3)	H(CCHH)	C(CNO)(H)3	C(OC[3,3,5,5,6,6])(NFeH)(CH3)	H(CCHH)	109.4736	0.036	16	109.4736	0.001	16	109.4736	0.001	16	109.4736	0.001	18	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:Br-1:H-1:H-1:	N-2:C-4:O-1:	C-4:	C(CNO)(Br)(H)2	C(NC[6a])(CBrHH)(O)	H(CBrCH)	C(CNO)(Br)(H)2	C(NC[6a])(CBrHH)(O)	H(CBrCH)	109.8760	0.016	2	109.8760	0.000	2	109.8760	0.000	2	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:H-1:	C-4:	C(CHN)(H)3	C(NB[3x3,3x5,12x6])(CH3)(H)	H(CCHH)	C(CHN)(H)3	C(NB[3x3,3x5,12x6])(CH3)(H)	H(CCHH)	109.4560	0.049	3	109.4560	0.002	3	109.4560	0.002	3	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:O-1:	C-4:	C(CNO)(H)3	C(NB[5x3,5x5,20x6])(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NB[5x3,5x5,20x6])(CH3)(O)	H(CCHH)	109.4610	0.027	5	109.4610	0.001	5	109.4638	0.009	67	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[5])(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[5])(CH3)(O)	H(CCHH)	109.4577	0.182	13	109.4577	0.033	13	109.4638	0.009	67	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[5a])(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[5a])(CH3)(O)	H(CCHH)	109.4844	0.106	5	109.4844	0.011	5	109.4638	0.009	67	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[6,6])(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[6,6])(CH3)(O)	H(CCHH)	109.4177	0.024	3	109.4177	0.001	3	109.4638	0.009	67	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[6])(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[6])(CH3)(O)	H(CCHH)	109.4882	0.034	5	109.4882	0.001	5	109.4638	0.009	67	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[6a])(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[6a])(CH3)(O)	H(CCHH)	109.4640	0.062	36	109.4640	0.004	36	109.4638	0.009	67	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:H-1:	C-4:	C(CHO)(H)3	C(OC[5a])(CH3)(H)	H(CCHH)	C(CHO)(H)3	C(OC[5a])(CH3)(H)	H(CCHH)	109.4582	0.036	5	109.4582	0.001	5	109.4643	0.001	6	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:H-1:	C-4:	C(CHO)(H)3	C(OC[6])(CH3)(H)	H(CCHH)	C(CHO)(H)3	C(OC[6])(CH3)(H)	H(CCHH)	109.4950	0.000	1	109.4950	0.000	1	109.4643	0.001	6	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(OB[3,3,5,4x6])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OB[3,3,5,4x6])(CH3)(O)	H(CCHH)	109.4387	0.032	3	109.4387	0.001	3	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(OB[5,5])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OB[5,5])(CH3)(O)	H(CCHH)	109.4690	0.004	2	109.4690	0.000	2	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(OB[5])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OB[5])(CH3)(O)	H(CCHH)	109.4795	0.049	11	109.4795	0.002	11	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(OB[5x3,5x5,20x6])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OB[5x3,5x5,20x6])(CH3)(O)	H(CCHH)	109.4814	0.034	5	109.4814	0.001	5	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(OB[6])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OB[6])(CH3)(O)	H(CCHH)	109.4687	0.030	23	109.4687	0.001	23	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(OB[6a])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OB[6a])(CH3)(O)	H(CCHH)	109.4442	0.031	6	109.4442	0.001	6	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(OC[3,5])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OC[3,5])(CH3)(O)	H(CCHH)	109.4730	0.034	2	109.4730	0.001	2	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(OC[3,6])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OC[3,6])(CH3)(O)	H(CCHH)	109.4686	0.031	16	109.4686	0.001	16	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(OC[3])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OC[3])(CH3)(O)	H(CCHH)	109.6169	0.393	8	109.6169	0.154	8	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(OC[3x6])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OC[3x6])(CH3)(O)	H(CCHH)	110.0042	1.525	14	110.0042	2.326	14	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(OC[4,5])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OC[4,5])(CH3)(O)	H(CCHH)	109.4683	0.049	9	109.4683	0.002	9	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(OC[4,6])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OC[4,6])(CH3)(O)	H(CCHH)	109.7350	0.927	35	109.7350	0.860	35	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(OC[4])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OC[4])(CH3)(O)	H(CCHH)	109.7876	0.925	56	109.7876	0.855	56	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(OC[4x6])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OC[4x6])(CH3)(O)	H(CCHH)	109.4686	0.027	5	109.4686	0.001	5	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(OC[5,5,6,6])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OC[5,5,6,6])(CH3)(O)	H(CCHH)	109.4500	0.075	3	109.4500	0.006	3	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(OC[5,5,6])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OC[5,5,6])(CH3)(O)	H(CCHH)	109.4760	0.035	2	109.4760	0.001	2	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(OC[5,5])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OC[5,5])(CH3)(O)	H(CCHH)	109.4956	2.004	34	109.4956	4.017	34	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(OC[5,6,6])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OC[5,6,6])(CH3)(O)	H(CCHH)	109.4720	0.034	6	109.4720	0.001	6	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(OC[5,6])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OC[5,6])(CH3)(O)	H(CCHH)	109.4978	0.590	106	109.4978	0.348	106	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(OC[5])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OC[5])(CH3)(O)	H(CCHH)	109.5176	0.792	746	109.5176	0.627	746	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(OC[5a])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OC[5a])(CH3)(O)	H(CCHH)	109.4739	0.035	52	109.4739	0.001	52	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(OC[6,6])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OC[6,6])(CH3)(O)	H(CCHH)	109.4950	0.261	79	109.4950	0.068	79	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(OC[6])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OC[6])(CH3)(O)	H(CCHH)	109.4995	0.897	2876	109.4995	0.805	2876	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(OC[6a])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OC[6a])(CH3)(O)	H(CCHH)	109.5205	0.792	780	109.5205	0.627	780	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(OI[5])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OI[5])(CH3)(O)	H(CCHH)	108.7550	1.072	6	108.7550	1.150	6	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)3	C(ON[5])(CH3)(O)	H(CCHH)	C(COO)(H)3	C(ON[5])(CH3)(O)	H(CCHH)	109.4483	0.012	3	109.4483	0.000	3	109.5103	0.731	4888	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	S-2:C-4:O-1:	C-4:	C(COS)(H)3	C(SC[3x6])(CH3)(O)	H(CCHH)	C(COS)(H)3	C(SC[3x6])(CH3)(O)	H(CCHH)	109.4695	0.040	4	109.4695	0.002	4	109.7468	0.585	83	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	S-2:C-4:O-1:	C-4:	C(COS)(H)3	C(SC[4])(CH3)(O)	H(CCHH)	C(COS)(H)3	C(SC[4])(CH3)(O)	H(CCHH)	109.4887	0.023	3	109.4887	0.001	3	109.7468	0.585	83	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	S-2:C-4:O-1:	C-4:	C(COS)(H)3	C(SC[6])(CH3)(O)	H(CCHH)	C(COS)(H)3	C(SC[6])(CH3)(O)	H(CCHH)	109.4627	0.051	18	109.4627	0.003	18	109.7468	0.585	83	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	S-2:C-4:O-1:	C-4:	C(COS)(H)3	C(SC[6a])(CH3)(O)	H(CCHH)	C(COS)(H)3	C(SC[6a])(CH3)(O)	H(CCHH)	109.8674	0.890	58	109.8674	0.792	58	109.7468	0.585	83	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:H-1:H-1:	Se-2:C-4:O-1:	C-4:	C(CSeO)(H)3	C(SeC[6a])(CH3)(O)	H(CCHH)	C(CSeO)(H)3	C(SeC[6a])(CH3)(O)	H(CCHH)	109.4573	0.014	3	109.4573	0.000	3	109.4573	0.000	3	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:1:	4:	C-3:H-1:I-1:I-1:	O-2:C-4:O-1:	C-4:	C(COO)(H)(I)2	C(OC[3x6])(CHII)(O)	H(CCII)	C(COO)(H)(I)2	C(OC[3x6])(CHII)(O)	H(CCII)	107.1250	0.000	1	107.1250	0.000	1	107.1250	0.000	1	109.5131	0.719	5053	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:2:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:N-2:	C-4:	C(CNN)(H)3	C(NC[5a])(CH3)(NC)	H(CCHH)	C(CNN)(H)3	C(NC[5a])(CH3)(NC)	H(CCHH)	109.4580	0.028	2	109.4580	0.001	2	109.4580	0.001	2	109.4642	0.001	30	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:2:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:O-2:	C-4:	C(CNO)(H)3	C(NC[5])(CH3)(OC)	H(CCHH)	C(CNO)(H)3	C(NC[5])(CH3)(OC)	H(CCHH)	109.4670	0.045	3	109.4670	0.002	3	109.4616	0.001	8	109.4642	0.001	30	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:2:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:O-2:	C-4:	C(CNO)(H)3	C(NC[6a])(CH3)(OC)	H(CCHH)	C(CNO)(H)3	C(NC[6a])(CH3)(OC)	H(CCHH)	109.4567	0.029	3	109.4567	0.001	3	109.4616	0.001	8	109.4642	0.001	30	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:2:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:O-2:	C-4:	C(CNO)(H)3	C(NC[6a])(CH3)(OTi)	H(CCHH)	C(CNO)(H)3	C(NC[6a])(CH3)(OTi)	H(CCHH)	109.4610	0.016	2	109.4610	0.000	2	109.4616	0.001	8	109.4642	0.001	30	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:2:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:N-2:	C-4:	C(CNO)(H)3	C(OSi[5,6])(CH3)(NN)	H(CCHH)	C(CNO)(H)3	C(OSi[5,6])(CH3)(NN)	H(CCHH)	109.4627	0.038	4	109.4627	0.001	4	109.4651	0.001	7	109.4642	0.001	30	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:2:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:N-2:	C-4:	C(CNO)(H)3	C(OSi[5])(CH3)(NN)	H(CCHH)	C(CNO)(H)3	C(OSi[5])(CH3)(NN)	H(CCHH)	109.4683	0.019	3	109.4683	0.000	3	109.4651	0.001	7	109.4642	0.001	30	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:2:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:O-2:	C-4:	C(COO)(H)3	C(OB[5])(CH3)(OCo)	H(CCHH)	C(COO)(H)3	C(OB[5])(CH3)(OCo)	H(CCHH)	109.4784	0.033	5	109.4784	0.001	5	109.4784	0.001	5	109.4642	0.001	30	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:2:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:S-2:	C-4:	C(COS)(H)3	C(OB[3,3,5,4x6])(CH3)(SNi)	H(CCHH)	C(COS)(H)3	C(OB[3,3,5,4x6])(CH3)(SNi)	H(CCHH)	109.4493	0.010	3	109.4493	0.000	3	109.4586	0.001	8	109.4642	0.001	30	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:2:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:S-2:	C-4:	C(COS)(H)3	C(OB[3x3,5,4x6])(CH3)(SNi)	H(CCHH)	C(COS)(H)3	C(OB[3x3,5,4x6])(CH3)(SNi)	H(CCHH)	109.4803	0.032	3	109.4803	0.001	3	109.4586	0.001	8	109.4642	0.001	30	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:2:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:S-2:	C-4:	C(COS)(H)3	C(OB[3x3,5,5,7x6])(CH3)(SNi)	H(CCHH)	C(COS)(H)3	C(OB[3x3,5,5,7x6])(CH3)(SNi)	H(CCHH)	109.4400	0.031	2	109.4400	0.001	2	109.4586	0.001	8	109.4642	0.001	30	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:3:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6])(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6])(CH3)(CCH)	H(CCHH)	109.4776	0.050	14	109.4776	0.003	14	109.5353	0.273	255	109.5311	0.257	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:3:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a])(CH3)(CCC)	H(CCHH)	C(CCN)(H)3	C(NC[6a])(CH3)(CCC)	H(CCHH)	109.4646	0.029	54	109.4646	0.001	54	109.5353	0.273	255	109.5311	0.257	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:3:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a])(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a])(CH3)(CCH)	H(CCHH)	109.4742	0.149	72	109.4742	0.022	72	109.5353	0.273	255	109.5311	0.257	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:3:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a])(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NC[6a])(CH3)(CCN)	H(CCHH)	109.6608	0.859	89	109.6608	0.738	89	109.5353	0.273	255	109.5311	0.257	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:3:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a])(CH3)(CCO)	H(CCHH)	C(CCN)(H)3	C(NC[6a])(CH3)(CCO)	H(CCHH)	109.4722	0.024	6	109.4722	0.001	6	109.5353	0.273	255	109.5311	0.257	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:3:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a])(CH3)(CCP)	H(CCHH)	C(CCN)(H)3	C(NC[6a])(CH3)(CCP)	H(CCHH)	109.4420	0.060	3	109.4420	0.004	3	109.5353	0.273	255	109.5311	0.257	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:3:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a])(CH3)(CCS)	H(CCHH)	C(CCN)(H)3	C(NC[6a])(CH3)(CCS)	H(CCHH)	109.4567	0.020	3	109.4567	0.000	3	109.5353	0.273	255	109.5311	0.257	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:3:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a])(CH3)(CHP)	H(CCHH)	C(CCN)(H)3	C(NC[6a])(CH3)(CHP)	H(CCHH)	109.4446	0.267	9	109.4446	0.071	9	109.5353	0.273	255	109.5311	0.257	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:3:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:C-3:	C-4:	C(CCN)(H)3	C(NN[5a])(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NN[5a])(CH3)(CCH)	H(CCHH)	109.4510	0.026	3	109.4510	0.001	3	109.5353	0.273	255	109.5311	0.257	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:3:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:C-3:	C-4:	C(CCN)(H)3	C(NN[6])(CH3)(CCO)	H(CCHH)	C(CCN)(H)3	C(NN[6])(CH3)(CCO)	H(CCHH)	109.4500	0.037	2	109.4500	0.001	2	109.5353	0.273	255	109.5311	0.257	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:3:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:N-3:	C-4:	C(CNN)(H)3	C(NC[5a])(CH3)(NCC)	H(CCHH)	C(CNN)(H)3	C(NC[5a])(CH3)(NCC)	H(CCHH)	109.4573	0.057	3	109.4573	0.003	3	109.4588	0.001	11	109.5311	0.257	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:3:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:N-3:	C-4:	C(CNN)(H)3	C(NC[6])(CH3)(NCC)	H(CCHH)	C(CNN)(H)3	C(NC[6])(CH3)(NCC)	H(CCHH)	109.4495	0.029	2	109.4495	0.001	2	109.4588	0.001	11	109.5311	0.257	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:3:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:N-3:	C-4:	C(CNN)(H)3	C(NC[6a])(CH3)(NCC)	H(CCHH)	C(CNN)(H)3	C(NC[6a])(CH3)(NCC)	H(CCHH)	109.4597	0.024	3	109.4597	0.001	3	109.4588	0.001	11	109.5311	0.257	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:3:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:N-3:	C-4:	C(CNN)(H)3	C(NC[6a])(CH3)(NHH)	H(CCHH)	C(CNN)(H)3	C(NC[6a])(CH3)(NHH)	H(CCHH)	109.4657	0.035	3	109.4657	0.001	3	109.4588	0.001	11	109.5311	0.257	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:3:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:C-3:	C-4:	C(CCO)(H)3	C(OC[6])(CH3)(CHH)	H(CCHH)	C(CCO)(H)3	C(OC[6])(CH3)(CHH)	H(CCHH)	109.4673	0.057	3	109.4673	0.003	3	109.4734	0.002	5	109.5311	0.257	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:3:	4:	C-3:H-1:H-1:H-1:	O-2:C-4:C-3:	C-4:	C(CCO)(H)3	C(OIn[5,6,6])(CH3)(CCH)	H(CCHH)	C(CCO)(H)3	C(OIn[5,6,6])(CH3)(CCH)	H(CCHH)	109.4825	0.008	2	109.4825	0.000	2	109.4734	0.002	5	109.5311	0.257	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:4:	4:	C-3:Cl-1:Cl-1:H-1:	N-2:C-4:C-4:	C-4:	C(CCN)(Cl)2(H)	C(NC[6a])(CCl2H)(CCHH)	H(CCl2C)	C(CCN)(Cl)2(H)	C(NC[6a])(CCl2H)(CCHH)	H(CCl2C)	111.8950	0.000	1	111.8950	0.000	1	111.8950	0.000	1	109.6911	0.933	131	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:4:	4:	C-3:H-1:H-1:H-1:	C-2:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[5])(CH3)2	H(CCHH)	C(CCC)(H)3	C(CC[5])(CH3)2	H(CCHH)	109.4412	0.041	6	109.4412	0.002	6	109.4412	0.002	6	109.6911	0.933	131	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:4:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[5a])(CC3)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[5a])(CC3)(CH3)	H(CCHH)	111.4870	3.762	3	111.4870	14.152	3	109.6854	0.943	124	109.6911	0.933	131	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:4:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6])(CCHH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6])(CCHH)(CH3)	H(CCHH)	109.4700	0.035	2	109.4700	0.001	2	109.6854	0.943	124	109.6911	0.933	131	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:4:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a])(CC3)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a])(CC3)(CH3)	H(CCHH)	109.4940	0.024	3	109.4940	0.001	3	109.6854	0.943	124	109.6911	0.933	131	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:4:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a])(CCCH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a])(CCCH)(CH3)	H(CCHH)	109.4674	0.036	13	109.4674	0.001	13	109.6854	0.943	124	109.6911	0.933	131	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:4:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a])(CCHH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a])(CCHH)(CH3)	H(CCHH)	109.6217	0.452	31	109.6217	0.205	31	109.6854	0.943	124	109.6911	0.933	131	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:4:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a])(CCHN)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a])(CCHN)(CH3)	H(CCHH)	109.4355	0.062	6	109.4355	0.004	6	109.6854	0.943	124	109.6911	0.933	131	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:4:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(CCN)(H)3	C(NN[5])(CCCH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NN[5])(CCCH)(CH3)	H(CCHH)	109.4583	0.011	3	109.4583	0.000	3	109.6854	0.943	124	109.6911	0.933	131	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:4:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(CCN)(H)3	C(NN[5])(CH3)2	H(CCHH)	C(CCN)(H)3	C(NN[5])(CH3)2	H(CCHH)	110.1933	1.979	16	110.1933	3.916	16	109.6854	0.943	124	109.6911	0.933	131	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:4:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(CCN)(H)3	C(NN[5a])(CC3)(CH3)	H(CCHH)	C(CCN)(H)3	C(NN[5a])(CC3)(CH3)	H(CCHH)	109.4663	0.041	3	109.4663	0.002	3	109.6854	0.943	124	109.6911	0.933	131	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:4:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(CCN)(H)3	C(NN[5a])(CCCH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NN[5a])(CCCH)(CH3)	H(CCHH)	109.9706	0.788	9	109.9706	0.621	9	109.6854	0.943	124	109.6911	0.933	131	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:4:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(CCN)(H)3	C(NN[5a])(CCHH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NN[5a])(CCHH)(CH3)	H(CCHH)	109.4773	0.020	3	109.4773	0.000	3	109.6854	0.943	124	109.6911	0.933	131	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:4:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(CCN)(H)3	C(NN[5a])(CH3)2	H(CCHH)	C(CCN)(H)3	C(NN[5a])(CH3)2	H(CCHH)	109.4773	0.025	16	109.4773	0.001	16	109.6854	0.943	124	109.6911	0.933	131	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:4:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(CCN)(H)3	C(NN[6])(CH3)2	H(CCHH)	C(CCN)(H)3	C(NN[6])(CH3)2	H(CCHH)	109.4768	0.046	11	109.4768	0.002	11	109.6854	0.943	124	109.6911	0.933	131	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	2:4:4:	4:	C-3:H-1:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(CCN)(H)3	C(NN[6a])(CH3)2	H(CCHH)	C(CCN)(H)3	C(NN[6a])(CH3)2	H(CCHH)	109.4466	0.030	5	109.4466	0.001	5	109.6854	0.943	124	109.6911	0.933	131	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	C-3:I-2:C-4:	C-4:	C(CCI)(H)3	C(CC[6a]O)(IC[6a])(CH3)	H(CCHH)	C(CCI)(H)3	C(CC[6a]O)(IC[6a])(CH3)	H(CCHH)	109.4875	0.016	2	109.4875	0.000	2	109.4875	0.000	2	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	C-3:N-2:C-4:	C-4:	C(CCN)(H)3	C(CC[6a]N)(NC[6a])(CH3)	H(CCHH)	C(CCN)(H)3	C(CC[6a]N)(NC[6a])(CH3)	H(CCHH)	109.4710	0.023	3	109.4710	0.001	3	109.4783	0.001	9	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	C-3:N-2:C-4:	C-4:	C(CCN)(H)3	C(CC[6a]O)(NC[6a])(CH3)	H(CCHH)	C(CCN)(H)3	C(CC[6a]O)(NC[6a])(CH3)	H(CCHH)	109.4873	0.031	3	109.4873	0.001	3	109.4783	0.001	9	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	C-3:N-2:C-4:	C-4:	C(CCN)(H)3	C(CN[5]C)(NC[6a])(CH3)	H(CCHH)	C(CCN)(H)3	C(CN[5]C)(NC[6a])(CH3)	H(CCHH)	109.4767	0.032	3	109.4767	0.001	3	109.4783	0.001	9	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	C-3:O-2:C-4:	C-4:	C(CCO)(H)3	C(CC[6a]C[5])(OC[6a])(CH3)	H(CCHH)	C(CCO)(H)3	C(CC[6a]C[5])(OC[6a])(CH3)	H(CCHH)	109.4683	0.044	3	109.4683	0.002	3	109.4748	0.002	5	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	C-3:O-2:C-4:	C-4:	C(CCO)(H)3	C(CC[6a]P[6])(OC[6a])(CH3)	H(CCHH)	C(CCO)(H)3	C(CC[6a]P[6])(OC[6a])(CH3)	H(CCHH)	109.4845	0.067	2	109.4845	0.005	2	109.4748	0.002	5	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:N-2:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]P[5])(NC[6a])(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]P[5])(NC[6a])(CH3)	H(CCHH)	109.4627	0.028	12	109.4627	0.001	12	109.4627	0.001	12	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:N-2:C-4:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a]N[5a])(NC[6a])(CH3)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a]N[5a])(NC[6a])(CH3)	H(CCHH)	109.7611	0.784	35	109.7611	0.615	35	109.7537	0.599	36	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:N-2:C-4:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a]S[5a])(NC[6a])(CH3)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a]S[5a])(NC[6a])(CH3)	H(CCHH)	109.4940	0.000	1	109.4940	0.000	1	109.7537	0.599	36	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-2:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6,6]N[6])(NC[6a])(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6,6]N[6])(NC[6a])(CH3)	H(CCHH)	109.4605	0.013	2	109.4605	0.000	2	109.4770	0.001	23	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-2:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6])(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6])(CH3)	H(CCHH)	109.4690	0.000	1	109.4690	0.000	1	109.4770	0.001	23	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-2:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a])(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a])(CH3)	H(CCHH)	109.4790	0.039	20	109.4790	0.001	20	109.4770	0.001	23	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a,6a]C[6a])(NC[6a])(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a,6a]C[6a])(NC[6a])(CH3)	H(CCHH)	109.4660	0.052	3	109.4660	0.003	3	109.5354	0.268	235	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[5])(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[5])(CH3)	H(CCHH)	109.4690	0.007	2	109.4690	0.000	2	109.5354	0.268	235	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6])(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6])(CH3)	H(CCHH)	109.4734	0.042	25	109.4734	0.002	25	109.5354	0.268	235	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6a])(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6a])(CH3)	H(CCHH)	109.5395	0.485	58	109.5395	0.235	58	109.5354	0.268	235	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NN[5])(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NN[5])(CH3)	H(CCHH)	110.4414	2.006	8	110.4414	4.023	8	109.5354	0.268	235	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NN[6])(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NN[6])(CH3)	H(CCHH)	109.4773	0.010	3	109.4773	0.000	3	109.5354	0.268	235	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NN[6a])(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NN[6a])(CH3)	H(CCHH)	109.4772	0.027	6	109.4772	0.001	6	109.5354	0.268	235	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]N[6a])(NC[6])(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]N[6a])(NC[6])(CH3)	H(CCHH)	109.4500	0.013	2	109.4500	0.000	2	109.5354	0.268	235	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]N[6a])(NC[6a])(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]N[6a])(NC[6a])(CH3)	H(CCHH)	109.4982	0.339	124	109.4982	0.115	124	109.5354	0.268	235	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]N[6a])(NN[5])(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]N[6a])(NN[5])(CH3)	H(CCHH)	109.4587	0.024	3	109.4587	0.001	3	109.5354	0.268	235	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]N[6a])(NN[6a])(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]N[6a])(NN[6a])(CH3)	H(CCHH)	109.4740	0.000	1	109.4740	0.000	1	109.5354	0.268	235	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	N-3:N-2:C-4:	C-4:	C(CNN)(H)3	C(NC[6]Ge)(NC[6])(CH3)	H(CCHH)	C(CNN)(H)3	C(NC[6]Ge)(NC[6])(CH3)	H(CCHH)	109.5014	0.027	5	109.5014	0.001	5	110.0714	3.598	30	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	N-3:N-2:C-4:	C-4:	C(CNN)(H)3	C(NC[6]P)(NC[6])(CH3)	H(CCHH)	C(CNN)(H)3	C(NC[6]P)(NC[6])(CH3)	H(CCHH)	109.4350	0.038	3	109.4350	0.001	3	110.0714	3.598	30	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	N-3:N-2:C-4:	C-4:	C(CNN)(H)3	C(NC[6a]2)(NC[6a])(CH3)	H(CCHH)	C(CNN)(H)3	C(NC[6a]2)(NC[6a])(CH3)	H(CCHH)	109.4810	0.008	3	109.4810	0.000	3	110.0714	3.598	30	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	N-3:N-2:C-4:	C-4:	C(CNN)(H)3	C(NC[6a]C)(NC[6a])(CH3)	H(CCHH)	C(CNN)(H)3	C(NC[6a]C)(NC[6a])(CH3)	H(CCHH)	109.4627	0.017	3	109.4627	0.000	3	110.0714	3.598	30	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	N-3:N-2:C-4:	C-4:	C(CNN)(H)3	C(NC[6a]H)(NC[5])(CH3)	H(CCHH)	C(CNN)(H)3	C(NC[6a]H)(NC[5])(CH3)	H(CCHH)	109.4887	0.047	3	109.4887	0.002	3	110.0714	3.598	30	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	N-3:N-2:C-4:	C-4:	C(CNN)(H)3	C(NC[6a]H)(NC[6])(CH3)	H(CCHH)	C(CNN)(H)3	C(NC[6a]H)(NC[6])(CH3)	H(CCHH)	111.7350	3.218	3	111.7350	10.352	3	110.0714	3.598	30	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	N-3:N-2:C-4:	C-4:	C(CNN)(H)3	C(NC[6a]H)(NC[6a])(CH3)	H(CCHH)	C(CNN)(H)3	C(NC[6a]H)(NC[6a])(CH3)	H(CCHH)	110.5829	2.722	10	110.5829	7.410	10	110.0714	3.598	30	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	N[5]-3:N-2:C-4:	C-4:	C(CN[5]N)(H)3	C(N[5]C[5]2)(NC[6a])(CH3)	H(CCHH)	C(CN[5]N)(H)3	C(N[5]C[5]2)(NC[6a])(CH3)	H(CCHH)	109.4725	0.036	31	109.4725	0.001	31	109.4725	0.001	31	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	N[5a]-3:N-2:C-4:	C-4:	C(CN[5a]N)(H)3	C(N[5a]C[5a,6a]N[5a])(NC[6a])(CH3)	H(CCHH)	C(CN[5a]N)(H)3	C(N[5a]C[5a,6a]N[5a])(NC[6a])(CH3)	H(CCHH)	109.4567	0.016	3	109.4567	0.000	3	109.4658	0.000	5	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	N[5a]-3:N-2:C-4:	C-4:	C(CN[5a]N)(H)3	C(N[5a]C[5a]2)(NC[6])(CH3)	H(CCHH)	C(CN[5a]N)(H)3	C(N[5a]C[5a]2)(NC[6])(CH3)	H(CCHH)	109.4795	0.015	2	109.4795	0.000	2	109.4658	0.000	5	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:2:4:	4:	C-3:H-1:H-1:H-1:	N[6,6]-3:N-2:C-4:	C-4:	C(CN[6,6]N)(H)3	C(N[6,6]Ga[6,6]2)(NC[6a])(CH3)	H(CCHH)	C(CN[6,6]N)(H)3	C(N[6,6]Ga[6,6]2)(NC[6a])(CH3)	H(CCHH)	109.4733	0.043	3	109.4733	0.002	3	109.4733	0.002	3	109.5823	0.508	391	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:Br-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(Br)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CBrHH)	H(CBrCH)	C(CC[6a]C)(Br)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CBrHH)	H(CBrCH)	109.4962	0.091	5	109.4962	0.008	5	109.4962	0.008	5	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:Cl-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(Cl)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CClHH)	H(CClCH)	C(CC[6a]C)(Cl)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CClHH)	H(CClCH)	109.4400	0.021	2	109.4400	0.000	2	109.4400	0.000	2	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	B-3:C-3:C-4:	C-4:	C(CBC)(H)3	C(BC[6a]2)(CN[6]H)(CH3)	H(CCHH)	C(CBC)(H)3	C(BC[6a]2)(CN[6]H)(CH3)	H(CCHH)	109.4587	0.048	6	109.4587	0.002	6	109.4587	0.002	6	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	B[5]-3:C-3:C-4:	C-4:	C(CB[5]C)(H)3	C(B[5]O[5]2)(CC[6a]H)(CH3)	H(CCHH)	C(CB[5]C)(H)3	C(B[5]O[5]2)(CC[6a]H)(CH3)	H(CCHH)	109.4977	0.039	3	109.4977	0.002	3	109.4977	0.002	3	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	B[5]-3:C[5]-3:C-4:	C-4:	C(CB[5]C[5])(H)3	C(B[5]O[5]2)(C[5]C[5]2)(CH3)	H(CCHH)	C(CB[5]C[5])(H)3	C(B[5]O[5]2)(C[5]C[5]2)(CH3)	H(CCHH)	109.4599	0.043	8	109.4599	0.002	8	109.4599	0.002	8	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-3:C-4:	C-4:	C(CCC)(H)3	C(CBrC)2(CH3)	H(CCHH)	C(CCC)(H)3	C(CBrC)2(CH3)	H(CCHH)	109.4510	0.058	2	109.4510	0.003	2	109.4700	0.040	111	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-3:C-4:	C-4:	C(CCC)(H)3	C(CC[3]H)(CC[5]O)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[3]H)(CC[5]O)(CH3)	H(CCHH)	109.4732	0.038	18	109.4732	0.001	18	109.4700	0.040	111	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-3:C-4:	C-4:	C(CCC)(H)3	C(CC[5]H)2(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[5]H)2(CH3)	H(CCHH)	109.4650	0.026	3	109.4650	0.001	3	109.4700	0.040	111	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-3:C-4:	C-4:	C(CCC)(H)3	C(CC[5]O)(CC[6]H)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[5]O)(CC[6]H)(CH3)	H(CCHH)	109.4654	0.051	9	109.4654	0.003	9	109.4700	0.040	111	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-3:C-4:	C-4:	C(CCC)(H)3	C(CC[5a]H)(CC[6a]H)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[5a]H)(CC[6a]H)(CH3)	H(CCHH)	109.4829	0.039	33	109.4829	0.001	33	109.4700	0.040	111	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-3:C-4:	C-4:	C(CCC)(H)3	C(CC[6]H)(CC[6]O)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6]H)(CC[6]O)(CH3)	H(CCHH)	109.4674	0.042	8	109.4674	0.002	8	109.4700	0.040	111	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-3:C-4:	C-4:	C(CCC)(H)3	C(CC[6a]C)(CC[6a]H)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6a]C)(CC[6a]H)(CH3)	H(CCHH)	109.4623	0.039	3	109.4623	0.002	3	109.4700	0.040	111	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-3:C-4:	C-4:	C(CCC)(H)3	C(CC[6a]C)(CC[6a]O)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6a]C)(CC[6a]O)(CH3)	H(CCHH)	109.4622	0.040	6	109.4622	0.002	6	109.4700	0.040	111	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-3:C-4:	C-4:	C(CCC)(H)3	C(CC[6a]C)2(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6a]C)2(CH3)	H(CCHH)	109.4669	0.029	8	109.4669	0.001	8	109.4700	0.040	111	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-3:C-4:	C-4:	C(CCC)(H)3	C(CC[6a]C[5])(CC[6a]O)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6a]C[5])(CC[6a]O)(CH3)	H(CCHH)	109.4240	0.031	3	109.4240	0.001	3	109.4700	0.040	111	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-3:C-4:	C-4:	C(CCC)(H)3	C(CC[6a]H)(CC[5]H)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6a]H)(CC[5]H)(CH3)	H(CCHH)	109.4500	0.043	6	109.4500	0.002	6	109.4700	0.040	111	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-3:C-4:	C-4:	C(CCC)(H)3	C(CC[6a]H)(CC[6a]O)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6a]H)(CC[6a]O)(CH3)	H(CCHH)	109.4707	0.022	3	109.4707	0.000	3	109.4700	0.040	111	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-3:C-4:	C-4:	C(CCC)(H)3	C(CC[6a]O)(CC[6]H)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6a]O)(CC[6]H)(CH3)	H(CCHH)	109.4300	1.455	3	109.4300	2.116	3	109.4700	0.040	111	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-3:C-4:	C-4:	C(CCC)(H)3	C(CClC)2(CH3)	H(CCHH)	C(CCC)(H)3	C(CClC)2(CH3)	H(CCHH)	109.4763	0.010	3	109.4763	0.000	3	109.4700	0.040	111	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-3:C-4:	C-4:	C(CCC)(H)3	C(CSiC)2(CH3)	H(CCHH)	C(CCC)(H)3	C(CSiC)2(CH3)	H(CCHH)	109.4987	0.031	3	109.4987	0.001	3	109.4700	0.040	111	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C-3:N-3:C-4:	C-4:	C(CCN)(H)3	C(CC[5]H)(NCuC)(CH3)	H(CCHH)	C(CCN)(H)3	C(CC[5]H)(NCuC)(CH3)	H(CCHH)	109.5055	0.042	2	109.5055	0.002	2	109.4503	0.012	34	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C-3:N-3:C-4:	C-4:	C(CCN)(H)3	C(CC[6]C)(NPtN)(CH3)	H(CCHH)	C(CCN)(H)3	C(CC[6]C)(NPtN)(CH3)	H(CCHH)	109.4453	0.050	6	109.4453	0.003	6	109.4503	0.012	34	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C-3:N-3:C-4:	C-4:	C(CCN)(H)3	C(CC[6a]N)(NCuO)(CH3)	H(CCHH)	C(CCN)(H)3	C(CC[6a]N)(NCuO)(CH3)	H(CCHH)	109.2293	0.294	3	109.2293	0.086	3	109.4503	0.012	34	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C-3:N-3:C-4:	C-4:	C(CCN)(H)3	C(CC[6a]N)(NNiO)(CH3)	H(CCHH)	C(CCN)(H)3	C(CC[6a]N)(NNiO)(CH3)	H(CCHH)	109.4903	0.014	3	109.4903	0.000	3	109.4503	0.012	34	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C-3:N-3:C-4:	C-4:	C(CCN)(H)3	C(CClC)(NCuC)(CH3)	H(CCHH)	C(CCN)(H)3	C(CClC)(NCuC)(CH3)	H(CCHH)	109.4652	0.064	4	109.4652	0.004	4	109.4503	0.012	34	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C-3:N-3:C-4:	C-4:	C(CCN)(H)3	C(CClC)(NMgC)(CH3)	H(CCHH)	C(CCN)(H)3	C(CClC)(NMgC)(CH3)	H(CCHH)	109.4753	0.030	12	109.4753	0.001	12	109.4503	0.012	34	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C-3:N-3:C-4:	C-4:	C(CCN)(H)3	C(CN[5]C)(NCuC)(CH3)	H(CCHH)	C(CCN)(H)3	C(CN[5]C)(NCuC)(CH3)	H(CCHH)	109.4760	0.031	4	109.4760	0.001	4	109.4503	0.012	34	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C-3:O-3:C-4:	C-4:	C(CCO)(H)3	C(CSiC)(OLi2)(CH3)	H(CCHH)	C(CCO)(H)3	C(CSiC)(OLi2)(CH3)	H(CCHH)	109.4678	0.036	5	109.4678	0.001	5	109.4678	0.001	5	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[4]-3:C-3:C-4:	C-4:	C(CC[4]C)(H)3	C(C[4]C[4]2)(CC[6]H)(CH3)	H(CCHH)	C(CC[4]C)(H)3	C(C[4]C[4]2)(CC[6]H)(CH3)	H(CCHH)	109.4868	0.016	4	109.4868	0.000	4	109.4868	0.000	4	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]2)(CC[6a]C)(CH3)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]2)(CC[6a]C)(CH3)	H(CCHH)	109.4453	0.036	3	109.4453	0.001	3	109.4583	0.001	20	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]N[5])(CC[5]C)(CH3)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]N[5])(CC[5]C)(CH3)	H(CCHH)	109.4488	0.031	5	109.4488	0.001	5	109.4583	0.001	20	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]N[5])(CC[5a]C)(CH3)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]N[5])(CC[5a]C)(CH3)	H(CCHH)	109.4678	0.036	9	109.4678	0.001	9	109.4583	0.001	20	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]N[5,6]C[5])(CC[6a]H)(CH3)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]N[5,6]C[5])(CC[6a]H)(CH3)	H(CCHH)	109.4587	0.010	3	109.4587	0.000	3	109.4583	0.001	20	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C-4:	C(CC[5]2)(H)3	C(C[5]C[5]N[5])2(CH3)	H(CCHH)	C(CC[5]2)(H)3	C(C[5]C[5]N[5])2(CH3)	H(CCHH)	109.4698	0.045	36	109.4698	0.002	36	109.4707	0.002	42	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C-4:	C(CC[5]2)(H)3	C(C[5]N[5]2)2(CH3)	H(CCHH)	C(CC[5]2)(H)3	C(C[5]N[5]2)2(CH3)	H(CCHH)	109.4570	0.033	3	109.4570	0.001	3	109.4707	0.002	42	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C-4:	C(CC[5]2)(H)3	C(C[5]N[5]O[5])2(CH3)	H(CCHH)	C(CC[5]2)(H)3	C(C[5]N[5]O[5])2(CH3)	H(CCHH)	109.4960	0.014	3	109.4960	0.000	3	109.4707	0.002	42	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C[6a]-3:C-4:	C-4:	C(CC[6a]C[5])(H)3	C(C[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(CH3)	H(CCHH)	C(CC[6a]C[5])(H)3	C(C[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(CH3)	H(CCHH)	109.4675	0.005	2	109.4675	0.000	2	108.9204	19.029	23	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C[6a]-3:C-4:	C-4:	C(CC[6a]C[5])(H)3	C(C[5]C[5,5]O[5])(C[6a]C[6a]2)(CH3)	H(CCHH)	C(CC[6a]C[5])(H)3	C(C[5]C[5,5]O[5])(C[6a]C[6a]2)(CH3)	H(CCHH)	109.5043	0.023	3	109.5043	0.001	3	108.9204	19.029	23	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C[6a]-3:C-4:	C-4:	C(CC[6a]C[5])(H)3	C(C[5]C[5,6]O[5])(C[6a]C[6a]2)(CH3)	H(CCHH)	C(CC[6a]C[5])(H)3	C(C[5]C[5,6]O[5])(C[6a]C[6a]2)(CH3)	H(CCHH)	109.4660	0.018	3	109.4660	0.000	3	108.9204	19.029	23	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C[6a]-3:C-4:	C-4:	C(CC[6a]C[5])(H)3	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CH3)	H(CCHH)	C(CC[6a]C[5])(H)3	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CH3)	H(CCHH)	107.3709	8.935	6	107.3709	79.826	6	108.9204	19.029	23	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C[6a]-3:C-4:	C-4:	C(CC[6a]C[5])(H)3	C(C[5]C[5,6a]Si[5])(C[6a]C[6a]2)(CH3)	H(CCHH)	C(CC[6a]C[5])(H)3	C(C[5]C[5,6a]Si[5])(C[6a]C[6a]2)(CH3)	H(CCHH)	109.4687	0.036	3	109.4687	0.001	3	108.9204	19.029	23	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C[6a]-3:C-4:	C-4:	C(CC[6a]C[5])(H)3	C(C[5]C[5]O[5])(C[6a]C[6a]2)(CH3)	H(CCHH)	C(CC[6a]C[5])(H)3	C(C[5]C[5]O[5])(C[6a]C[6a]2)(CH3)	H(CCHH)	109.4485	0.031	6	109.4485	0.001	6	108.9204	19.029	23	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:N-3:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]2)(NC[5a]H)(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]2)(NC[5a]H)(CH3)	H(CCHH)	109.4679	0.028	9	109.4679	0.001	9	109.5061	0.085	137	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:N-3:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]2)(NC[6a]H)(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]2)(NC[6a]H)(CH3)	H(CCHH)	110.0328	0.959	10	110.0328	0.920	10	109.5061	0.085	137	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:N-3:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]N[5])(NC[6a]Cu)(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]N[5])(NC[6a]Cu)(CH3)	H(CCHH)	109.4827	0.047	7	109.4827	0.002	7	109.5061	0.085	137	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:N-3:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]N[5])(NC[6a]Pt)(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]N[5])(NC[6a]Pt)(CH3)	H(CCHH)	109.4316	0.049	9	109.4316	0.002	9	109.5061	0.085	137	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:N-3:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]N[5])(NCoO)(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]N[5])(NCoO)(CH3)	H(CCHH)	109.4633	0.055	24	109.4633	0.003	24	109.5061	0.085	137	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:N-3:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]N[5])(NFeO)(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]N[5])(NFeO)(CH3)	H(CCHH)	109.4704	0.050	7	109.4704	0.003	7	109.5061	0.085	137	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:N-3:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]N[5])(NMnO)(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]N[5])(NMnO)(CH3)	H(CCHH)	109.4694	0.024	7	109.4694	0.001	7	109.5061	0.085	137	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:N-3:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]N[5])(NZnN)(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]N[5])(NZnN)(CH3)	H(CCHH)	109.4803	0.036	7	109.4803	0.001	7	109.5061	0.085	137	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:N-3:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]N[5])(NZnO)(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]N[5])(NZnO)(CH3)	H(CCHH)	109.4663	0.055	8	109.4663	0.003	8	109.5061	0.085	137	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:N-3:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]N[5]2)(NCoC)(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]N[5]2)(NCoC)(CH3)	H(CCHH)	109.4525	0.039	13	109.4525	0.002	13	109.5061	0.085	137	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:N-3:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]N[5]2)(NCuC)(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]N[5]2)(NCuC)(CH3)	H(CCHH)	109.4673	0.056	15	109.4673	0.003	15	109.5061	0.085	137	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:N-3:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]N[5]2)(NHgC)(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]N[5]2)(NHgC)(CH3)	H(CCHH)	109.5225	0.016	2	109.5225	0.000	2	109.5061	0.085	137	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:N-3:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]N[5]2)(NMnC)(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]N[5]2)(NMnC)(CH3)	H(CCHH)	109.4740	0.041	5	109.4740	0.002	5	109.5061	0.085	137	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:N-3:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]N[5]S[5])(NAgN)(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]N[5]S[5])(NAgN)(CH3)	H(CCHH)	109.4716	0.077	5	109.4716	0.006	5	109.5061	0.085	137	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:N-3:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]N[5]S[5])(NCdN)(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]N[5]S[5])(NCdN)(CH3)	H(CCHH)	109.4653	0.013	3	109.4653	0.000	3	109.5061	0.085	137	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:N-3:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]N[5]S[5])(NNiN)(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]N[5]S[5])(NNiN)(CH3)	H(CCHH)	109.4280	0.014	3	109.4280	0.000	3	109.5061	0.085	137	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:N-3:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]N[5]S[5])(NSnN)(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]N[5]S[5])(NSnN)(CH3)	H(CCHH)	109.4683	0.026	3	109.4683	0.001	3	109.5061	0.085	137	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C-4:	C(CC[5]N[5])(H)3	C(C[5]C[5]2)(N[5]C[5]2)(CH3)	H(CCHH)	C(CC[5]N[5])(H)3	C(C[5]C[5]2)(N[5]C[5]2)(CH3)	H(CCHH)	109.4867	0.021	3	109.4867	0.000	3	109.4867	0.000	3	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:C-4:	C-4:	C(CC[5a]C)(H)3	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	H(CCHH)	C(CC[5a]C)(H)3	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	H(CCHH)	109.4654	0.027	7	109.4654	0.001	7	109.4705	0.002	26	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:C-4:	C-4:	C(CC[5a]C)(H)3	C(C[5a]C[5a]N[5a])(CC[5a]C)(CH3)	H(CCHH)	C(CC[5a]C)(H)3	C(C[5a]C[5a]N[5a])(CC[5a]C)(CH3)	H(CCHH)	109.4872	0.046	9	109.4872	0.002	9	109.4705	0.002	26	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:C-4:	C-4:	C(CC[5a]C)(H)3	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	H(CCHH)	C(CC[5a]C)(H)3	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	H(CCHH)	109.4590	0.042	10	109.4590	0.002	10	109.4705	0.002	26	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5]-3:C-4:	C-4:	C(CC[5a]C[5])(H)3	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CH3)	H(CCHH)	C(CC[5a]C[5])(H)3	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CH3)	H(CCHH)	109.4692	0.023	10	109.4692	0.001	10	110.0912	2.458	38	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5]-3:C-4:	C-4:	C(CC[5a]C[5])(H)3	C(C[5a]C[5a]2)(C[5]C[5]2)(CH3)	H(CCHH)	C(CC[5a]C[5])(H)3	C(C[5a]C[5a]2)(C[5]C[5]2)(CH3)	H(CCHH)	110.4523	1.893	24	110.4523	3.584	24	110.0912	2.458	38	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5]-3:C-4:	C-4:	C(CC[5a]C[5])(H)3	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)	H(CCHH)	C(CC[5a]C[5])(H)3	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)	H(CCHH)	109.4800	0.030	4	109.4800	0.001	4	110.0912	2.458	38	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(CC[5a]2)(H)3	C(C[5a]C[5a]N[5a])2(CH3)	H(CCHH)	C(CC[5a]2)(H)3	C(C[5a]C[5a]N[5a])2(CH3)	H(CCHH)	109.4694	0.038	21	109.4694	0.001	21	109.4694	0.001	21	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:N-3:C-4:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a,6a]C[5a])(NRhO)(CH3)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a,6a]C[5a])(NRhO)(CH3)	H(CCHH)	109.4707	0.023	3	109.4707	0.001	3	109.6420	0.545	65	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:N-3:C-4:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a]2)(NCuH)(CH3)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a]2)(NCuH)(CH3)	H(CCHH)	109.4555	0.012	2	109.4555	0.000	2	109.6420	0.545	65	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:N-3:C-4:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a]2)(NMoN)(CH3)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a]2)(NMoN)(CH3)	H(CCHH)	109.4800	0.038	11	109.4800	0.001	11	109.6420	0.545	65	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:N-3:C-4:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a]2)(NZnC)(CH3)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a]2)(NZnC)(CH3)	H(CCHH)	110.5737	2.130	3	110.5737	4.536	3	109.6420	0.545	65	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:N-3:C-4:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a]N[5a])(NC[6a]Co)(CH3)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a]N[5a])(NC[6a]Co)(CH3)	H(CCHH)	111.3760	1.682	3	111.3760	2.829	3	109.6420	0.545	65	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:N-3:C-4:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a]N[5a])(NC[6a]Mg)(CH3)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a]N[5a])(NC[6a]Mg)(CH3)	H(CCHH)	109.4597	0.019	3	109.4597	0.000	3	109.6420	0.545	65	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:N-3:C-4:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a]N[5a])(NC[6a]Ni)(CH3)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a]N[5a])(NC[6a]Ni)(CH3)	H(CCHH)	109.3669	0.327	8	109.3669	0.107	8	109.6420	0.545	65	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:N-3:C-4:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a]N[5a])(NC[6a]Pt)(CH3)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a]N[5a])(NC[6a]Pt)(CH3)	H(CCHH)	109.4370	0.018	4	109.4370	0.000	4	109.6420	0.545	65	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:N-3:C-4:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a]N[5a])(NCuC)(CH3)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a]N[5a])(NCuC)(CH3)	H(CCHH)	109.4675	0.029	2	109.4675	0.001	2	109.6420	0.545	65	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:N-3:C-4:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a]S[5a])(NNiN)(CH3)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a]S[5a])(NNiN)(CH3)	H(CCHH)	110.0360	0.966	6	110.0360	0.934	6	109.6420	0.545	65	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:N-3:C-4:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a]S[5a])(NPtN)(CH3)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a]S[5a])(NPtN)(CH3)	H(CCHH)	109.4549	0.049	13	109.4549	0.002	13	109.6420	0.545	65	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:N-3:C-4:	C-4:	C(CC[5a]N)(H)3	C(C[5a]N[5a]2)(NPtN)(CH3)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]N[5a]2)(NPtN)(CH3)	H(CCHH)	109.4501	0.041	7	109.4501	0.002	7	109.6420	0.545	65	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:C-4:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]2)(CC[6a]O)(CH3)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]2)(CC[6a]O)(CH3)	H(CCHH)	109.4822	0.020	4	109.4822	0.000	4	109.4746	0.001	25	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:C-4:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]N[6])(CC[6a]O)(CH3)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]N[6])(CC[6a]O)(CH3)	H(CCHH)	109.4817	0.031	12	109.4817	0.001	12	109.4746	0.001	25	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:C-4:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]O[6])(CC[5a]O)(CH3)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]O[6])(CC[5a]O)(CH3)	H(CCHH)	109.4590	0.023	3	109.4590	0.001	3	109.4746	0.001	25	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:C-4:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]O[6])(CC[6a]O)(CH3)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]O[6])(CC[6a]O)(CH3)	H(CCHH)	109.4787	0.023	4	109.4787	0.001	4	109.4746	0.001	25	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:C-4:	C-4:	C(CC[6]C)(H)3	C(C[6]N[5,6]C[6])(CC[6a]O)(CH3)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]N[5,6]C[6])(CC[6a]O)(CH3)	H(CCHH)	109.4320	0.024	2	109.4320	0.001	2	109.4746	0.001	25	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C[6a]-3:C-4:	C-4:	C(CC[6a]C[6])(H)3	C(C[6]O[6]S[6])(C[6a]C[6a]2)(CH3)	H(CCHH)	C(CC[6a]C[6])(H)3	C(C[6]O[6]S[6])(C[6a]C[6a]2)(CH3)	H(CCHH)	109.5210	0.025	2	109.5210	0.001	2	109.5210	0.001	2	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6,6]N[6])(NC[6a]Al)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6,6]N[6])(NC[6a]Al)(CH3)	H(CCHH)	109.4763	0.029	10	109.4763	0.001	10	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6,6]N[6])(NC[6a]H)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6,6]N[6])(NC[6a]H)(CH3)	H(CCHH)	109.4575	0.008	2	109.4575	0.000	2	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6,6]N[6])(NC[6a]Pd)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6,6]N[6])(NC[6a]Pd)(CH3)	H(CCHH)	109.4450	0.040	6	109.4450	0.002	6	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6,6a]C[6])(NC[6a]H)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6,6a]C[6])(NC[6a]H)(CH3)	H(CCHH)	109.4510	0.029	3	109.4510	0.001	3	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]2)(NC[6a]H)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]2)(NC[6a]H)(CH3)	H(CCHH)	109.7208	1.710	27	109.7208	2.923	27	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]2)(NC[6a]Ni)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]2)(NC[6a]Ni)(CH3)	H(CCHH)	109.4783	0.039	8	109.4783	0.002	8	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]2)(NPdN)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]2)(NPdN)(CH3)	H(CCHH)	109.4657	0.016	3	109.4657	0.000	3	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[3]Zn)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[3]Zn)(CH3)	H(CCHH)	109.5720	0.122	3	109.5720	0.015	3	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6]Co)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6]Co)(CH3)	H(CCHH)	109.4695	0.024	11	109.4695	0.001	11	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6]Fe)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6]Fe)(CH3)	H(CCHH)	109.9077	2.397	3	109.9077	5.745	3	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6]Mn)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6]Mn)(CH3)	H(CCHH)	109.4895	0.028	4	109.4895	0.001	4	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6]Re)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6]Re)(CH3)	H(CCHH)	109.4627	0.012	3	109.4627	0.000	3	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6]Sn)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6]Sn)(CH3)	H(CCHH)	109.4705	0.046	4	109.4705	0.002	4	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6]Zn)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6]Zn)(CH3)	H(CCHH)	109.6816	1.688	9	109.6816	2.849	9	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Al)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Al)(CH3)	H(CCHH)	109.4736	0.038	18	109.4736	0.001	18	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Cd)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Cd)(CH3)	H(CCHH)	109.4670	0.046	5	109.4670	0.002	5	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Co)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Co)(CH3)	H(CCHH)	109.4762	0.325	281	109.4762	0.106	281	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Cr)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Cr)(CH3)	H(CCHH)	109.4795	0.037	6	109.4795	0.001	6	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Cu)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Cu)(CH3)	H(CCHH)	109.4699	0.049	40	109.4699	0.002	40	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Fe)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Fe)(CH3)	H(CCHH)	109.7831	1.012	380	109.7831	1.025	380	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Hg)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Hg)(CH3)	H(CCHH)	109.4725	0.055	39	109.4725	0.003	39	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Ir)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Ir)(CH3)	H(CCHH)	109.4799	0.052	35	109.4799	0.003	35	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Mg)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Mg)(CH3)	H(CCHH)	109.4937	0.049	9	109.4937	0.002	9	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Mn)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Mn)(CH3)	H(CCHH)	109.4682	0.037	25	109.4682	0.001	25	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Mo)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Mo)(CH3)	H(CCHH)	109.4791	0.037	39	109.4791	0.001	39	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Ni)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Ni)(CH3)	H(CCHH)	109.4731	0.046	158	109.4731	0.002	158	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Pd)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Pd)(CH3)	H(CCHH)	109.4789	0.305	45	109.4789	0.093	45	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Re)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Re)(CH3)	H(CCHH)	109.4776	0.038	16	109.4776	0.001	16	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Ru)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Ru)(CH3)	H(CCHH)	109.4655	0.037	34	109.4655	0.001	34	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Sn)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Sn)(CH3)	H(CCHH)	109.4576	1.001	16	109.4576	1.002	16	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Ti)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Ti)(CH3)	H(CCHH)	109.4277	0.083	6	109.4277	0.007	6	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Zn)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NC[6a]Zn)(CH3)	H(CCHH)	109.4780	0.090	92	109.4780	0.008	92	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NCdC)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NCdC)(CH3)	H(CCHH)	109.4821	0.039	17	109.4821	0.002	17	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NCdN)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NCdN)(CH3)	H(CCHH)	109.4749	0.040	18	109.4749	0.002	18	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NCoC)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NCoC)(CH3)	H(CCHH)	109.5832	0.637	89	109.5832	0.405	89	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NCoN)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NCoN)(CH3)	H(CCHH)	109.6724	0.748	29	109.6724	0.560	29	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NCoO)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NCoO)(CH3)	H(CCHH)	109.4679	0.045	15	109.4679	0.002	15	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NCuC)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NCuC)(CH3)	H(CCHH)	109.4727	0.040	37	109.4727	0.002	37	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NCuN)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NCuN)(CH3)	H(CCHH)	109.4675	0.042	32	109.4675	0.002	32	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NCuO)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NCuO)(CH3)	H(CCHH)	109.4729	0.036	10	109.4729	0.001	10	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NFeC)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NFeC)(CH3)	H(CCHH)	109.8861	1.294	133	109.8861	1.675	133	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NFeN)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NFeN)(CH3)	H(CCHH)	109.7939	1.062	39	109.7939	1.128	39	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NIrO)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NIrO)(CH3)	H(CCHH)	109.5560	1.616	3	109.5560	2.612	3	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NMnC)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NMnC)(CH3)	H(CCHH)	109.4702	0.048	69	109.4702	0.002	69	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NMnN)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NMnN)(CH3)	H(CCHH)	109.5409	0.362	93	109.5409	0.131	93	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NMnO)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NMnO)(CH3)	H(CCHH)	109.4402	0.030	5	109.4402	0.001	5	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NMoC)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NMoC)(CH3)	H(CCHH)	109.4567	0.039	16	109.4567	0.001	16	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NMoN)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NMoN)(CH3)	H(CCHH)	109.4735	0.049	20	109.4735	0.002	20	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NNiC)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NNiC)(CH3)	H(CCHH)	109.4665	0.019	11	109.4665	0.000	11	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NNiN)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NNiN)(CH3)	H(CCHH)	109.4664	0.038	46	109.4664	0.001	46	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NNiO)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NNiO)(CH3)	H(CCHH)	109.4642	0.036	19	109.4642	0.001	19	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NPdC)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NPdC)(CH3)	H(CCHH)	109.4370	0.035	5	109.4370	0.001	5	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NPdO)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NPdO)(CH3)	H(CCHH)	109.4747	0.040	6	109.4747	0.002	6	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NPtC)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NPtC)(CH3)	H(CCHH)	109.4637	0.011	3	109.4637	0.000	3	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NPtN)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NPtN)(CH3)	H(CCHH)	109.7283	0.409	6	109.7283	0.168	6	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NReN)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NReN)(CH3)	H(CCHH)	109.4733	0.033	15	109.4733	0.001	15	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NReO)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NReO)(CH3)	H(CCHH)	109.5020	0.012	3	109.5020	0.000	3	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NRhN)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NRhN)(CH3)	H(CCHH)	109.4635	0.054	2	109.4635	0.003	2	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NRuN)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NRuN)(CH3)	H(CCHH)	109.4885	0.060	6	109.4885	0.004	6	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NRuO)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NRuO)(CH3)	H(CCHH)	109.4548	0.052	5	109.4548	0.003	5	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NSbN)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NSbN)(CH3)	H(CCHH)	109.4943	0.033	3	109.4943	0.001	3	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NSnN)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NSnN)(CH3)	H(CCHH)	109.4221	1.274	49	109.4221	1.622	49	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NZnC)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NZnC)(CH3)	H(CCHH)	109.4582	1.023	25	109.4582	1.048	25	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NZnN)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(NZnN)(CH3)	H(CCHH)	109.5621	0.548	33	109.5621	0.301	33	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]N[6]2)(NC[6a]Fe)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]N[6]2)(NC[6a]Fe)(CH3)	H(CCHH)	109.4680	0.037	4	109.4680	0.001	4	109.5723	0.473	2206	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CBrC)(CH3)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CBrC)(CH3)	H(CCHH)	109.4322	0.034	5	109.4322	0.001	5	109.5681	0.254	191	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[5]H)(CH3)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[5]H)(CH3)	H(CCHH)	109.4585	0.006	2	109.4585	0.000	2	109.5681	0.254	191	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[5a]F)(CH3)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[5a]F)(CH3)	H(CCHH)	109.4717	0.025	3	109.4717	0.001	3	109.5681	0.254	191	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6]H)(CH3)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6]H)(CH3)	H(CCHH)	109.4880	0.038	3	109.4880	0.001	3	109.5681	0.254	191	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]2)(CH3)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]2)(CH3)	H(CCHH)	109.9738	0.954	11	109.9738	0.911	11	109.5681	0.254	191	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(CH3)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(CH3)	H(CCHH)	109.4647	0.038	47	109.4647	0.001	47	109.5681	0.254	191	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]H)(CH3)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]H)(CH3)	H(CCHH)	109.8417	0.992	30	109.8417	0.984	30	109.5681	0.254	191	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]O)(CH3)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]O)(CH3)	H(CCHH)	109.4813	0.012	3	109.4813	0.000	3	109.5681	0.254	191	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]Pd)(CH3)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]Pd)(CH3)	H(CCHH)	109.4513	0.024	6	109.4513	0.001	6	109.5681	0.254	191	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CCuSi)(CH3)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CCuSi)(CH3)	H(CCHH)	109.4625	0.028	4	109.4625	0.001	4	109.5681	0.254	191	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CIrC)(CH3)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CIrC)(CH3)	H(CCHH)	109.4748	0.045	6	109.4748	0.002	6	109.5681	0.254	191	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CP[6]H)(CH3)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CP[6]H)(CH3)	H(CCHH)	109.4617	0.017	3	109.4617	0.000	3	109.5681	0.254	191	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CPdP)(CH3)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CPdP)(CH3)	H(CCHH)	109.4715	0.045	36	109.4715	0.002	36	109.5681	0.254	191	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CRhC)(CH3)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CRhC)(CH3)	H(CCHH)	109.4597	0.027	8	109.4597	0.001	8	109.5681	0.254	191	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CRuC)(CH3)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CRuC)(CH3)	H(CCHH)	110.3870	1.162	3	110.3870	1.349	3	109.5681	0.254	191	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CZrP)(CH3)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CZrP)(CH3)	H(CCHH)	109.4480	0.038	11	109.4480	0.001	11	109.5681	0.254	191	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]N[6a])(CC[6a]H)(CH3)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]N[6a])(CC[6a]H)(CH3)	H(CCHH)	109.4843	0.022	3	109.4843	0.000	3	109.5681	0.254	191	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]O[6a])(CBrH)(CH3)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]O[6a])(CBrH)(CH3)	H(CCHH)	109.4882	0.034	4	109.4882	0.001	4	109.5681	0.254	191	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(H)3	C(C[6a]N[6a]O[6a])(CC[6a]N)(CH3)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]N[6a]O[6a])(CC[6a]N)(CH3)	H(CCHH)	109.4507	0.015	3	109.4507	0.000	3	109.5681	0.254	191	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C[5]-3:C-4:	C-4:	C(CC[6a]C[5])(H)3	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	H(CCHH)	C(CC[6a]C[5])(H)3	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	H(CCHH)	110.0583	1.517	20	110.0583	2.301	20	109.9410	1.879	25	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C[5]-3:C-4:	C-4:	C(CC[6a]C[5])(H)3	C(C[6a]C[6a]2)(C[5]S[5]2)(CH3)	H(CCHH)	C(CC[6a]C[5])(H)3	C(C[6a]C[6a]2)(C[5]S[5]2)(CH3)	H(CCHH)	109.4735	0.025	2	109.4735	0.001	2	109.9410	1.879	25	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C[5]-3:C-4:	C-4:	C(CC[6a]C[5])(H)3	C(C[6a]C[6a]N[6a])(C[5]C[5]N[5])(CH3)	H(CCHH)	C(CC[6a]C[5])(H)3	C(C[6a]C[6a]N[6a])(C[5]C[5]N[5])(CH3)	H(CCHH)	109.4703	0.018	3	109.4703	0.000	3	109.9410	1.879	25	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C[6]-3:C-4:	C-4:	C(CC[6a]C[6])(H)3	C(C[6a]C[6a]2)(C[6]C[6]2)(CH3)	H(CCHH)	C(CC[6a]C[6])(H)3	C(C[6a]C[6a]2)(C[6]C[6]2)(CH3)	H(CCHH)	108.8466	2.749	39	108.8466	7.559	39	108.8923	7.034	42	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C[6]-3:C-4:	C-4:	C(CC[6a]C[6])(H)3	C(C[6a]C[6a]2)(C[6]N[6]2)(CH3)	H(CCHH)	C(CC[6a]C[6])(H)3	C(C[6a]C[6a]2)(C[6]N[6]2)(CH3)	H(CCHH)	109.4863	0.053	3	109.4863	0.003	3	108.8923	7.034	42	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(CC[6a]2)(H)3	C(C[6a]C[6a]2)2(CH3)	H(CCHH)	C(CC[6a]2)(H)3	C(C[6a]C[6a]2)2(CH3)	H(CCHH)	109.4937	0.031	3	109.4937	0.001	3	109.4937	0.001	3	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6,6a]C[6a])(NC[6a]Ni)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6,6a]C[6a])(NC[6a]Ni)(CH3)	H(CCHH)	109.4750	0.049	5	109.4750	0.002	5	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6,6a]C[6a])(NC[6a]Pd)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6,6a]C[6a])(NC[6a]Pd)(CH3)	H(CCHH)	109.4510	0.049	8	109.4510	0.002	8	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a,6a]C[6a])(NCuC)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a,6a]C[6a])(NCuC)(CH3)	H(CCHH)	109.4607	0.017	3	109.4607	0.000	3	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a,6a]C[6a])(NFeC)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a,6a]C[6a])(NFeC)(CH3)	H(CCHH)	109.4680	0.017	2	109.4680	0.000	2	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6]Co)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6]Co)(CH3)	H(CCHH)	109.4610	0.021	2	109.4610	0.000	2	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6]Cu)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6]Cu)(CH3)	H(CCHH)	109.4830	0.061	10	109.4830	0.004	10	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6]Fe)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6]Fe)(CH3)	H(CCHH)	109.4597	0.074	7	109.4597	0.005	7	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6]Ir)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6]Ir)(CH3)	H(CCHH)	109.4687	0.062	3	109.4687	0.004	3	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6a]Al)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6a]Al)(CH3)	H(CCHH)	109.4883	0.027	3	109.4883	0.001	3	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6a]Cu)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6a]Cu)(CH3)	H(CCHH)	109.4822	0.040	9	109.4822	0.002	9	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6a]Ir)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6a]Ir)(CH3)	H(CCHH)	109.5090	0.327	18	109.5090	0.107	18	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6a]Ni)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6a]Ni)(CH3)	H(CCHH)	109.4946	0.040	5	109.4946	0.002	5	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6a]O)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6a]O)(CH3)	H(CCHH)	109.4810	0.025	2	109.4810	0.001	2	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6a]Rh)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6a]Rh)(CH3)	H(CCHH)	109.4462	0.043	6	109.4462	0.002	6	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6a]Ru)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6a]Ru)(CH3)	H(CCHH)	109.4740	0.031	2	109.4740	0.001	2	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6a]Sb)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6a]Sb)(CH3)	H(CCHH)	109.4654	0.206	11	109.4654	0.042	11	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6a]Sn)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6a]Sn)(CH3)	H(CCHH)	109.4750	0.147	6	109.4750	0.022	6	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6a]Zn)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NC[6a]Zn)(CH3)	H(CCHH)	109.4815	0.029	13	109.4815	0.001	13	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NCdN)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NCdN)(CH3)	H(CCHH)	109.4688	0.044	5	109.4688	0.002	5	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NCoC)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NCoC)(CH3)	H(CCHH)	109.7535	0.974	43	109.7535	0.949	43	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NCoN)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NCoN)(CH3)	H(CCHH)	109.4762	0.031	12	109.4762	0.001	12	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NCuC)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NCuC)(CH3)	H(CCHH)	109.4781	0.045	43	109.4781	0.002	43	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NCuN)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NCuN)(CH3)	H(CCHH)	109.4400	0.048	3	109.4400	0.002	3	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NCuO)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NCuO)(CH3)	H(CCHH)	109.4713	0.031	11	109.4713	0.001	11	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NFeC)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NFeC)(CH3)	H(CCHH)	109.7756	1.115	27	109.7756	1.244	27	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NFeN)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NFeN)(CH3)	H(CCHH)	109.4726	0.035	5	109.4726	0.001	5	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NFeO)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NFeO)(CH3)	H(CCHH)	109.4776	0.072	8	109.4776	0.005	8	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NIrC)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NIrC)(CH3)	H(CCHH)	109.4567	0.029	3	109.4567	0.001	3	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NIrO)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NIrO)(CH3)	H(CCHH)	109.4530	0.038	3	109.4530	0.001	3	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NMgC)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NMgC)(CH3)	H(CCHH)	109.4880	0.031	6	109.4880	0.001	6	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NMnC)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NMnC)(CH3)	H(CCHH)	109.4701	0.047	22	109.4701	0.002	22	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NMnO)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NMnO)(CH3)	H(CCHH)	109.4477	0.059	3	109.4477	0.003	3	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NMoC)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NMoC)(CH3)	H(CCHH)	109.4993	0.040	4	109.4993	0.002	4	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NMoN)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NMoN)(CH3)	H(CCHH)	109.4603	0.044	14	109.4603	0.002	14	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NNiC)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NNiC)(CH3)	H(CCHH)	109.4674	0.034	51	109.4674	0.001	51	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NNiH)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NNiH)(CH3)	H(CCHH)	109.4585	0.041	8	109.4585	0.002	8	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NNiN)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NNiN)(CH3)	H(CCHH)	109.4909	0.250	39	109.4909	0.063	39	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NNiO)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NNiO)(CH3)	H(CCHH)	109.8503	1.049	20	109.8503	1.101	20	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NPdC)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NPdC)(CH3)	H(CCHH)	109.3292	2.895	17	109.3292	8.379	17	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NPdH)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NPdH)(CH3)	H(CCHH)	109.4818	0.011	5	109.4818	0.000	5	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NPdN)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NPdN)(CH3)	H(CCHH)	109.4733	0.048	30	109.4733	0.002	30	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NPdO)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NPdO)(CH3)	H(CCHH)	109.4792	0.030	38	109.4792	0.001	38	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NPtN)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NPtN)(CH3)	H(CCHH)	109.4710	0.034	6	109.4710	0.001	6	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NReN)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NReN)(CH3)	H(CCHH)	109.4680	0.037	18	109.4680	0.001	18	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NRhC)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NRhC)(CH3)	H(CCHH)	109.4764	0.027	8	109.4764	0.001	8	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NRhH)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NRhH)(CH3)	H(CCHH)	109.4820	0.065	10	109.4820	0.004	10	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NRhN)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NRhN)(CH3)	H(CCHH)	109.4430	0.061	6	109.4430	0.004	6	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NRhO)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NRhO)(CH3)	H(CCHH)	109.4658	0.058	5	109.4658	0.003	5	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NRuH)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NRuH)(CH3)	H(CCHH)	110.9763	2.604	3	110.9763	6.781	3	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NRuN)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NRuN)(CH3)	H(CCHH)	109.4744	0.043	20	109.4744	0.002	20	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NRuO)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NRuO)(CH3)	H(CCHH)	109.4657	0.024	3	109.4657	0.001	3	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NSnC)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NSnC)(CH3)	H(CCHH)	109.4620	0.037	3	109.4620	0.001	3	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NSnN)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NSnN)(CH3)	H(CCHH)	109.4722	0.040	14	109.4722	0.002	14	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NZnC)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NZnC)(CH3)	H(CCHH)	109.4800	0.000	1	109.4800	0.000	1	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NZnN)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(NZnN)(CH3)	H(CCHH)	109.4718	0.037	24	109.4718	0.001	24	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]N[6a])(NC[6a]H)(CH3)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]N[6a])(NC[6a]H)(CH3)	H(CCHH)	109.4790	0.066	3	109.4790	0.004	3	109.5195	0.396	659	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N[5]-3:C-4:	C-4:	C(CC[6a]N[5])(H)3	C(C[6a]C[6a]N[6a])(N[5]Ga[3x5]N[5])(CH3)	H(CCHH)	C(CC[6a]N[5])(H)3	C(C[6a]C[6a]N[6a])(N[5]Ga[3x5]N[5])(CH3)	H(CCHH)	109.4820	0.015	3	109.4820	0.000	3	109.4966	0.001	12	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N[5]-3:C-4:	C-4:	C(CC[6a]N[5])(H)3	C(C[6a]C[6a]N[6a])(N[5]Ga[5,5]N[5])(CH3)	H(CCHH)	C(CC[6a]N[5])(H)3	C(C[6a]C[6a]N[6a])(N[5]Ga[5,5]N[5])(CH3)	H(CCHH)	109.5060	0.014	3	109.5060	0.000	3	109.4966	0.001	12	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:N[5]-3:C-4:	C-4:	C(CC[6a]N[5])(H)3	C(C[6a]C[6a]N[6a])(N[5]Ge[5]C[5])(CH3)	H(CCHH)	C(CC[6a]N[5])(H)3	C(C[6a]C[6a]N[6a])(N[5]Ge[5]C[5])(CH3)	H(CCHH)	109.4992	0.032	6	109.4992	0.001	6	109.4966	0.001	12	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-3:C-4:	C-4:	C(CCN)(H)3	C(NC[6]H)(CBrC)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6]H)(CBrC)(CH3)	H(CCHH)	109.4799	0.045	8	109.4799	0.002	8	109.4788	0.002	43	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-3:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Cu)(CClC)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Cu)(CClC)(CH3)	H(CCHH)	109.4682	0.038	15	109.4682	0.001	15	109.4788	0.002	43	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-3:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Ni)(CC[6]H)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Ni)(CC[6]H)(CH3)	H(CCHH)	109.4857	0.031	6	109.4857	0.001	6	109.4788	0.002	43	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-3:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Pd)(CClC)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Pd)(CClC)(CH3)	H(CCHH)	109.4755	0.049	8	109.4755	0.002	8	109.4788	0.002	43	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-3:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Pd)(CCuC)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Pd)(CCuC)(CH3)	H(CCHH)	109.5013	0.053	6	109.5013	0.003	6	109.4788	0.002	43	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N-3:N-3:C-4:	C-4:	C(CNN)(H)3	C(NB[6]C)(NCrC)(CH3)	H(CCHH)	C(CNN)(H)3	C(NB[6]C)(NCrC)(CH3)	H(CCHH)	109.4879	0.025	7	109.4879	0.001	7	109.7437	1.490	44	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N-3:N-3:C-4:	C-4:	C(CNN)(H)3	C(NC[6]H)(NPdH)(CH3)	H(CCHH)	C(CNN)(H)3	C(NC[6]H)(NPdH)(CH3)	H(CCHH)	109.4630	0.025	2	109.4630	0.001	2	109.7437	1.490	44	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N-3:N-3:C-4:	C-4:	C(CNN)(H)3	C(NC[6]H)(NReH)(CH3)	H(CCHH)	C(CNN)(H)3	C(NC[6]H)(NReH)(CH3)	H(CCHH)	109.4777	0.010	3	109.4777	0.000	3	109.7437	1.490	44	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N-3:N-3:C-4:	C-4:	C(CNN)(H)3	C(NC[6]Pd)(NC[6]P)(CH3)	H(CCHH)	C(CNN)(H)3	C(NC[6]Pd)(NC[6]P)(CH3)	H(CCHH)	109.4853	0.039	3	109.4853	0.002	3	109.7437	1.490	44	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N-3:N-3:C-4:	C-4:	C(CNN)(H)3	C(NC[6a]Al)(NC[6a]C)(CH3)	H(CCHH)	C(CNN)(H)3	C(NC[6a]Al)(NC[6a]C)(CH3)	H(CCHH)	109.4673	0.077	3	109.4673	0.006	3	109.7437	1.490	44	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N-3:N-3:C-4:	C-4:	C(CNN)(H)3	C(NC[6a]B)(NC[6a]H)(CH3)	H(CCHH)	C(CNN)(H)3	C(NC[6a]B)(NC[6a]H)(CH3)	H(CCHH)	109.4213	0.020	3	109.4213	0.000	3	109.7437	1.490	44	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N-3:N-3:C-4:	C-4:	C(CNN)(H)3	C(NC[6a]C)(NPdH)(CH3)	H(CCHH)	C(CNN)(H)3	C(NC[6a]C)(NPdH)(CH3)	H(CCHH)	109.4610	0.047	8	109.4610	0.002	8	109.7437	1.490	44	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N-3:N-3:C-4:	C-4:	C(CNN)(H)3	C(NC[6a]H)(NReH)(CH3)	H(CCHH)	C(CNN)(H)3	C(NC[6a]H)(NReH)(CH3)	H(CCHH)	109.4407	0.055	3	109.4407	0.003	3	109.7437	1.490	44	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N-3:N-3:C-4:	C-4:	C(CNN)(H)3	C(NC[6a]H)(NRhH)(CH3)	H(CCHH)	C(CNN)(H)3	C(NC[6a]H)(NRhH)(CH3)	H(CCHH)	109.4830	0.042	3	109.4830	0.002	3	109.7437	1.490	44	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N-3:N-3:C-4:	C-4:	C(CNN)(H)3	C(NC[6a]Mg)2(CH3)	H(CCHH)	C(CNN)(H)3	C(NC[6a]Mg)2(CH3)	H(CCHH)	109.4413	0.771	3	109.4413	0.595	3	109.7437	1.490	44	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N-3:N-3:C-4:	C-4:	C(CNN)(H)3	C(NC[6a]Mo)(NC[6a]H)(CH3)	H(CCHH)	C(CNN)(H)3	C(NC[6a]Mo)(NC[6a]H)(CH3)	H(CCHH)	113.5367	2.870	3	113.5367	8.239	3	109.7437	1.490	44	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N-3:N-3:C-4:	C-4:	C(CNN)(H)3	C(NMoC)2(CH3)	H(CCHH)	C(CNN)(H)3	C(NMoC)2(CH3)	H(CCHH)	109.4777	0.023	3	109.4777	0.001	3	109.7437	1.490	44	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N-3:O-3:C-4:	C-4:	C(CNO)(H)3	C(NZnC)(OZn2)(CH3)	H(CCHH)	C(CNO)(H)3	C(NZnC)(OZn2)(CH3)	H(CCHH)	109.4755	0.200	12	109.4755	0.040	12	109.4755	0.040	12	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-3:C-4:	C-4:	C(CN[5]C)(H)3	C(N[5]C[5]2)(CC[6a]O)(CH3)	H(CCHH)	C(CN[5]C)(H)3	C(N[5]C[5]2)(CC[6a]O)(CH3)	H(CCHH)	109.4753	0.023	3	109.4753	0.001	3	109.4785	0.001	6	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-3:C-4:	C-4:	C(CN[5]C)(H)3	C(N[5]C[5]N[5])(CC[6a]O)(CH3)	H(CCHH)	C(CN[5]C)(H)3	C(N[5]C[5]N[5])(CC[6a]O)(CH3)	H(CCHH)	109.4817	0.035	3	109.4817	0.001	3	109.4785	0.001	6	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C[5a]-3:C-4:	C-4:	C(CC[5a]N[5])(H)3	C(N[5]C[5,5,6]N[5])(C[5a]C[5a]O[5a])(CH3)	H(CCHH)	C(CC[5a]N[5])(H)3	C(N[5]C[5,5,6]N[5])(C[5a]C[5a]O[5a])(CH3)	H(CCHH)	109.4640	0.018	6	109.4640	0.000	6	109.4640	0.000	6	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N[5]-3:N-3:C-4:	C-4:	C(CN[5]N)(H)3	C(N[5]C[5,6a]N[5])(NReH)(CH3)	H(CCHH)	C(CN[5]N)(H)3	C(N[5]C[5,6a]N[5])(NReH)(CH3)	H(CCHH)	109.4613	0.046	6	109.4613	0.002	6	109.4779	0.002	41	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N[5]-3:N-3:C-4:	C-4:	C(CN[5]N)(H)3	C(N[5]C[5,6a]N[5])(NRuH)(CH3)	H(CCHH)	C(CN[5]N)(H)3	C(N[5]C[5,6a]N[5])(NRuH)(CH3)	H(CCHH)	109.4627	0.020	3	109.4627	0.000	3	109.4779	0.002	41	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N[5]-3:N-3:C-4:	C-4:	C(CN[5]N)(H)3	C(N[5]C[5]2)(NC[6a]Cr)(CH3)	H(CCHH)	C(CN[5]N)(H)3	C(N[5]C[5]2)(NC[6a]Cr)(CH3)	H(CCHH)	109.4810	0.028	2	109.4810	0.001	2	109.4779	0.002	41	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N[5]-3:N-3:C-4:	C-4:	C(CN[5]N)(H)3	C(N[5]C[5]2)(NC[6a]Fe)(CH3)	H(CCHH)	C(CN[5]N)(H)3	C(N[5]C[5]2)(NC[6a]Fe)(CH3)	H(CCHH)	109.4680	0.036	3	109.4680	0.001	3	109.4779	0.002	41	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N[5]-3:N-3:C-4:	C-4:	C(CN[5]N)(H)3	C(N[5]C[5]2)(NC[6a]Ir)(CH3)	H(CCHH)	C(CN[5]N)(H)3	C(N[5]C[5]2)(NC[6a]Ir)(CH3)	H(CCHH)	109.4848	0.024	9	109.4848	0.001	9	109.4779	0.002	41	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N[5]-3:N-3:C-4:	C-4:	C(CN[5]N)(H)3	C(N[5]C[5]2)(NC[6a]Pd)(CH3)	H(CCHH)	C(CN[5]N)(H)3	C(N[5]C[5]2)(NC[6a]Pd)(CH3)	H(CCHH)	109.4840	0.067	3	109.4840	0.004	3	109.4779	0.002	41	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N[5]-3:N-3:C-4:	C-4:	C(CN[5]N)(H)3	C(N[5]C[5]2)(NIrH)(CH3)	H(CCHH)	C(CN[5]N)(H)3	C(N[5]C[5]2)(NIrH)(CH3)	H(CCHH)	109.5203	0.044	3	109.5203	0.002	3	109.4779	0.002	41	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N[5]-3:N-3:C-4:	C-4:	C(CN[5]N)(H)3	C(N[5]C[5]N[5])(NMoH)(CH3)	H(CCHH)	C(CN[5]N)(H)3	C(N[5]C[5]N[5])(NMoH)(CH3)	H(CCHH)	109.4795	0.009	2	109.4795	0.000	2	109.4779	0.002	41	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N[5]-3:N-3:C-4:	C-4:	C(CN[5]N)(H)3	C(N[5]C[5]N[5])(NNiH)(CH3)	H(CCHH)	C(CN[5]N)(H)3	C(N[5]C[5]N[5])(NNiH)(CH3)	H(CCHH)	109.4913	0.039	4	109.4913	0.002	4	109.4779	0.002	41	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N[5]-3:N-3:C-4:	C-4:	C(CN[5]N)(H)3	C(N[5]C[5]N[5])(NReH)(CH3)	H(CCHH)	C(CN[5]N)(H)3	C(N[5]C[5]N[5])(NReH)(CH3)	H(CCHH)	109.4317	0.123	3	109.4317	0.015	3	109.4779	0.002	41	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N[5]-3:N-3:C-4:	C-4:	C(CN[5]N)(H)3	C(N[5]C[5]N[5])(NRuH)(CH3)	H(CCHH)	C(CN[5]N)(H)3	C(N[5]C[5]N[5])(NRuH)(CH3)	H(CCHH)	109.4917	0.024	3	109.4917	0.001	3	109.4779	0.002	41	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N[5a]-3:C-3:C-4:	C-4:	C(CN[5a]C)(H)3	C(N[5a]C[5a]N[5a])(CC[6a]O)(CH3)	H(CCHH)	C(CN[5a]C)(H)3	C(N[5a]C[5a]N[5a])(CC[6a]O)(CH3)	H(CCHH)	109.4860	0.041	2	109.4860	0.002	2	109.4860	0.002	2	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N[5a]-3:N-3:C-4:	C-4:	C(CN[5a]N)(H)3	C(N[5a]C[5a,6]C[5a])(NPdH)(CH3)	H(CCHH)	C(CN[5a]N)(H)3	C(N[5a]C[5a,6]C[5a])(NPdH)(CH3)	H(CCHH)	109.4630	0.024	4	109.4630	0.001	4	109.4723	0.001	7	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N[5a]-3:N-3:C-4:	C-4:	C(CN[5a]N)(H)3	C(N[5a]C[5a]2)(NC[6a]Ir)(CH3)	H(CCHH)	C(CN[5a]N)(H)3	C(N[5a]C[5a]2)(NC[6a]Ir)(CH3)	H(CCHH)	109.4847	0.037	3	109.4847	0.001	3	109.4723	0.001	7	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N[6]-3:C-3:C-4:	C-4:	C(CN[6]C)(H)3	C(N[6]C[6]2)(CN[4]C)(CH3)	H(CCHH)	C(CN[6]C)(H)3	C(N[6]C[6]2)(CN[4]C)(CH3)	H(CCHH)	109.4585	0.047	2	109.4585	0.002	2	109.4585	0.002	2	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N[6]-3:N-3:C-4:	C-4:	C(CN[6]N)(H)3	C(N[6]C[6]2)(NAlC)(CH3)	H(CCHH)	C(CN[6]N)(H)3	C(N[6]C[6]2)(NAlC)(CH3)	H(CCHH)	109.4698	0.033	6	109.4698	0.001	6	109.4709	0.001	26	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N[6]-3:N-3:C-4:	C-4:	C(CN[6]N)(H)3	C(N[6]C[6]2)(NReH)(CH3)	H(CCHH)	C(CN[6]N)(H)3	C(N[6]C[6]2)(NReH)(CH3)	H(CCHH)	109.4717	0.032	18	109.4717	0.001	18	109.4709	0.001	26	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	N[6]-3:N-3:C-4:	C-4:	C(CN[6]N)(H)3	C(N[6]C[6]2)(NZnH)(CH3)	H(CCHH)	C(CN[6]N)(H)3	C(N[6]C[6]2)(NZnH)(CH3)	H(CCHH)	109.4675	0.021	2	109.4675	0.000	2	109.4709	0.001	26	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	P-3:C-3:C-4:	C-4:	C(CCP)(H)3	C(PC[6a]2)(CSiZr)(CH3)	H(CCHH)	C(CCP)(H)3	C(PC[6a]2)(CSiZr)(CH3)	H(CCHH)	109.4850	0.028	2	109.4850	0.001	2	109.4850	0.001	2	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:3:4:	4:	C-3:H-1:H-1:H-1:	P[4]-3:C-3:C-4:	C-4:	C(CP[4]C)(H)3	C(P[4]C[4,6a]C[4])(CC[6a]H)(CH3)	H(CCHH)	C(CP[4]C)(H)3	C(P[4]C[4,6a]C[4])(CC[6a]H)(CH3)	H(CCHH)	109.4513	0.016	3	109.4513	0.000	3	109.4513	0.000	3	109.5478	0.604	3912	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Br-1:Br-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(Br)2(H)	C(C[6a]C[6a]2)(CBr2H)(O)	H(CBr2C)	C(CC[6a]O)(Br)2(H)	C(C[6a]C[6a]2)(CBr2H)(O)	H(CBr2C)	113.7885	4.254	4	113.7885	18.100	4	113.7885	18.100	4	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Br-1:Br-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(Br)2(H)	C(NC[6a]H)(CBr2H)(O)	H(CBr2C)	C(CNO)(Br)2(H)	C(NC[6a]H)(CBr2H)(O)	H(CBr2C)	109.5160	0.000	1	109.5160	0.000	1	109.5160	0.000	1	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Br-1:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(Br)(H)2	C(C[5a]C[5a,6a]C[5a])(CBrHH)(O)	H(CBrCH)	C(CC[5a]O)(Br)(H)2	C(C[5a]C[5a,6a]C[5a])(CBrHH)(O)	H(CBrCH)	109.0635	0.015	2	109.0635	0.000	2	109.1586	0.020	8	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Br-1:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(Br)(H)2	C(C[5a]C[5a]N[5a])(CBrHH)(O)	H(CBrCH)	C(CC[5a]O)(Br)(H)2	C(C[5a]C[5a]N[5a])(CBrHH)(O)	H(CBrCH)	109.1903	0.153	6	109.1903	0.023	6	109.1586	0.020	8	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Br-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(Br)(H)2	C(C[6a]C[6a,6a]2)(CBrHH)(O)	H(CBrCH)	C(CC[6a]O)(Br)(H)2	C(C[6a]C[6a,6a]2)(CBrHH)(O)	H(CBrCH)	109.0070	0.000	1	109.0070	0.000	1	109.0895	1.462	28	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Br-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(Br)(H)2	C(C[6a]C[6a,6a]C[6a])(CBrHH)(O)	H(CBrCH)	C(CC[6a]O)(Br)(H)2	C(C[6a]C[6a,6a]C[6a])(CBrHH)(O)	H(CBrCH)	111.3355	5.255	2	111.3355	27.610	2	109.0895	1.462	28	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Br-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(Br)(H)2	C(C[6a]C[6a]2)(CBrHH)(O)	H(CBrCH)	C(CC[6a]O)(Br)(H)2	C(C[6a]C[6a]2)(CBrHH)(O)	H(CBrCH)	108.9131	0.203	25	108.9131	0.041	25	109.0895	1.462	28	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Br-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(Br)(H)2	C(NC[6a]2)(CBrHH)(O)	H(CBrCH)	C(CNO)(Br)(H)2	C(NC[6a]2)(CBrHH)(O)	H(CBrCH)	110.1270	0.038	2	110.1270	0.001	2	109.4620	0.276	6	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Br-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(Br)(H)2	C(NC[6a]H)(CBrHH)(O)	H(CBrCH)	C(CNO)(Br)(H)2	C(NC[6a]H)(CBrHH)(O)	H(CBrCH)	109.1295	0.131	4	109.1295	0.017	4	109.4620	0.276	6	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Br-1:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CN[5a]O)(Br)(H)2	C(N[5a]C[5a,6a]N[5a])(CBrHH)(O)	H(CBrCH)	C(CN[5a]O)(Br)(H)2	C(N[5a]C[5a,6a]N[5a])(CBrHH)(O)	H(CBrCH)	109.2590	0.011	2	109.2590	0.000	2	109.2590	0.000	2	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Br-1:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(Br)(H)2	C(N[6]C[6]2)(CBrHH)(O)	H(CBrCH)	C(CN[6]O)(Br)(H)2	C(N[6]C[6]2)(CBrHH)(O)	H(CBrCH)	109.8210	0.108	4	109.8210	0.012	4	109.8210	0.012	4	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Cl-1:Cl-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(Cl)2(H)	C(C[5a]C[5a,6a]C[5a])(CCl2H)(O)	H(CCl2C)	C(CC[5a]O)(Cl)2(H)	C(C[5a]C[5a,6a]C[5a])(CCl2H)(O)	H(CCl2C)	109.4280	0.000	1	109.4280	0.000	1	109.3430	0.014	2	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Cl-1:Cl-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(Cl)2(H)	C(C[5a]C[5a]N[5a])(CCl2H)(O)	H(CCl2C)	C(CC[5a]O)(Cl)2(H)	C(C[5a]C[5a]N[5a])(CCl2H)(O)	H(CCl2C)	109.2580	0.000	1	109.2580	0.000	1	109.3430	0.014	2	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Cl-1:Cl-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(Cl)2(H)	C(C[6a]C[6a]2)(CCl2H)(O)	H(CCl2C)	C(CC[6a]O)(Cl)2(H)	C(C[6a]C[6a]2)(CCl2H)(O)	H(CCl2C)	109.0220	0.000	1	109.0220	0.000	1	109.0220	0.000	1	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Cl-1:Cl-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(Cl)2(H)	C(NC[6a]C)(CCl2H)(O)	H(CCl2C)	C(CNO)(Cl)2(H)	C(NC[6a]C)(CCl2H)(O)	H(CCl2C)	109.5990	0.352	3	109.5990	0.124	3	110.3311	4.933	10	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Cl-1:Cl-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(Cl)2(H)	C(NC[6a]H)(CCl2H)(O)	H(CCl2C)	C(CNO)(Cl)2(H)	C(NC[6a]H)(CCl2H)(O)	H(CCl2C)	110.6449	2.641	7	110.6449	6.975	7	110.3311	4.933	10	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Cl-1:Cl-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(Cl)2(H)	C(N[5]C[5]2)(CCl2H)(O)	H(CCl2C)	C(CN[5]O)(Cl)2(H)	C(N[5]C[5]2)(CCl2H)(O)	H(CCl2C)	109.3455	0.267	2	109.3455	0.071	2	109.3455	0.071	2	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Cl-1:Cl-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(Cl)2(H)	C(N[6]C[5,6]C[6])(CCl2H)(O)	H(CCl2C)	C(CN[6]O)(Cl)2(H)	C(N[6]C[5,6]C[6])(CCl2H)(O)	H(CCl2C)	109.7455	0.211	2	109.7455	0.045	2	109.4085	0.713	11	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Cl-1:Cl-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(Cl)2(H)	C(N[6]C[6,6a]C[6])(CCl2H)(O)	H(CCl2C)	C(CN[6]O)(Cl)2(H)	C(N[6]C[6,6a]C[6])(CCl2H)(O)	H(CCl2C)	108.7850	0.000	1	108.7850	0.000	1	109.4085	0.713	11	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Cl-1:Cl-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(Cl)2(H)	C(N[6]C[6]2)(CCl2H)(O)	H(CCl2C)	C(CN[6]O)(Cl)2(H)	C(N[6]C[6]2)(CCl2H)(O)	H(CCl2C)	109.4022	0.961	8	109.4022	0.924	8	109.4085	0.713	11	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Cl-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(Cl)(H)2	C(C[6a]C[5,6a]C[6a])(CClHH)(O)	H(CClCH)	C(CC[6a]O)(Cl)(H)2	C(C[6a]C[5,6a]C[6a])(CClHH)(O)	H(CClCH)	108.8435	0.055	4	108.8435	0.003	4	109.0161	0.195	28	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Cl-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(Cl)(H)2	C(C[6a]C[6a]2)(CClHH)(O)	H(CClCH)	C(CC[6a]O)(Cl)(H)2	C(C[6a]C[6a]2)(CClHH)(O)	H(CClCH)	109.0449	0.472	24	109.0449	0.223	24	109.0161	0.195	28	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Cl-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(Cl)(H)2	C(NC[3x6]H)(CClHH)(O)	H(CClCH)	C(CNO)(Cl)(H)2	C(NC[3x6]H)(CClHH)(O)	H(CClCH)	109.0080	0.048	2	109.0080	0.002	2	109.1755	0.301	111	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Cl-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(Cl)(H)2	C(NC[5a]C)(CClHH)(O)	H(CClCH)	C(CNO)(Cl)(H)2	C(NC[5a]C)(CClHH)(O)	H(CClCH)	109.4290	0.152	3	109.4290	0.023	3	109.1755	0.301	111	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Cl-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(Cl)(H)2	C(NC[5a]H)(CClHH)(O)	H(CClCH)	C(CNO)(Cl)(H)2	C(NC[5a]H)(CClHH)(O)	H(CClCH)	109.2566	0.515	16	109.2566	0.265	16	109.1755	0.301	111	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Cl-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(Cl)(H)2	C(NC[6]2)(CClHH)(O)	H(CClCH)	C(CNO)(Cl)(H)2	C(NC[6]2)(CClHH)(O)	H(CClCH)	109.6090	0.025	2	109.6090	0.001	2	109.1755	0.301	111	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Cl-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(Cl)(H)2	C(NC[6]C)(CClHH)(O)	H(CClCH)	C(CNO)(Cl)(H)2	C(NC[6]C)(CClHH)(O)	H(CClCH)	109.5110	0.038	2	109.5110	0.001	2	109.1755	0.301	111	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Cl-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(Cl)(H)2	C(NC[6]H)(CClHH)(O)	H(CClCH)	C(CNO)(Cl)(H)2	C(NC[6]H)(CClHH)(O)	H(CClCH)	109.4463	0.687	4	109.4463	0.472	4	109.1755	0.301	111	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Cl-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(Cl)(H)2	C(NC[6a]2)(CClHH)(O)	H(CClCH)	C(CNO)(Cl)(H)2	C(NC[6a]2)(CClHH)(O)	H(CClCH)	109.4880	0.000	1	109.4880	0.000	1	109.1755	0.301	111	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Cl-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(Cl)(H)2	C(NC[6a]C)(CClHH)(O)	H(CClCH)	C(CNO)(Cl)(H)2	C(NC[6a]C)(CClHH)(O)	H(CClCH)	109.2178	0.169	13	109.2178	0.028	13	109.1755	0.301	111	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Cl-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(Cl)(H)2	C(NC[6a]H)(CClHH)(O)	H(CClCH)	C(CNO)(Cl)(H)2	C(NC[6a]H)(CClHH)(O)	H(CClCH)	109.0990	0.618	68	109.0990	0.382	68	109.1755	0.301	111	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Cl-1:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(Cl)(H)2	C(N[5]C[5]2)(CClHH)(O)	H(CClCH)	C(CN[5]O)(Cl)(H)2	C(N[5]C[5]2)(CClHH)(O)	H(CClCH)	109.3720	0.006	2	109.3720	0.000	2	109.3720	0.000	2	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Cl-1:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CN[5a]O)(Cl)(H)2	C(N[5a]C[5a,6a]N[5a])(CClHH)(O)	H(CClCH)	C(CN[5a]O)(Cl)(H)2	C(N[5a]C[5a,6a]N[5a])(CClHH)(O)	H(CClCH)	109.3370	0.006	2	109.3370	0.000	2	109.3370	0.000	2	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Cl-1:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(Cl)(H)2	C(N[6]C[6,6a]C[6,6])(CClHH)(O)	H(CClCH)	C(CN[6]O)(Cl)(H)2	C(N[6]C[6,6a]C[6,6])(CClHH)(O)	H(CClCH)	111.1605	4.717	2	111.1605	22.251	2	109.6622	1.087	56	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Cl-1:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(Cl)(H)2	C(N[6]C[6]2)(CClHH)(O)	H(CClCH)	C(CN[6]O)(Cl)(H)2	C(N[6]C[6]2)(CClHH)(O)	H(CClCH)	109.6024	0.803	52	109.6024	0.645	52	109.6622	1.087	56	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:Cl-1:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(Cl)(H)2	C(N[6]C[6]N[6])(CClHH)(O)	H(CClCH)	C(CN[6]O)(Cl)(H)2	C(N[6]C[6]N[6])(CClHH)(O)	H(CClCH)	109.7185	0.015	2	109.7185	0.000	2	109.6622	1.087	56	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:F-1:F-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(F)2(H)	C(CC[6a]2)(CFFH)(H)	H(CCFF)	C(CCH)(F)2(H)	C(CC[6a]2)(CFFH)(H)	H(CCFF)	110.7190	0.000	1	110.7190	0.000	1	110.7190	0.000	1	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:F-1:F-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(F)2(H)	C(NC[6a]H)(CFFH)(O)	H(CCFF)	C(CNO)(F)2(H)	C(NC[6a]H)(CFFH)(O)	H(CCFF)	113.1890	2.279	3	113.1890	5.193	3	113.1890	5.193	3	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:F-1:F-1:H-1:	N[5a]-3:C-4:F-1:	C-4:	C(CN[5a]F)(F)2(H)	C(N[5a]C[5a]N[5a])(CFFH)(F)	H(CCFF)	C(CN[5a]F)(F)2(H)	C(N[5a]C[5a]N[5a])(CFFH)(F)	H(CCFF)	112.6530	0.000	1	112.6530	0.000	1	112.6530	0.000	1	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:F-1:H-1:H-1:	C-3:C-4:I-1:	C-4:	C(CCI)(F)(H)2	C(CC[6a]P)(CFHH)(I)	H(CCFH)	C(CCI)(F)(H)2	C(CC[6a]P)(CFHH)(I)	H(CCFH)	109.3158	0.311	10	109.3158	0.097	10	109.3173	0.079	12	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:F-1:H-1:H-1:	C-3:C-4:I-1:	C-4:	C(CCI)(F)(H)2	C(CC[6a]P[6])(CFHH)(I)	H(CCFH)	C(CCI)(F)(H)2	C(CC[6a]P[6])(CFHH)(I)	H(CCFH)	109.3250	0.035	2	109.3250	0.001	2	109.3173	0.079	12	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:F-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(F)(H)2	C(NC[6a]H)(CFHH)(O)	H(CCFH)	C(CNO)(F)(H)2	C(NC[6a]H)(CFHH)(O)	H(CCFH)	109.1138	0.161	4	109.1138	0.026	4	109.1138	0.026	4	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:F-1:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(F)(H)2	C(N[5]C[5,6a]C[5])(CFHH)(O)	H(CCFH)	C(CN[5]O)(F)(H)2	C(N[5]C[5,6a]C[5])(CFHH)(O)	H(CCFH)	110.1010	0.022	3	110.1010	0.000	3	110.1010	0.000	3	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:Cl-1:	C-4:	C(CClC)(H)3	C(CClO)(CH3)(Cl)	H(CCHH)	C(CClC)(H)3	C(CClO)(CH3)(Cl)	H(CCHH)	109.4773	0.057	3	109.4773	0.003	3	109.4773	0.003	3	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:F-1:	C-4:	C(CCF)(H)3	C(CC[6a]2)(CH3)(F)	H(CCHH)	C(CCF)(H)3	C(CC[6a]2)(CH3)(F)	H(CCHH)	109.4343	0.023	3	109.4343	0.001	3	109.4432	0.001	6	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:F-1:	C-4:	C(CCF)(H)3	C(CC[6a]O)(CH3)(F)	H(CCHH)	C(CCF)(H)3	C(CC[6a]O)(CH3)(F)	H(CCHH)	109.4520	0.031	3	109.4520	0.001	3	109.4432	0.001	6	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CB[5,5]C)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CB[5,5]C)(CH3)(H)	H(CCHH)	110.5752	2.266	12	110.5752	5.136	12	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CB[5,5]H)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CB[5,5]H)(CH3)(H)	H(CCHH)	109.4920	0.037	3	109.4920	0.001	3	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[3]H)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[3]H)(CH3)(H)	H(CCHH)	109.4757	0.028	3	109.4757	0.001	3	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[3]O)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[3]O)(CH3)(H)	H(CCHH)	109.4480	0.030	5	109.4480	0.001	5	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[3x3,4,3x5,14x6]H)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[3x3,4,3x5,14x6]H)(CH3)(H)	H(CCHH)	111.8070	2.314	3	111.8070	5.355	3	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[4]H)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[4]H)(CH3)(H)	H(CCHH)	109.4586	0.034	8	109.4586	0.001	8	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[5,5]H)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[5,5]H)(CH3)(H)	H(CCHH)	109.4703	0.096	6	109.4703	0.009	6	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[5,6]H)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[5,6]H)(CH3)(H)	H(CCHH)	109.4970	0.023	3	109.4970	0.001	3	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[5]C)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[5]C)(CH3)(H)	H(CCHH)	109.4539	0.026	8	109.4539	0.001	8	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[5]H)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[5]H)(CH3)(H)	H(CCHH)	109.6560	0.989	34	109.6560	0.979	34	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[5]N)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[5]N)(CH3)(H)	H(CCHH)	109.4724	0.013	5	109.4724	0.000	5	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[5a]C)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[5a]C)(CH3)(H)	H(CCHH)	109.4766	0.044	5	109.4766	0.002	5	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[5a]Cl)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[5a]Cl)(CH3)(H)	H(CCHH)	109.4330	0.032	3	109.4330	0.001	3	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[5a]H)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[5a]H)(CH3)(H)	H(CCHH)	109.4790	0.032	8	109.4790	0.001	8	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[6,6]H)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[6,6]H)(CH3)(H)	H(CCHH)	109.4862	0.024	6	109.4862	0.001	6	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[6]C)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[6]C)(CH3)(H)	H(CCHH)	109.4636	0.037	15	109.4636	0.001	15	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[6]H)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[6]H)(CH3)(H)	H(CCHH)	110.1083	1.407	44	110.1083	1.981	44	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[6a]2)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[6a]2)(CH3)(H)	H(CCHH)	109.4858	0.023	9	109.4858	0.001	9	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[6a]C)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[6a]C)(CH3)(H)	H(CCHH)	109.6083	0.365	19	109.6083	0.133	19	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[6a]C[5])(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[6a]C[5])(CH3)(H)	H(CCHH)	109.4670	0.021	9	109.4670	0.000	9	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[6a]H)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[6a]H)(CH3)(H)	H(CCHH)	109.4750	0.029	33	109.4750	0.001	33	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[6a]N)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[6a]N)(CH3)(H)	H(CCHH)	109.4838	0.030	20	109.4838	0.001	20	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[6a]N[6a])(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[6a]N[6a])(CH3)(H)	H(CCHH)	109.4487	0.044	3	109.4487	0.002	3	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[6a]O)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[6a]O)(CH3)(H)	H(CCHH)	110.9228	1.457	5	110.9228	2.122	5	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[6a]Sn)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[6a]Sn)(CH3)(H)	H(CCHH)	109.3950	0.039	3	109.3950	0.002	3	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CClN)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CClN)(CH3)(H)	H(CCHH)	109.5113	0.027	3	109.5113	0.001	3	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CIrC)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CIrC)(CH3)(H)	H(CCHH)	109.4457	1.027	3	109.4457	1.054	3	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CIrH)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CIrH)(CH3)(H)	H(CCHH)	109.4693	0.028	3	109.4693	0.001	3	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CN[5a]H)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CN[5a]H)(CH3)(H)	H(CCHH)	109.5583	0.047	3	109.5583	0.002	3	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CPdC)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CPdC)(CH3)(H)	H(CCHH)	109.4800	0.008	2	109.4800	0.000	2	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CRhC)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CRhC)(CH3)(H)	H(CCHH)	109.4823	0.023	6	109.4823	0.001	6	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CSiC)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CSiC)(CH3)(H)	H(CCHH)	109.4595	0.006	2	109.4595	0.000	2	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)3	C(CSnC)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CSnC)(CH3)(H)	H(CCHH)	109.4350	0.044	3	109.4350	0.002	3	109.6887	0.827	297	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:I-1:	C-4:	C(CCI)(H)3	C(CC[6a]C)(CH3)(I)	H(CCHH)	C(CCI)(H)3	C(CC[6a]C)(CH3)(I)	H(CCHH)	109.4910	0.037	3	109.4910	0.001	3	109.4910	0.001	3	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CCO)(H)3	C(CBrC)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CBrC)(CH3)(O)	H(CCHH)	109.4679	0.046	7	109.4679	0.002	7	109.5015	0.274	213	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[5]C)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[5]C)(CH3)(O)	H(CCHH)	109.4633	0.031	33	109.4633	0.001	33	109.5015	0.274	213	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[5]H)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[5]H)(CH3)(O)	H(CCHH)	109.4473	0.032	15	109.4473	0.001	15	109.5015	0.274	213	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[5]S)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[5]S)(CH3)(O)	H(CCHH)	109.4573	0.019	3	109.4573	0.000	3	109.5015	0.274	213	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[5a]C)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[5a]C)(CH3)(O)	H(CCHH)	109.4794	0.073	5	109.4794	0.005	5	109.5015	0.274	213	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[5a]C[5])(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[5a]C[5])(CH3)(O)	H(CCHH)	109.4940	0.020	3	109.4940	0.000	3	109.5015	0.274	213	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[6]C)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[6]C)(CH3)(O)	H(CCHH)	109.4680	0.047	51	109.4680	0.002	51	109.5015	0.274	213	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[6]H)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[6]H)(CH3)(O)	H(CCHH)	109.4636	0.031	12	109.4636	0.001	12	109.5015	0.274	213	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[6a]C)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[6a]C)(CH3)(O)	H(CCHH)	109.6563	1.190	41	109.6563	1.416	41	109.5015	0.274	213	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[6a]C[5])(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[6a]C[5])(CH3)(O)	H(CCHH)	109.4611	0.040	8	109.4611	0.002	8	109.5015	0.274	213	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[6a]O)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[6a]O)(CH3)(O)	H(CCHH)	109.4460	0.018	3	109.4460	0.000	3	109.5015	0.274	213	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CCO)(H)3	C(CClN)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CClN)(CH3)(O)	H(CCHH)	109.4578	0.030	16	109.4578	0.001	16	109.5015	0.274	213	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CCO)(H)3	C(CN[5a]C)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CN[5a]C)(CH3)(O)	H(CCHH)	109.4744	0.030	5	109.4744	0.001	5	109.5015	0.274	213	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CCO)(H)3	C(CN[6]N)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CN[6]N)(CH3)(O)	H(CCHH)	109.4755	0.011	2	109.4755	0.000	2	109.5015	0.274	213	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CCO)(H)3	C(CS[5]C)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CS[5]C)(CH3)(O)	H(CCHH)	109.4400	0.019	3	109.4400	0.000	3	109.5015	0.274	213	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CCO)(H)3	C(CSi[6]P)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CSi[6]P)(CH3)(O)	H(CCHH)	109.4917	0.059	6	109.4917	0.003	6	109.5015	0.274	213	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:S-1:	C-4:	C(CCS)(H)3	C(CC[5]H)(CH3)(S)	H(CCHH)	C(CCS)(H)3	C(CC[5]H)(CH3)(S)	H(CCHH)	109.4413	0.025	3	109.4413	0.001	3	109.4413	0.001	3	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[3]-3:C-4:H-1:	C-4:	C(CC[3]H)(H)3	C(C[3]C[3]N[3])(CH3)(H)	H(CCHH)	C(CC[3]H)(H)3	C(C[3]C[3]N[3])(CH3)(H)	H(CCHH)	109.4663	0.016	7	109.4663	0.000	7	109.4663	0.000	7	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[4]-3:C-4:H-1:	C-4:	C(CC[4]H)(H)3	C(C[4]C[4,5]C[4])(CH3)(H)	H(CCHH)	C(CC[4]H)(H)3	C(C[4]C[4,5]C[4])(CH3)(H)	H(CCHH)	109.4723	0.036	9	109.4723	0.001	9	109.4723	0.001	9	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5,6]-3:C-4:H-1:	C-4:	C(CC[5,6]H)(H)3	C(C[5,6]C[5,5,6,6]C[5,6])(CH3)(H)	H(CCHH)	C(CC[5,6]H)(H)3	C(C[5,6]C[5,5,6,6]C[5,6])(CH3)(H)	H(CCHH)	109.4760	0.000	1	109.4760	0.000	1	109.4760	0.000	1	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5,6]-3:C-4:O-1:	C-4:	C(CC[5,6]O)(H)3	C(C[5,6]C[5,5,6]C[5,6])(CH3)(O)	H(CCHH)	C(CC[5,6]O)(H)3	C(C[5,6]C[5,5,6]C[5,6])(CH3)(O)	H(CCHH)	109.4863	0.036	3	109.4863	0.001	3	109.4863	0.001	3	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:Cl-1:	C-4:	C(CC[5]Cl)(H)3	C(C[5]C[4,5]C[5])(CH3)(Cl)	H(CCHH)	C(CC[5]Cl)(H)3	C(C[5]C[4,5]C[5])(CH3)(Cl)	H(CCHH)	109.4827	0.044	3	109.4827	0.002	3	109.4710	0.001	7	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:Cl-1:	C-4:	C(CC[5]Cl)(H)3	C(C[5]C[5]2)(CH3)(Cl)	H(CCHH)	C(CC[5]Cl)(H)3	C(C[5]C[5]2)(CH3)(Cl)	H(CCHH)	109.4622	0.020	4	109.4622	0.000	4	109.4710	0.001	7	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(H)3	C(C[5]B[5]P[5])(CH3)(H)	H(CCHH)	C(CC[5]H)(H)3	C(C[5]B[5]P[5])(CH3)(H)	H(CCHH)	109.4766	0.039	11	109.4766	0.002	11	109.7022	2.785	157	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(H)3	C(C[5]C[4,5]C[5])(CH3)(H)	H(CCHH)	C(CC[5]H)(H)3	C(C[5]C[4,5]C[5])(CH3)(H)	H(CCHH)	109.4687	0.012	3	109.4687	0.000	3	109.7022	2.785	157	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(H)3	C(C[5]C[5,5,6]C[5])(CH3)(H)	H(CCHH)	C(CC[5]H)(H)3	C(C[5]C[5,5,6]C[5])(CH3)(H)	H(CCHH)	109.4757	0.037	6	109.4757	0.001	6	109.7022	2.785	157	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(H)3	C(C[5]C[5,5]C[5])(CH3)(H)	H(CCHH)	C(CC[5]H)(H)3	C(C[5]C[5,5]C[5])(CH3)(H)	H(CCHH)	109.4611	0.029	10	109.4611	0.001	10	109.7022	2.785	157	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(H)3	C(C[5]C[5,6,6]C[5])(CH3)(H)	H(CCHH)	C(CC[5]H)(H)3	C(C[5]C[5,6,6]C[5])(CH3)(H)	H(CCHH)	110.2153	0.897	3	110.2153	0.804	3	109.7022	2.785	157	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(H)3	C(C[5]C[5,6]C[5])(CH3)(H)	H(CCHH)	C(CC[5]H)(H)3	C(C[5]C[5,6]C[5])(CH3)(H)	H(CCHH)	109.7604	0.695	34	109.7604	0.483	34	109.7022	2.785	157	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(H)3	C(C[5]C[5,6a]C[5,6])(CH3)(H)	H(CCHH)	C(CC[5]H)(H)3	C(C[5]C[5,6a]C[5,6])(CH3)(H)	H(CCHH)	109.4803	0.041	3	109.4803	0.002	3	109.7022	2.785	157	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(H)3	C(C[5]C[5,6a]C[5])(CH3)(H)	H(CCHH)	C(CC[5]H)(H)3	C(C[5]C[5,6a]C[5])(CH3)(H)	H(CCHH)	109.4688	0.013	5	109.4688	0.000	5	109.7022	2.785	157	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(H)3	C(C[5]C[5,6a]N[5])(CH3)(H)	H(CCHH)	C(CC[5]H)(H)3	C(C[5]C[5,6a]N[5])(CH3)(H)	H(CCHH)	109.4972	0.067	6	109.4972	0.004	6	109.7022	2.785	157	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(H)3	C(C[5]C[5,6a]O[5])(CH3)(H)	H(CCHH)	C(CC[5]H)(H)3	C(C[5]C[5,6a]O[5])(CH3)(H)	H(CCHH)	109.4663	0.017	3	109.4663	0.000	3	109.7022	2.785	157	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(H)3	C(C[5]C[5]2)(CH3)(H)	H(CCHH)	C(CC[5]H)(H)3	C(C[5]C[5]2)(CH3)(H)	H(CCHH)	109.9558	2.889	50	109.9558	8.344	50	109.7022	2.785	157	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(H)3	C(C[5]C[5]N[5])(CH3)(H)	H(CCHH)	C(CC[5]H)(H)3	C(C[5]C[5]N[5])(CH3)(H)	H(CCHH)	109.4547	0.051	7	109.4547	0.003	7	109.7022	2.785	157	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(H)3	C(C[5]C[5]O[5])(CH3)(H)	H(CCHH)	C(CC[5]H)(H)3	C(C[5]C[5]O[5])(CH3)(H)	H(CCHH)	109.4713	0.031	13	109.4713	0.001	13	109.7022	2.785	157	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(H)3	C(C[5]N[5]2)(CH3)(H)	H(CCHH)	C(CC[5]H)(H)3	C(C[5]N[5]2)(CH3)(H)	H(CCHH)	109.4530	0.032	3	109.4530	0.001	3	109.7022	2.785	157	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[4,5]C[5])(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[4,5]C[5])(CH3)(O)	H(CCHH)	109.4615	0.008	2	109.4615	0.000	2	109.4569	0.105	176	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5,5,6]C[5,6])(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5,5,6]C[5,6])(CH3)(O)	H(CCHH)	109.4593	0.017	3	109.4593	0.000	3	109.4569	0.105	176	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5,5,6]C[5])(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5,5,6]C[5])(CH3)(O)	H(CCHH)	109.4784	0.033	8	109.4784	0.001	8	109.4569	0.105	176	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5,5,6]N[5])(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5,5,6]N[5])(CH3)(O)	H(CCHH)	109.4840	0.015	3	109.4840	0.000	3	109.4569	0.105	176	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5,5]C[5])(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5,5]C[5])(CH3)(O)	H(CCHH)	109.4735	0.038	15	109.4735	0.001	15	109.4569	0.105	176	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5])(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5])(CH3)(O)	H(CCHH)	109.4740	0.265	45	109.4740	0.070	45	109.4569	0.105	176	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5,6a]C[5])(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5,6a]C[5])(CH3)(O)	H(CCHH)	109.4490	0.117	6	109.4490	0.014	6	109.4569	0.105	176	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5]2)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5]2)(CH3)(O)	H(CCHH)	109.4678	0.051	55	109.4678	0.003	55	109.4569	0.105	176	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5]N[5])(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5]N[5])(CH3)(O)	H(CCHH)	109.4719	0.632	9	109.4719	0.399	9	109.4569	0.105	176	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5]S[5])(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5]S[5])(CH3)(O)	H(CCHH)	109.3252	0.875	16	109.3252	0.766	16	109.4569	0.105	176	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]N[5,6]N[5])(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]N[5,6]N[5])(CH3)(O)	H(CCHH)	109.4680	0.000	1	109.4680	0.000	1	109.4569	0.105	176	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]N[5]2)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]N[5]2)(CH3)(O)	H(CCHH)	109.4667	0.036	13	109.4667	0.001	13	109.4569	0.105	176	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:H-1:	C-4:	C(CC[5a]H)(H)3	C(C[5a]C[5a,6]C[5a])(CH3)(H)	H(CCHH)	C(CC[5a]H)(H)3	C(C[5a]C[5a,6]C[5a])(CH3)(H)	H(CCHH)	106.8171	9.692	3	106.8171	93.926	3	106.8171	93.926	3	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(H)3	C(C[5a]C[5a,5a]N[5a])(CH3)(O)	H(CCHH)	C(CC[5a]O)(H)3	C(C[5a]C[5a,5a]N[5a])(CH3)(O)	H(CCHH)	109.4866	0.034	5	109.4866	0.001	5	109.5630	1.081	496	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(H)3	C(C[5a]C[5a,6]C[5a])(CH3)(O)	H(CCHH)	C(CC[5a]O)(H)3	C(C[5a]C[5a,6]C[5a])(CH3)(O)	H(CCHH)	109.4757	0.042	9	109.4757	0.002	9	109.5630	1.081	496	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(H)3	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	H(CCHH)	C(CC[5a]O)(H)3	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	H(CCHH)	109.4793	0.243	50	109.4793	0.059	50	109.5630	1.081	496	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(H)3	C(C[5a]C[5a,6a]N[5a])(CH3)(O)	H(CCHH)	C(CC[5a]O)(H)3	C(C[5a]C[5a,6a]N[5a])(CH3)(O)	H(CCHH)	109.4693	0.014	3	109.4693	0.000	3	109.5630	1.081	496	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(H)3	C(C[5a]C[5a]2)(CH3)(O)	H(CCHH)	C(CC[5a]O)(H)3	C(C[5a]C[5a]2)(CH3)(O)	H(CCHH)	109.4792	0.691	234	109.4792	0.478	234	109.5630	1.081	496	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(H)3	C(C[5a]C[5a]N[5a])(CH3)(O)	H(CCHH)	C(CC[5a]O)(H)3	C(C[5a]C[5a]N[5a])(CH3)(O)	H(CCHH)	109.6387	0.986	79	109.6387	0.971	79	109.5630	1.081	496	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(H)3	C(C[5a]C[5a]O[5a])(CH3)(O)	H(CCHH)	C(CC[5a]O)(H)3	C(C[5a]C[5a]O[5a])(CH3)(O)	H(CCHH)	109.5975	2.286	42	109.5975	5.224	42	109.5630	1.081	496	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(H)3	C(C[5a]C[5a]S[5a])(CH3)(O)	H(CCHH)	C(CC[5a]O)(H)3	C(C[5a]C[5a]S[5a])(CH3)(O)	H(CCHH)	109.6355	0.989	53	109.6355	0.978	53	109.5630	1.081	496	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(H)3	C(C[5a]N[5a,6a]C[5a])(CH3)(O)	H(CCHH)	C(CC[5a]O)(H)3	C(C[5a]N[5a,6a]C[5a])(CH3)(O)	H(CCHH)	111.2780	2.594	3	111.2780	6.728	3	109.5630	1.081	496	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(H)3	C(C[5a]N[5a]2)(CH3)(O)	H(CCHH)	C(CC[5a]O)(H)3	C(C[5a]N[5a]2)(CH3)(O)	H(CCHH)	109.4694	0.044	9	109.4694	0.002	9	109.5630	1.081	496	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(H)3	C(C[5a]N[5a]S[5a])(CH3)(O)	H(CCHH)	C(CC[5a]O)(H)3	C(C[5a]N[5a]S[5a])(CH3)(O)	H(CCHH)	110.6369	2.352	9	110.6369	5.533	9	109.5630	1.081	496	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6,6]-3:C-4:H-1:	C-4:	C(CC[6,6]H)(H)3	C(C[6,6]C[3x6]C[6,6])(CH3)(H)	H(CCHH)	C(CC[6,6]H)(H)3	C(C[6,6]C[3x6]C[6,6])(CH3)(H)	H(CCHH)	109.4897	0.027	12	109.4897	0.001	12	109.4781	0.001	32	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6,6]-3:C-4:H-1:	C-4:	C(CC[6,6]H)(H)3	C(C[6,6]C[6,6]2)(CH3)(H)	H(CCHH)	C(CC[6,6]H)(H)3	C(C[6,6]C[6,6]2)(CH3)(H)	H(CCHH)	109.4711	0.035	20	109.4711	0.001	20	109.4781	0.001	32	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6,6]-3:C-4:O-1:	C-4:	C(CC[6,6]O)(H)3	C(C[6,6]C[3x6]C[6,6])(CH3)(O)	H(CCHH)	C(CC[6,6]O)(H)3	C(C[6,6]C[3x6]C[6,6])(CH3)(O)	H(CCHH)	109.4647	0.029	14	109.4647	0.001	14	109.4647	0.001	14	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(CC[6]H)(H)3	C(C[6]C[5,6]C[6])(CH3)(H)	H(CCHH)	C(CC[6]H)(H)3	C(C[6]C[5,6]C[6])(CH3)(H)	H(CCHH)	109.4296	0.102	9	109.4296	0.010	9	109.9660	5.124	101	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(CC[6]H)(H)3	C(C[6]C[5,6]N[6])(CH3)(H)	H(CCHH)	C(CC[6]H)(H)3	C(C[6]C[5,6]N[6])(CH3)(H)	H(CCHH)	109.4890	0.038	2	109.4890	0.001	2	109.9660	5.124	101	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(CC[6]H)(H)3	C(C[6]C[5a,6]C[6,6])(CH3)(H)	H(CCHH)	C(CC[6]H)(H)3	C(C[6]C[5a,6]C[6,6])(CH3)(H)	H(CCHH)	109.4900	0.033	3	109.4900	0.001	3	109.9660	5.124	101	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(CC[6]H)(H)3	C(C[6]C[6,6]C[6])(CH3)(H)	H(CCHH)	C(CC[6]H)(H)3	C(C[6]C[6,6]C[6])(CH3)(H)	H(CCHH)	109.9192	1.607	35	109.9192	2.582	35	109.9660	5.124	101	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(CC[6]H)(H)3	C(C[6]C[6,6a]C[5,6])(CH3)(H)	H(CCHH)	C(CC[6]H)(H)3	C(C[6]C[6,6a]C[5,6])(CH3)(H)	H(CCHH)	109.4750	0.011	3	109.4750	0.000	3	109.9660	5.124	101	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(CC[6]H)(H)3	C(C[6]C[6,6a]C[6])(CH3)(H)	H(CCHH)	C(CC[6]H)(H)3	C(C[6]C[6,6a]C[6])(CH3)(H)	H(CCHH)	109.4736	0.036	5	109.4736	0.001	5	109.9660	5.124	101	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(CC[6]H)(H)3	C(C[6]C[6]2)(CH3)(H)	H(CCHH)	C(CC[6]H)(H)3	C(C[6]C[6]2)(CH3)(H)	H(CCHH)	110.3135	3.214	41	110.3135	10.328	41	109.9660	5.124	101	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(CC[6]H)(H)3	C(C[6]C[6]O[6])(CH3)(H)	H(CCHH)	C(CC[6]H)(H)3	C(C[6]C[6]O[6])(CH3)(H)	H(CCHH)	109.4803	0.034	3	109.4803	0.001	3	109.9660	5.124	101	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[5,6]C[6])(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[5,6]C[6])(CH3)(O)	H(CCHH)	109.4664	0.032	18	109.4664	0.001	18	109.5301	0.718	373	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[5a,6]C[6])(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[5a,6]C[6])(CH3)(O)	H(CCHH)	109.4907	0.045	3	109.4907	0.002	3	109.5301	0.718	373	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6,6]C[6])(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6,6]C[6])(CH3)(O)	H(CCHH)	109.7398	0.876	16	109.7398	0.767	16	109.5301	0.718	373	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6,6]N[6])(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6,6]N[6])(CH3)(O)	H(CCHH)	109.4760	0.034	2	109.4760	0.001	2	109.5301	0.718	373	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6,6a]C[5,6])(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6,6a]C[5,6])(CH3)(O)	H(CCHH)	110.9360	3.551	3	110.9360	12.606	3	109.5301	0.718	373	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6]2)(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6]2)(CH3)(O)	H(CCHH)	109.5168	0.849	307	109.5168	0.720	307	109.5301	0.718	373	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6]N[6])(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6]N[6])(CH3)(O)	H(CCHH)	109.4287	0.448	17	109.4287	0.201	17	109.5301	0.718	373	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6]S[6])(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6]S[6])(CH3)(O)	H(CCHH)	109.4753	0.029	3	109.4753	0.001	3	109.5301	0.718	373	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]N[6]2)(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]N[6]2)(CH3)(O)	H(CCHH)	109.4733	0.018	4	109.4733	0.000	4	109.5301	0.718	373	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:S-1:	C-4:	C(CC[6]S)(H)3	C(C[6]C[6]2)(CH3)(S)	H(CCHH)	C(CC[6]S)(H)3	C(C[6]C[6]2)(CH3)(S)	H(CCHH)	110.6688	2.511	9	110.6688	6.305	9	110.6688	6.305	9	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-1:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CH3)(C)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CH3)(C)	H(CCHH)	109.4517	0.057	3	109.4517	0.003	3	109.4517	0.003	3	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:F-1:	C-4:	C(CC[6a]F)(H)3	C(C[6a]C[6a]2)(CH3)(F)	H(CCHH)	C(CC[6a]F)(H)3	C(C[6a]C[6a]2)(CH3)(F)	H(CCHH)	109.4580	0.050	3	109.4580	0.003	3	109.4580	0.003	3	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:H-1:	C-4:	C(CC[6a]H)(H)3	C(C[6a]C[6a]2)(CH3)(H)	H(CCHH)	C(CC[6a]H)(H)3	C(C[6a]C[6a]2)(CH3)(H)	H(CCHH)	109.4913	0.063	23	109.4913	0.004	23	109.4913	0.004	23	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(H)3	C(C[6a]B[6a,6a]C[6a])(CH3)(O)	H(CCHH)	C(CC[6a]O)(H)3	C(C[6a]B[6a,6a]C[6a])(CH3)(O)	H(CCHH)	109.4655	0.010	4	109.4655	0.000	4	109.5826	1.924	1436	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(H)3	C(C[6a]C[5,6a]C[6a])(CH3)(O)	H(CCHH)	C(CC[6a]O)(H)3	C(C[6a]C[5,6a]C[6a])(CH3)(O)	H(CCHH)	109.7096	0.832	22	109.7096	0.693	22	109.5826	1.924	1436	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(H)3	C(C[6a]C[5a,6a]C[6a])(CH3)(O)	H(CCHH)	C(CC[6a]O)(H)3	C(C[6a]C[5a,6a]C[6a])(CH3)(O)	H(CCHH)	109.4788	0.021	17	109.4788	0.000	17	109.5826	1.924	1436	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(H)3	C(C[6a]C[5a,6a]N[6a])(CH3)(O)	H(CCHH)	C(CC[6a]O)(H)3	C(C[6a]C[5a,6a]N[6a])(CH3)(O)	H(CCHH)	109.4627	0.044	3	109.4627	0.002	3	109.5826	1.924	1436	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(H)3	C(C[6a]C[6,6a]C[6a])(CH3)(O)	H(CCHH)	C(CC[6a]O)(H)3	C(C[6a]C[6,6a]C[6a])(CH3)(O)	H(CCHH)	109.4691	0.032	20	109.4691	0.001	20	109.5826	1.924	1436	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(H)3	C(C[6a]C[6,6a]N[6a])(CH3)(O)	H(CCHH)	C(CC[6a]O)(H)3	C(C[6a]C[6,6a]N[6a])(CH3)(O)	H(CCHH)	109.4420	0.117	2	109.4420	0.014	2	109.5826	1.924	1436	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(H)3	C(C[6a]C[6a,6a]2)(CH3)(O)	H(CCHH)	C(CC[6a]O)(H)3	C(C[6a]C[6a,6a]2)(CH3)(O)	H(CCHH)	109.4696	0.031	19	109.4696	0.001	19	109.5826	1.924	1436	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(H)3	C(C[6a]C[6a,6a]C[5,6a])(CH3)(O)	H(CCHH)	C(CC[6a]O)(H)3	C(C[6a]C[6a,6a]C[5,6a])(CH3)(O)	H(CCHH)	109.9117	0.641	3	109.9117	0.411	3	109.5826	1.924	1436	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(H)3	C(C[6a]C[6a,6a]C[6a])(CH3)(O)	H(CCHH)	C(CC[6a]O)(H)3	C(C[6a]C[6a,6a]C[6a])(CH3)(O)	H(CCHH)	109.6059	0.934	63	109.6059	0.871	63	109.5826	1.924	1436	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(H)3	C(C[6a]C[6a]2)(CH3)(O)	H(CCHH)	C(CC[6a]O)(H)3	C(C[6a]C[6a]2)(CH3)(O)	H(CCHH)	109.5878	1.474	1238	109.5878	2.174	1238	109.5826	1.924	1436	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(H)3	C(C[6a]C[6a]N[6a])(CH3)(O)	H(CCHH)	C(CC[6a]O)(H)3	C(C[6a]C[6a]N[6a])(CH3)(O)	H(CCHH)	109.4840	0.072	42	109.4840	0.005	42	109.5826	1.924	1436	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(H)3	C(C[6a]C[6a]S[6a])(CH3)(O)	H(CCHH)	C(CC[6a]O)(H)3	C(C[6a]C[6a]S[6a])(CH3)(O)	H(CCHH)	109.4790	0.026	3	109.4790	0.001	3	109.5826	1.924	1436	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:H-1:	C-4:	C(CHN)(H)3	C(NB[3x3,3x5,12x6]C)(CH3)(H)	H(CCHH)	C(CHN)(H)3	C(NB[3x3,3x5,12x6]C)(CH3)(H)	H(CCHH)	109.4634	0.051	9	109.4634	0.003	9	109.4711	0.002	33	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:H-1:	C-4:	C(CHN)(H)3	C(NC[6a]C)(CH3)(H)	H(CCHH)	C(CHN)(H)3	C(NC[6a]C)(CH3)(H)	H(CCHH)	109.5183	0.018	3	109.5183	0.000	3	109.4711	0.002	33	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:H-1:	C-4:	C(CHN)(H)3	C(NC[6a]H)(CH3)(H)	H(CCHH)	C(CHN)(H)3	C(NC[6a]H)(CH3)(H)	H(CCHH)	109.4740	0.026	3	109.4740	0.001	3	109.4711	0.002	33	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:H-1:	C-4:	C(CHN)(H)3	C(NCoO)(CH3)(H)	H(CCHH)	C(CHN)(H)3	C(NCoO)(CH3)(H)	H(CCHH)	109.4634	0.043	11	109.4634	0.002	11	109.4711	0.002	33	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:H-1:	C-4:	C(CHN)(H)3	C(NCrC)(CH3)(H)	H(CCHH)	C(CHN)(H)3	C(NCrC)(CH3)(H)	H(CCHH)	109.4855	0.025	2	109.4855	0.001	2	109.4711	0.002	33	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:H-1:	C-4:	C(CHN)(H)3	C(NFe2)(CH3)(H)	H(CCHH)	C(CHN)(H)3	C(NFe2)(CH3)(H)	H(CCHH)	109.4780	0.016	3	109.4780	0.000	3	109.4711	0.002	33	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:H-1:	C-4:	C(CHN)(H)3	C(NPtO)(CH3)(H)	H(CCHH)	C(CHN)(H)3	C(NPtO)(CH3)(H)	H(CCHH)	109.4480	0.025	2	109.4480	0.001	2	109.4711	0.002	33	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NB[5x3,5x5,20x6]H)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NB[5x3,5x5,20x6]H)(CH3)(O)	H(CCHH)	109.4775	0.031	20	109.4775	0.001	20	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[3]H)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[3]H)(CH3)(O)	H(CCHH)	109.4659	0.018	13	109.4659	0.000	13	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[3x6]H)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[3x6]H)(CH3)(O)	H(CCHH)	110.7515	2.139	24	110.7515	4.577	24	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[4,5]H)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[4,5]H)(CH3)(O)	H(CCHH)	109.4867	0.027	3	109.4867	0.001	3	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[4]H)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[4]H)(CH3)(O)	H(CCHH)	109.8471	1.544	48	109.8471	2.383	48	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[5,6]H)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[5,6]H)(CH3)(O)	H(CCHH)	109.4687	0.035	34	109.4687	0.001	34	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[5]2)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[5]2)(CH3)(O)	H(CCHH)	109.4686	0.020	5	109.4686	0.000	5	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[5]H)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[5]H)(CH3)(O)	H(CCHH)	109.7502	0.935	133	109.7502	0.874	133	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[5]O)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[5]O)(CH3)(O)	H(CCHH)	109.4847	0.036	6	109.4847	0.001	6	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[5a]C)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[5a]C)(CH3)(O)	H(CCHH)	109.4710	0.024	8	109.4710	0.001	8	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[5a]C[6a])(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[5a]C[6a])(CH3)(O)	H(CCHH)	109.4649	0.028	8	109.4649	0.001	8	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[5a]H)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[5a]H)(CH3)(O)	H(CCHH)	109.5517	1.588	177	109.5517	2.521	177	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[5a]Pt)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[5a]Pt)(CH3)(O)	H(CCHH)	109.5165	0.114	2	109.5165	0.013	2	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[5a]S)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[5a]S)(CH3)(O)	H(CCHH)	109.4357	0.055	3	109.4357	0.003	3	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[6,6]H)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[6,6]H)(CH3)(O)	H(CCHH)	109.8104	1.025	11	109.8104	1.050	11	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[6]2)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[6]2)(CH3)(O)	H(CCHH)	109.4757	0.029	3	109.4757	0.001	3	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[6]C)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[6]C)(CH3)(O)	H(CCHH)	109.9158	2.849	18	109.9158	8.114	18	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[6]H)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[6]H)(CH3)(O)	H(CCHH)	109.5602	1.533	255	109.5602	2.351	255	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[6]N)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[6]N)(CH3)(O)	H(CCHH)	109.4557	0.038	3	109.4557	0.001	3	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[6a]2)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[6a]2)(CH3)(O)	H(CCHH)	109.3540	0.685	41	109.3540	0.469	41	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[6a]C)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[6a]C)(CH3)(O)	H(CCHH)	109.4862	0.665	155	109.4862	0.443	155	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[6a]C[5])(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[6a]C[5])(CH3)(O)	H(CCHH)	109.4730	0.021	3	109.4730	0.000	3	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[6a]C[6])(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[6a]C[6])(CH3)(O)	H(CCHH)	109.4785	0.146	26	109.4785	0.021	26	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[6a]Cl)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[6a]Cl)(CH3)(O)	H(CCHH)	109.4650	0.010	2	109.4650	0.000	2	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[6a]H)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[6a]H)(CH3)(O)	H(CCHH)	109.5981	0.928	1372	109.5981	0.861	1372	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[6a]Ir)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[6a]Ir)(CH3)(O)	H(CCHH)	109.4837	0.052	3	109.4837	0.003	3	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[6a]N[5])(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[6a]N[5])(CH3)(O)	H(CCHH)	109.4890	0.042	3	109.4890	0.002	3	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[6a]O)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[6a]O)(CH3)(O)	H(CCHH)	110.3553	1.005	12	110.3553	1.010	12	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[6a]Rh)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[6a]Rh)(CH3)(O)	H(CCHH)	109.4673	0.015	3	109.4673	0.000	3	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[6a]S)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[6a]S)(CH3)(O)	H(CCHH)	109.4697	0.030	9	109.4697	0.001	9	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NIrC)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NIrC)(CH3)(O)	H(CCHH)	109.4870	0.069	3	109.4870	0.005	3	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NIrH)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NIrH)(CH3)(O)	H(CCHH)	109.4890	0.050	3	109.4890	0.002	3	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NIrN)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NIrN)(CH3)(O)	H(CCHH)	109.4783	0.042	3	109.4783	0.002	3	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NN[5]C)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NN[5]C)(CH3)(O)	H(CCHH)	109.6839	2.378	10	109.6839	5.657	10	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NN[5a]C)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NN[5a]C)(CH3)(O)	H(CCHH)	109.4853	0.022	3	109.4853	0.000	3	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NN[5a]H)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NN[5a]H)(CH3)(O)	H(CCHH)	109.4592	0.022	5	109.4592	0.000	5	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NN[6]C)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NN[6]C)(CH3)(O)	H(CCHH)	109.4657	0.033	8	109.4657	0.001	8	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NN[6a]C)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NN[6a]C)(CH3)(O)	H(CCHH)	109.4593	0.050	6	109.4593	0.002	6	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NNiH)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NNiH)(CH3)(O)	H(CCHH)	109.4627	0.034	3	109.4627	0.001	3	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NPtH)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NPtH)(CH3)(O)	H(CCHH)	109.5262	0.124	19	109.5262	0.015	19	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NRhO)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NRhO)(CH3)(O)	H(CCHH)	109.4546	0.017	5	109.4546	0.000	5	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NRuH)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NRuH)(CH3)(O)	H(CCHH)	110.9233	2.888	3	110.9233	8.339	3	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)3	C(NSiH)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NSiH)(CH3)(O)	H(CCHH)	109.4770	0.082	3	109.4770	0.007	3	109.6022	1.183	2477	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:S-1:	C-4:	C(CNS)(H)3	C(NC[5]H)(CH3)(S)	H(CCHH)	C(CNS)(H)3	C(NC[5]H)(CH3)(S)	H(CCHH)	109.4615	0.023	2	109.4615	0.001	2	109.4651	0.002	16	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:S-1:	C-4:	C(CNS)(H)3	C(NC[6a]H)(CH3)(S)	H(CCHH)	C(CNS)(H)3	C(NC[6a]H)(CH3)(S)	H(CCHH)	109.4656	0.050	14	109.4656	0.003	14	109.4651	0.002	16	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5,5]-3:C-4:O-1:	C-4:	C(CN[5,5]O)(H)3	C(N[5,5]C[4,5,5]C[5,5])(CH3)(O)	H(CCHH)	C(CN[5,5]O)(H)3	C(N[5,5]C[4,5,5]C[5,5])(CH3)(O)	H(CCHH)	109.4487	0.034	3	109.4487	0.001	3	109.4568	0.001	5	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5,5]-3:C-4:O-1:	C-4:	C(CN[5,5]O)(H)3	C(N[5,5]C[5,5,6]2)(CH3)(O)	H(CCHH)	C(CN[5,5]O)(H)3	C(N[5,5]C[5,5,6]2)(CH3)(O)	H(CCHH)	109.4690	0.031	2	109.4690	0.001	2	109.4568	0.001	5	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:H-1:	C-4:	C(CN[5]H)(H)3	C(N[5]C[5,6a]C[5])(CH3)(H)	H(CCHH)	C(CN[5]H)(H)3	C(N[5]C[5,6a]C[5])(CH3)(H)	H(CCHH)	109.4970	0.023	3	109.4970	0.001	3	109.4970	0.001	3	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(H)3	C(N[5]C[4,5,6]C[5,6a])(CH3)(O)	H(CCHH)	C(CN[5]O)(H)3	C(N[5]C[4,5,6]C[5,6a])(CH3)(O)	H(CCHH)	109.4965	0.013	2	109.4965	0.000	2	109.5725	0.702	733	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(H)3	C(N[5]C[5,5,6,6]C[5,6a])(CH3)(O)	H(CCHH)	C(CN[5]O)(H)3	C(N[5]C[5,5,6,6]C[5,6a])(CH3)(O)	H(CCHH)	109.4547	0.073	3	109.4547	0.005	3	109.5725	0.702	733	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(H)3	C(N[5]C[5,5,6]C[5,6a])(CH3)(O)	H(CCHH)	C(CN[5]O)(H)3	C(N[5]C[5,5,6]C[5,6a])(CH3)(O)	H(CCHH)	109.4663	0.022	3	109.4663	0.000	3	109.5725	0.702	733	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(H)3	C(N[5]C[5,5]C[5])(CH3)(O)	H(CCHH)	C(CN[5]O)(H)3	C(N[5]C[5,5]C[5])(CH3)(O)	H(CCHH)	109.6733	0.897	31	109.6733	0.805	31	109.5725	0.702	733	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(H)3	C(N[5]C[5,6]C[5])(CH3)(O)	H(CCHH)	C(CN[5]O)(H)3	C(N[5]C[5,6]C[5])(CH3)(O)	H(CCHH)	109.4778	0.039	13	109.4778	0.002	13	109.5725	0.702	733	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(H)3	C(N[5]C[5,6]N[5])(CH3)(O)	H(CCHH)	C(CN[5]O)(H)3	C(N[5]C[5,6]N[5])(CH3)(O)	H(CCHH)	109.4677	0.031	20	109.4677	0.001	20	109.5725	0.702	733	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(H)3	C(N[5]C[5,6a]C[4,5])(CH3)(O)	H(CCHH)	C(CN[5]O)(H)3	C(N[5]C[5,6a]C[4,5])(CH3)(O)	H(CCHH)	109.4697	0.039	12	109.4697	0.002	12	109.5725	0.702	733	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(H)3	C(N[5]C[5,6a]C[5,5])(CH3)(O)	H(CCHH)	C(CN[5]O)(H)3	C(N[5]C[5,6a]C[5,5])(CH3)(O)	H(CCHH)	109.4662	0.046	21	109.4662	0.002	21	109.5725	0.702	733	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(H)3	C(N[5]C[5,6a]C[5,6])(CH3)(O)	H(CCHH)	C(CN[5]O)(H)3	C(N[5]C[5,6a]C[5,6])(CH3)(O)	H(CCHH)	109.4663	0.035	18	109.4663	0.001	18	109.5725	0.702	733	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(H)3	C(N[5]C[5,6a]C[5])(CH3)(O)	H(CCHH)	C(CN[5]O)(H)3	C(N[5]C[5,6a]C[5])(CH3)(O)	H(CCHH)	109.4749	0.337	212	109.4749	0.114	212	109.5725	0.702	733	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(H)3	C(N[5]C[5]2)(CH3)(O)	H(CCHH)	C(CN[5]O)(H)3	C(N[5]C[5]2)(CH3)(O)	H(CCHH)	109.7746	1.387	167	109.7746	1.923	167	109.5725	0.702	733	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(H)3	C(N[5]C[5]N[5])(CH3)(O)	H(CCHH)	C(CN[5]O)(H)3	C(N[5]C[5]N[5])(CH3)(O)	H(CCHH)	109.5460	0.779	225	109.5460	0.608	225	109.5725	0.702	733	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(H)3	C(N[5]Se[5]C[5])(CH3)(O)	H(CCHH)	C(CN[5]O)(H)3	C(N[5]Se[5]C[5])(CH3)(O)	H(CCHH)	109.4470	0.050	3	109.4470	0.003	3	109.5725	0.702	733	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(H)3	C(N[5]Si[5,6]N[5])(CH3)(O)	H(CCHH)	C(CN[5]O)(H)3	C(N[5]Si[5,6]N[5])(CH3)(O)	H(CCHH)	109.4763	0.026	3	109.4763	0.001	3	109.5725	0.702	733	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:S-1:	C-4:	C(CN[5]S)(H)3	C(N[5]C[5]2)(CH3)(S)	H(CCHH)	C(CN[5]S)(H)3	C(N[5]C[5]2)(CH3)(S)	H(CCHH)	109.4735	0.031	21	109.4735	0.001	21	109.4735	0.001	21	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:Se-1:	C-4:	C(CN[5]Se)(H)3	C(N[5]C[5]2)(CH3)(Se)	H(CCHH)	C(CN[5]Se)(H)3	C(N[5]C[5]2)(CH3)(Se)	H(CCHH)	109.4970	0.154	6	109.4970	0.024	6	109.4970	0.024	6	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CN[5a]O)(H)3	C(N[5a]C[5,5a]N[5a])(CH3)(O)	H(CCHH)	C(CN[5a]O)(H)3	C(N[5a]C[5,5a]N[5a])(CH3)(O)	H(CCHH)	109.4965	0.046	6	109.4965	0.002	6	109.5496	0.598	161	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CN[5a]O)(H)3	C(N[5a]C[5a,5a]2)(CH3)(O)	H(CCHH)	C(CN[5a]O)(H)3	C(N[5a]C[5a,5a]2)(CH3)(O)	H(CCHH)	109.4364	0.036	5	109.4364	0.001	5	109.5496	0.598	161	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CN[5a]O)(H)3	C(N[5a]C[5a,5a]C[5a,6a])(CH3)(O)	H(CCHH)	C(CN[5a]O)(H)3	C(N[5a]C[5a,5a]C[5a,6a])(CH3)(O)	H(CCHH)	109.4527	0.049	3	109.4527	0.002	3	109.5496	0.598	161	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CN[5a]O)(H)3	C(N[5a]C[5a,6a]2)(CH3)(O)	H(CCHH)	C(CN[5a]O)(H)3	C(N[5a]C[5a,6a]2)(CH3)(O)	H(CCHH)	109.4880	0.044	3	109.4880	0.002	3	109.5496	0.598	161	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CN[5a]O)(H)3	C(N[5a]C[5a,6a]B[5a])(CH3)(O)	H(CCHH)	C(CN[5a]O)(H)3	C(N[5a]C[5a,6a]B[5a])(CH3)(O)	H(CCHH)	109.4786	0.038	9	109.4786	0.001	9	109.5496	0.598	161	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CN[5a]O)(H)3	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	H(CCHH)	C(CN[5a]O)(H)3	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	H(CCHH)	109.4744	0.035	8	109.4744	0.001	8	109.5496	0.598	161	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CN[5a]O)(H)3	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	H(CCHH)	C(CN[5a]O)(H)3	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	H(CCHH)	109.4890	0.409	42	109.4890	0.168	42	109.5496	0.598	161	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CN[5a]O)(H)3	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	H(CCHH)	C(CN[5a]O)(H)3	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	H(CCHH)	109.6090	0.778	21	109.6090	0.605	21	109.5496	0.598	161	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CN[5a]O)(H)3	C(N[5a]C[5a]2)(CH3)(O)	H(CCHH)	C(CN[5a]O)(H)3	C(N[5a]C[5a]2)(CH3)(O)	H(CCHH)	109.6908	0.898	20	109.6908	0.807	20	109.5496	0.598	161	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CN[5a]O)(H)3	C(N[5a]C[5a]N[5a])(CH3)(O)	H(CCHH)	C(CN[5a]O)(H)3	C(N[5a]C[5a]N[5a])(CH3)(O)	H(CCHH)	109.5807	1.229	41	109.5807	1.509	41	109.5496	0.598	161	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CN[5a]O)(H)3	C(N[5a]N[5a]2)(CH3)(O)	H(CCHH)	C(CN[5a]O)(H)3	C(N[5a]N[5a]2)(CH3)(O)	H(CCHH)	109.4803	0.029	3	109.4803	0.001	3	109.5496	0.598	161	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[6,6]-3:C-4:O-1:	C-4:	C(CN[6,6]O)(H)3	C(N[6,6]C[6,6,6a]C[4,6,6])(CH3)(O)	H(CCHH)	C(CN[6,6]O)(H)3	C(N[6,6]C[6,6,6a]C[4,6,6])(CH3)(O)	H(CCHH)	109.4617	0.028	3	109.4617	0.001	3	109.4617	0.001	3	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[6]-3:C-4:H-1:	C-4:	C(CN[6]H)(H)3	C(N[6]C[6,6a]2)(CH3)(H)	H(CCHH)	C(CN[6]H)(H)3	C(N[6]C[6,6a]2)(CH3)(H)	H(CCHH)	109.4135	0.087	2	109.4135	0.008	2	109.4622	0.008	5	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[6]-3:C-4:H-1:	C-4:	C(CN[6]H)(H)3	C(N[6]C[6]2)(CH3)(H)	H(CCHH)	C(CN[6]H)(H)3	C(N[6]C[6]2)(CH3)(H)	H(CCHH)	109.4947	0.090	3	109.4947	0.008	3	109.4622	0.008	5	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(H)3	C(N[6]C[4,6]C[6])(CH3)(O)	H(CCHH)	C(CN[6]O)(H)3	C(N[6]C[4,6]C[6])(CH3)(O)	H(CCHH)	109.4738	0.052	12	109.4738	0.003	12	109.5710	0.876	328	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(H)3	C(N[6]C[5,5,6]C[6])(CH3)(O)	H(CCHH)	C(CN[6]O)(H)3	C(N[6]C[5,5,6]C[6])(CH3)(O)	H(CCHH)	109.4638	0.045	6	109.4638	0.002	6	109.5710	0.876	328	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(H)3	C(N[6]C[5,6,6]C[6])(CH3)(O)	H(CCHH)	C(CN[6]O)(H)3	C(N[6]C[5,6,6]C[6])(CH3)(O)	H(CCHH)	109.4745	0.006	4	109.4745	0.000	4	109.5710	0.876	328	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(H)3	C(N[6]C[5,6]C[6])(CH3)(O)	H(CCHH)	C(CN[6]O)(H)3	C(N[6]C[5,6]C[6])(CH3)(O)	H(CCHH)	109.4581	0.035	9	109.4581	0.001	9	109.5710	0.876	328	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(H)3	C(N[6]C[6,6]C[6])(CH3)(O)	H(CCHH)	C(CN[6]O)(H)3	C(N[6]C[6,6]C[6])(CH3)(O)	H(CCHH)	109.1713	1.651	18	109.1713	2.725	18	109.5710	0.876	328	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(H)3	C(N[6]C[6,6a]2)(CH3)(O)	H(CCHH)	C(CN[6]O)(H)3	C(N[6]C[6,6a]2)(CH3)(O)	H(CCHH)	109.4857	0.009	6	109.4857	0.000	6	109.5710	0.876	328	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(H)3	C(N[6]C[6,6a]C[6,6])(CH3)(O)	H(CCHH)	C(CN[6]O)(H)3	C(N[6]C[6,6a]C[6,6])(CH3)(O)	H(CCHH)	109.5116	0.182	5	109.5116	0.033	5	109.5710	0.876	328	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(H)3	C(N[6]C[6,6a]C[6])(CH3)(O)	H(CCHH)	C(CN[6]O)(H)3	C(N[6]C[6,6a]C[6])(CH3)(O)	H(CCHH)	109.4636	0.029	27	109.4636	0.001	27	109.5710	0.876	328	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(H)3	C(N[6]C[6]2)(CH3)(O)	H(CCHH)	C(CN[6]O)(H)3	C(N[6]C[6]2)(CH3)(O)	H(CCHH)	109.6413	1.018	217	109.6413	1.037	217	109.5710	0.876	328	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(H)3	C(N[6]C[6]N[6])(CH3)(O)	H(CCHH)	C(CN[6]O)(H)3	C(N[6]C[6]N[6])(CH3)(O)	H(CCHH)	109.5491	0.787	19	109.5491	0.620	19	109.5710	0.876	328	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(H)3	C(N[6]C[6]O[6])(CH3)(O)	H(CCHH)	C(CN[6]O)(H)3	C(N[6]C[6]O[6])(CH3)(O)	H(CCHH)	109.4217	0.134	3	109.4217	0.018	3	109.5710	0.876	328	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(H)3	C(N[6]N[6]2)(CH3)(O)	H(CCHH)	C(CN[6]O)(H)3	C(N[6]N[6]2)(CH3)(O)	H(CCHH)	109.4320	0.030	2	109.4320	0.001	2	109.5710	0.876	328	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:H-1:	C-4:	C(CHO)(H)3	C(OLiC)(CH3)(H)	H(CCHH)	C(CHO)(H)3	C(OLiC)(CH3)(H)	H(CCHH)	109.5662	0.280	8	109.5662	0.078	8	109.5662	0.078	8	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:O-1:	C-4:	C(COO)(H)3	C(OCo2)(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OCo2)(CH3)(O)	H(CCHH)	109.4640	0.060	3	109.4640	0.004	3	109.6391	0.871	34	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:O-1:	C-4:	C(COO)(H)3	C(OFeC)(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OFeC)(CH3)(O)	H(CCHH)	109.4145	0.021	2	109.4145	0.000	2	109.6391	0.871	34	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:O-1:	C-4:	C(COO)(H)3	C(OMn2)(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OMn2)(CH3)(O)	H(CCHH)	111.4280	3.013	3	111.4280	9.079	3	109.6391	0.871	34	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:O-1:	C-4:	C(COO)(H)3	C(OMnNi)(CH3)(O)	H(CCHH)	C(COO)(H)3	C(OMnNi)(CH3)(O)	H(CCHH)	109.4713	0.029	6	109.4713	0.001	6	109.6391	0.871	34	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:O-1:	C-4:	C(COO)(H)3	C(ONi2)(CH3)(O)	H(CCHH)	C(COO)(H)3	C(ONi2)(CH3)(O)	H(CCHH)	109.4698	0.046	20	109.4698	0.002	20	109.6391	0.871	34	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	S-3:C-4:H-1:	C-4:	C(CHS)(H)3	C(SCo2)(CH3)(H)	H(CCHH)	C(CHS)(H)3	C(SCo2)(CH3)(H)	H(CCHH)	109.4697	0.025	3	109.4697	0.001	3	109.4852	0.001	5	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	S-3:C-4:H-1:	C-4:	C(CHS)(H)3	C(SRuC)(CH3)(H)	H(CCHH)	C(CHS)(H)3	C(SRuC)(CH3)(H)	H(CCHH)	109.5085	0.015	2	109.5085	0.000	2	109.4852	0.001	5	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	S-3:C-4:O-1:	C-4:	C(COS)(H)3	C(SCu2)(CH3)(O)	H(CCHH)	C(COS)(H)3	C(SCu2)(CH3)(O)	H(CCHH)	109.4885	0.077	2	109.4885	0.006	2	109.4885	0.006	2	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:H-1:	Se-3:C-4:O-1:	C-4:	C(CSeO)(H)3	C(SeCu2)(CH3)(O)	H(CCHH)	C(CSeO)(H)3	C(SeCu2)(CH3)(O)	H(CCHH)	109.4895	0.070	4	109.4895	0.005	4	109.4895	0.005	4	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:I-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)2(I)	C(CC[5]H)(CHHI)(H)	H(CCHI)	C(CCH)(H)2(I)	C(CC[5]H)(CHHI)(H)	H(CCHI)	109.7330	0.024	2	109.7330	0.001	2	109.7330	0.001	2	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:I-1:	C-3:C-4:I-1:	C-4:	C(CCI)(H)2(I)	C(CC[6a]P)(CHHI)(I)	H(CCHI)	C(CCI)(H)2(I)	C(CC[6a]P)(CHHI)(I)	H(CCHI)	109.0073	0.050	3	109.0073	0.003	3	109.0073	0.003	3	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:I-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(H)2(I)	C(C[5]C[5,5]C[5])(CHHI)(H)	H(CCHI)	C(CC[5]H)(H)2(I)	C(C[5]C[5,5]C[5])(CHHI)(H)	H(CCHI)	108.9390	0.000	1	108.9390	0.000	1	108.9390	0.000	1	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:I-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)2(I)	C(NC[5]H)(CHHI)(O)	H(CCHI)	C(CNO)(H)2(I)	C(NC[5]H)(CHHI)(O)	H(CCHI)	110.1665	0.030	2	110.1665	0.001	2	108.5714	9.042	16	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:I-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)2(I)	C(NC[6]2)(CHHI)(O)	H(CCHI)	C(CNO)(H)2(I)	C(NC[6]2)(CHHI)(O)	H(CCHI)	109.5860	0.023	2	109.5860	0.001	2	108.5714	9.042	16	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:I-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)2(I)	C(NC[6]H)(CHHI)(O)	H(CCHI)	C(CNO)(H)2(I)	C(NC[6]H)(CHHI)(O)	H(CCHI)	110.3265	0.063	2	110.3265	0.004	2	108.5714	9.042	16	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:I-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)2(I)	C(NC[6a]C)(CHHI)(O)	H(CCHI)	C(CNO)(H)2(I)	C(NC[6a]C)(CHHI)(O)	H(CCHI)	109.3770	0.534	8	109.3770	0.285	8	108.5714	9.042	16	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:I-1:	N-3:C-4:O-1:	C-4:	C(CNO)(H)2(I)	C(NC[6a]H)(CHHI)(O)	H(CCHI)	C(CNO)(H)2(I)	C(NC[6a]H)(CHHI)(O)	H(CCHI)	100.9845	0.103	2	100.9845	0.011	2	108.5714	9.042	16	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:I-1:	N[6,6]-3:C-4:O-1:	C-4:	C(CN[6,6]O)(H)2(I)	C(N[6,6]C[3x6]2)(CHHI)(O)	H(CCHI)	C(CN[6,6]O)(H)2(I)	C(N[6,6]C[3x6]2)(CHHI)(O)	H(CCHI)	108.8930	0.037	2	108.8930	0.001	2	108.8930	0.001	2	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:O-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)2(O)	C(CC[5]H)(CHHO)(H)	H(CCHO)	C(CCH)(H)2(O)	C(CC[5]H)(CHHO)(H)	H(CCHO)	112.3055	4.958	2	112.3055	24.577	2	110.3402	7.237	6	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:1:	4:	C-3:H-1:H-1:O-1:	C-3:C-4:H-1:	C-4:	C(CCH)(H)2(O)	C(CC[6a]C)(CHHO)(H)	H(CCHO)	C(CCH)(H)2(O)	C(CC[6a]C)(CHHO)(H)	H(CCHO)	109.3575	0.080	4	109.3575	0.006	4	110.3402	7.237	6	109.5791	1.272	7554	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:Br-1:H-1:H-1:	C-3:C-4:C-2:	C-4:	C(CCC)(Br)(H)2	C(CC[6a]H)(CBrHH)(CN)	H(CBrCH)	C(CCC)(Br)(H)2	C(CC[6a]H)(CBrHH)(CN)	H(CBrCH)	109.2745	0.013	2	109.2745	0.000	2	109.2745	0.000	2	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:Cl-1:H-1:H-1:	C[5a]-3:C-4:O-2:	C-4:	C(CC[5a]O)(Cl)(H)2	C(C[5a]C[5a]2)(CClHH)(ORu)	H(CClCH)	C(CC[5a]O)(Cl)(H)2	C(C[5a]C[5a]2)(CClHH)(ORu)	H(CClCH)	108.8215	0.015	2	108.8215	0.000	2	108.8215	0.000	2	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:Cl-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(Cl)(H)2	C(C[6a]C[6a]2)(CClHH)(NO)	H(CClCH)	C(CC[6a]N)(Cl)(H)2	C(C[6a]C[6a]2)(CClHH)(NO)	H(CClCH)	109.6745	0.058	4	109.6745	0.003	4	109.6745	0.003	4	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:F-1:F-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(F)2(H)	C(C[6a]C[6a]2)(CFFH)(NS)	H(CCFF)	C(CC[6a]N)(F)2(H)	C(C[6a]C[6a]2)(CFFH)(NS)	H(CCFF)	110.4320	0.000	1	110.4320	0.000	1	110.4320	0.000	1	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:F-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(F)(H)2	C(C[6a]C[6a]2)(CFHH)(NC)	H(CCFH)	C(CC[6a]N)(F)(H)2	C(C[6a]C[6a]2)(CFHH)(NC)	H(CCFH)	109.4535	0.043	2	109.4535	0.002	2	110.9737	4.312	4	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:F-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(F)(H)2	C(C[6a]C[6a]2)(CFHH)(NN)	H(CCFH)	C(CC[6a]N)(F)(H)2	C(C[6a]C[6a]2)(CFHH)(NN)	H(CCFH)	112.4940	1.921	2	112.4940	3.688	2	110.9737	4.312	4	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-2:	C-4:	C(CCC)(H)3	C(CC[6a]C)(CH3)(CC)	H(CCHH)	C(CCC)(H)3	C(CC[6a]C)(CH3)(CC)	H(CCHH)	109.4563	0.013	3	109.4563	0.000	3	109.4673	0.001	20	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-2:	C-4:	C(CCC)(H)3	C(CC[6a]I)(CH3)(CN)	H(CCHH)	C(CCC)(H)3	C(CC[6a]I)(CH3)(CN)	H(CCHH)	109.4687	0.011	3	109.4687	0.000	3	109.4673	0.001	20	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-2:	C-4:	C(CCC)(H)3	C(CC[6a]N[5a])(CH3)(CN)	H(CCHH)	C(CCC)(H)3	C(CC[6a]N[5a])(CH3)(CN)	H(CCHH)	109.4760	0.027	6	109.4760	0.001	6	109.4673	0.001	20	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-2:	C-4:	C(CCC)(H)3	C(CC[6a]S)(CH3)(CN)	H(CCHH)	C(CCC)(H)3	C(CC[6a]S)(CH3)(CN)	H(CCHH)	109.4710	0.001	2	109.4710	0.000	2	109.4673	0.001	20	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-2:	C-4:	C(CCC)(H)3	C(CSiC)(CH3)(CW)	H(CCHH)	C(CCC)(H)3	C(CSiC)(CH3)(CW)	H(CCHH)	109.4623	0.034	6	109.4623	0.001	6	109.4673	0.001	20	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:N-2:	C-4:	C(CCN)(H)3	C(CC[5]H)(CH3)(NCu)	H(CCHH)	C(CCN)(H)3	C(CC[5]H)(CH3)(NCu)	H(CCHH)	109.4693	0.032	11	109.4693	0.001	11	109.2835	0.737	40	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:N-2:	C-4:	C(CCN)(H)3	C(CC[5a]O)(CH3)(NO)	H(CCHH)	C(CCN)(H)3	C(CC[5a]O)(CH3)(NO)	H(CCHH)	109.4600	0.031	3	109.4600	0.001	3	109.2835	0.737	40	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:N-2:	C-4:	C(CCN)(H)3	C(CC[6a]N)(CH3)(NO)	H(CCHH)	C(CCN)(H)3	C(CC[6a]N)(CH3)(NO)	H(CCHH)	109.4616	0.047	9	109.4616	0.002	9	109.2835	0.737	40	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:N-2:	C-4:	C(CCN)(H)3	C(CC[6a]O)(CH3)(NO)	H(CCHH)	C(CCN)(H)3	C(CC[6a]O)(CH3)(NO)	H(CCHH)	109.4784	0.011	5	109.4784	0.000	5	109.2835	0.737	40	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:N-2:	C-4:	C(CCN)(H)3	C(CClC)(CH3)(NN)	H(CCHH)	C(CCN)(H)3	C(CClC)(CH3)(NN)	H(CCHH)	106.9987	2.425	3	106.9987	5.881	3	109.2835	0.737	40	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:N-2:	C-4:	C(CCN)(H)3	C(CClN)(CH3)(NN)	H(CCHH)	C(CCN)(H)3	C(CClN)(CH3)(NN)	H(CCHH)	109.4945	0.046	4	109.4945	0.002	4	109.2835	0.737	40	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:N-2:	C-4:	C(CCN)(H)3	C(CN[5]C)(CH3)(NC)	H(CCHH)	C(CCN)(H)3	C(CN[5]C)(CH3)(NC)	H(CCHH)	109.4427	0.033	3	109.4427	0.001	3	109.2835	0.737	40	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:N-2:	C-4:	C(CCN)(H)3	C(CN[5]O)(CH3)(NN)	H(CCHH)	C(CCN)(H)3	C(CN[5]O)(CH3)(NN)	H(CCHH)	109.4760	0.031	2	109.4760	0.001	2	109.2835	0.737	40	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCO)(H)3	C(CC[5a]C)(CH3)(OH)	H(CCHH)	C(CCO)(H)3	C(CC[5a]C)(CH3)(OH)	H(CCHH)	109.4919	0.030	8	109.4919	0.001	8	109.6051	1.073	196	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCO)(H)3	C(CC[6]C)(CH3)(OBe)	H(CCHH)	C(CCO)(H)3	C(CC[6]C)(CH3)(OBe)	H(CCHH)	109.4433	0.614	4	109.4433	0.377	4	109.6051	1.073	196	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCO)(H)3	C(CC[6]C)(CH3)(OH)	H(CCHH)	C(CCO)(H)3	C(CC[6]C)(CH3)(OH)	H(CCHH)	109.4589	0.063	23	109.4589	0.004	23	109.6051	1.073	196	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCO)(H)3	C(CC[6]C)(CH3)(OIr)	H(CCHH)	C(CCO)(H)3	C(CC[6]C)(CH3)(OIr)	H(CCHH)	109.4779	0.131	15	109.4779	0.017	15	109.6051	1.073	196	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCO)(H)3	C(CC[6]C)(CH3)(ONi)	H(CCHH)	C(CCO)(H)3	C(CC[6]C)(CH3)(ONi)	H(CCHH)	112.4448	3.101	6	112.4448	9.619	6	109.6051	1.073	196	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCO)(H)3	C(CC[6]H)(CH3)(OAl)	H(CCHH)	C(CCO)(H)3	C(CC[6]H)(CH3)(OAl)	H(CCHH)	109.4553	0.015	3	109.4553	0.000	3	109.6051	1.073	196	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCO)(H)3	C(CC[6]H)(CH3)(OPd)	H(CCHH)	C(CCO)(H)3	C(CC[6]H)(CH3)(OPd)	H(CCHH)	109.4340	0.045	3	109.4340	0.002	3	109.6051	1.073	196	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCO)(H)3	C(CC[6a]C)(CH3)(OAl)	H(CCHH)	C(CCO)(H)3	C(CC[6a]C)(CH3)(OAl)	H(CCHH)	109.4667	0.029	9	109.4667	0.001	9	109.6051	1.073	196	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCO)(H)3	C(CC[6a]C)(CH3)(OBe)	H(CCHH)	C(CCO)(H)3	C(CC[6a]C)(CH3)(OBe)	H(CCHH)	109.4737	0.532	6	109.4737	0.283	6	109.6051	1.073	196	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCO)(H)3	C(CC[6a]C)(CH3)(OCu)	H(CCHH)	C(CCO)(H)3	C(CC[6a]C)(CH3)(OCu)	H(CCHH)	109.4542	0.050	26	109.4542	0.003	26	109.6051	1.073	196	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCO)(H)3	C(CC[6a]C)(CH3)(OFe)	H(CCHH)	C(CCO)(H)3	C(CC[6a]C)(CH3)(OFe)	H(CCHH)	109.4702	0.039	21	109.4702	0.002	21	109.6051	1.073	196	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCO)(H)3	C(CC[6a]C)(CH3)(OH)	H(CCHH)	C(CCO)(H)3	C(CC[6a]C)(CH3)(OH)	H(CCHH)	109.7088	1.068	27	109.7088	1.142	27	109.6051	1.073	196	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCO)(H)3	C(CC[6a]C)(CH3)(OIr)	H(CCHH)	C(CCO)(H)3	C(CC[6a]C)(CH3)(OIr)	H(CCHH)	109.4517	0.068	7	109.4517	0.005	7	109.6051	1.073	196	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCO)(H)3	C(CC[6a]C)(CH3)(ONi)	H(CCHH)	C(CCO)(H)3	C(CC[6a]C)(CH3)(ONi)	H(CCHH)	110.1775	3.847	6	110.1775	14.802	6	109.6051	1.073	196	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCO)(H)3	C(CC[6a]C)(CH3)(OPt)	H(CCHH)	C(CCO)(H)3	C(CC[6a]C)(CH3)(OPt)	H(CCHH)	109.4370	0.063	5	109.4370	0.004	5	109.6051	1.073	196	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCO)(H)3	C(CC[6a]C)(CH3)(ORh)	H(CCHH)	C(CCO)(H)3	C(CC[6a]C)(CH3)(ORh)	H(CCHH)	109.4752	0.030	5	109.4752	0.001	5	109.6051	1.073	196	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCO)(H)3	C(CC[6a]O)(CH3)(ONi)	H(CCHH)	C(CCO)(H)3	C(CC[6a]O)(CH3)(ONi)	H(CCHH)	109.4317	0.054	3	109.4317	0.003	3	109.6051	1.073	196	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCO)(H)3	C(CClC)(CH3)(OAl)	H(CCHH)	C(CCO)(H)3	C(CClC)(CH3)(OAl)	H(CCHH)	109.4612	0.043	6	109.4612	0.002	6	109.6051	1.073	196	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCO)(H)3	C(CClC)(CH3)(OFe)	H(CCHH)	C(CCO)(H)3	C(CClC)(CH3)(OFe)	H(CCHH)	109.4575	0.036	8	109.4575	0.001	8	109.6051	1.073	196	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCO)(H)3	C(CClC)(CH3)(ONi)	H(CCHH)	C(CCO)(H)3	C(CClC)(CH3)(ONi)	H(CCHH)	109.4620	0.105	2	109.4620	0.011	2	109.6051	1.073	196	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCO)(H)3	C(CIrC)(CH3)(OH)	H(CCHH)	C(CCO)(H)3	C(CIrC)(CH3)(OH)	H(CCHH)	109.1807	0.118	3	109.1807	0.014	3	109.6051	1.073	196	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:S-2:	C-4:	C(CCS)(H)3	C(CC[5a]H)(CH3)(SC)	H(CCHH)	C(CCS)(H)3	C(CC[5a]H)(CH3)(SC)	H(CCHH)	110.4387	1.589	16	110.4387	2.525	16	110.4387	2.525	16	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:Se-2:	C-4:	C(CSeC)(H)3	C(CC[5a]H)(CH3)(SeC)	H(CCHH)	C(CSeC)(H)3	C(CC[5a]H)(CH3)(SeC)	H(CCHH)	109.4715	0.019	4	109.4715	0.000	4	109.4715	0.000	4	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-2:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5,6a]Si[5])(CH3)(CC)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5,6a]Si[5])(CH3)(CC)	H(CCHH)	109.4655	0.011	2	109.4655	0.000	2	109.4680	0.000	7	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-2:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]2)(CH3)(CN)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]2)(CH3)(CN)	H(CCHH)	109.4690	0.026	5	109.4690	0.001	5	109.4680	0.000	7	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:N-2:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5,6]C[5])(CH3)(NO)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5,6]C[5])(CH3)(NO)	H(CCHH)	109.4330	0.053	3	109.4330	0.003	3	109.3757	7.041	12	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:N-2:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]2)(CH3)(NN)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]2)(CH3)(NN)	H(CCHH)	109.4910	0.026	6	109.4910	0.001	6	109.3757	7.041	12	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:N-2:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]N[5])(CH3)(NO)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]N[5])(CH3)(NO)	H(CCHH)	109.0877	6.209	3	109.0877	38.549	3	109.3757	7.041	12	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:O-2:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5])(CH3)(OC)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5])(CH3)(OC)	H(CCHH)	110.5297	1.614	9	110.5297	2.603	9	109.7461	0.841	50	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:O-2:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5])(CH3)(OH)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5])(CH3)(OH)	H(CCHH)	109.4760	0.039	6	109.4760	0.002	6	109.7461	0.841	50	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:O-2:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5,6a]2)(CH3)(OC)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5,6a]2)(CH3)(OC)	H(CCHH)	109.4620	0.024	2	109.4620	0.001	2	109.7461	0.841	50	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:O-2:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5]2)(CH3)(OAl)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5]2)(CH3)(OAl)	H(CCHH)	109.4570	0.026	8	109.4570	0.001	8	109.7461	0.841	50	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:O-2:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5]2)(CH3)(OH)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5]2)(CH3)(OH)	H(CCHH)	109.4711	0.038	14	109.4711	0.001	14	109.7461	0.841	50	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:O-2:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5]2)(CH3)(OP)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5]2)(CH3)(OP)	H(CCHH)	110.9263	1.953	3	110.9263	3.814	3	109.7461	0.841	50	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:O-2:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5]2)(CH3)(OS)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5]2)(CH3)(OS)	H(CCHH)	109.4630	0.183	3	109.4630	0.033	3	109.7461	0.841	50	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:O-2:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5]N[5])(CH3)(OCu)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5]N[5])(CH3)(OCu)	H(CCHH)	109.4674	0.042	5	109.4674	0.002	5	109.7461	0.841	50	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:N-2:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a,6a]C[5a])(CH3)(NN)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a,6a]C[5a])(CH3)(NN)	H(CCHH)	109.4728	0.028	10	109.4728	0.001	10	109.6113	0.352	159	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:N-2:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a,6a]C[5a])(CH3)(NO)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a,6a]C[5a])(CH3)(NO)	H(CCHH)	109.4683	0.032	3	109.4683	0.001	3	109.6113	0.352	159	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:N-2:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a]2)(CH3)(NC)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a]2)(CH3)(NC)	H(CCHH)	109.4665	0.025	2	109.4665	0.001	2	109.6113	0.352	159	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:N-2:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a]2)(CH3)(NN)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a]2)(CH3)(NN)	H(CCHH)	109.4748	0.031	8	109.4748	0.001	8	109.6113	0.352	159	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:N-2:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a]N[5a])(CH3)(NN)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a]N[5a])(CH3)(NN)	H(CCHH)	109.4833	0.041	6	109.4833	0.002	6	109.6113	0.352	159	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:N-2:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a]N[5a])(CH3)(NO)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a]N[5a])(CH3)(NO)	H(CCHH)	109.4630	0.018	5	109.4630	0.000	5	109.6113	0.352	159	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:N-2:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a]O[5a])(CH3)(NN)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a]O[5a])(CH3)(NN)	H(CCHH)	109.6500	0.853	13	109.6500	0.727	13	109.6113	0.352	159	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:N-2:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a]O[5a])(CH3)(NO)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a]O[5a])(CH3)(NO)	H(CCHH)	109.4748	0.037	22	109.4748	0.001	22	109.6113	0.352	159	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:N-2:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a]S[5a])(CH3)(NC)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a]S[5a])(CH3)(NC)	H(CCHH)	109.4795	0.011	2	109.4795	0.000	2	109.6113	0.352	159	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:N-2:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a]S[5a])(CH3)(NN)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a]S[5a])(CH3)(NN)	H(CCHH)	109.7872	0.836	63	109.7872	0.698	63	109.6113	0.352	159	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:N-2:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a]S[5a])(CH3)(NO)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a]S[5a])(CH3)(NO)	H(CCHH)	109.4600	0.020	2	109.4600	0.000	2	109.6113	0.352	159	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:N-2:	C-4:	C(CC[5a]N)(H)3	C(C[5a]N[5a]2)(CH3)(NN)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]N[5a]2)(CH3)(NN)	H(CCHH)	109.4710	0.037	16	109.4710	0.001	16	109.6113	0.352	159	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:N-2:	C-4:	C(CC[5a]N)(H)3	C(C[5a]N[5a]S[5a])(CH3)(NN)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]N[5a]S[5a])(CH3)(NN)	H(CCHH)	109.4583	0.030	7	109.4583	0.001	7	109.6113	0.352	159	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:O-2:	C-4:	C(CC[5a]O)(H)3	C(C[5a]C[5a]2)(CH3)(OCo)	H(CCHH)	C(CC[5a]O)(H)3	C(C[5a]C[5a]2)(CH3)(OCo)	H(CCHH)	109.4700	0.040	2	109.4700	0.002	2	109.4832	0.649	34	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:O-2:	C-4:	C(CC[5a]O)(H)3	C(C[5a]C[5a]2)(CH3)(OIr)	H(CCHH)	C(CC[5a]O)(H)3	C(C[5a]C[5a]2)(CH3)(OIr)	H(CCHH)	109.9507	0.509	3	109.9507	0.259	3	109.4832	0.649	34	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:O-2:	C-4:	C(CC[5a]O)(H)3	C(C[5a]C[5a]2)(CH3)(ONi)	H(CCHH)	C(CC[5a]O)(H)3	C(C[5a]C[5a]2)(CH3)(ONi)	H(CCHH)	109.4970	0.026	3	109.4970	0.001	3	109.4832	0.649	34	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:O-2:	C-4:	C(CC[5a]O)(H)3	C(C[5a]C[5a]2)(CH3)(ORh)	H(CCHH)	C(CC[5a]O)(H)3	C(C[5a]C[5a]2)(CH3)(ORh)	H(CCHH)	109.0713	3.137	3	109.0713	9.844	3	109.4832	0.649	34	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:O-2:	C-4:	C(CC[5a]O)(H)3	C(C[5a]C[5a]2)(CH3)(ORu)	H(CCHH)	C(CC[5a]O)(H)3	C(C[5a]C[5a]2)(CH3)(ORu)	H(CCHH)	109.4597	0.032	3	109.4597	0.001	3	109.4832	0.649	34	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:O-2:	C-4:	C(CC[5a]O)(H)3	C(C[5a]C[5a]N[5a])(CH3)(ORe)	H(CCHH)	C(CC[5a]O)(H)3	C(C[5a]C[5a]N[5a])(CH3)(ORe)	H(CCHH)	109.4573	0.028	3	109.4573	0.001	3	109.4832	0.649	34	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:O-2:	C-4:	C(CC[5a]O)(H)3	C(C[5a]C[5a]N[5a])(CH3)(ORh)	H(CCHH)	C(CC[5a]O)(H)3	C(C[5a]C[5a]N[5a])(CH3)(ORh)	H(CCHH)	109.4812	0.043	17	109.4812	0.002	17	109.4832	0.649	34	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6,6]-3:C-4:O-2:	C-4:	C(CC[6,6]O)(H)3	C(C[6,6]C[3x6]O[6,6])(CH3)(OC)	H(CCHH)	C(CC[6,6]O)(H)3	C(C[6,6]C[3x6]O[6,6])(CH3)(OC)	H(CCHH)	109.4687	0.024	3	109.4687	0.001	3	109.4687	0.001	3	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:C-2:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]S[6])(CH3)(CN)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]S[6])(CH3)(CN)	H(CCHH)	109.4830	0.007	2	109.4830	0.000	2	109.4830	0.000	2	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:N-2:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]2)(CH3)(NC)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]2)(CH3)(NC)	H(CCHH)	112.2597	2.283	3	112.2597	5.213	3	109.6046	1.797	70	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:N-2:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]2)(CH3)(NN)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]2)(CH3)(NN)	H(CCHH)	109.4747	0.031	11	109.4747	0.001	11	109.6046	1.797	70	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:N-2:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]2)(CH3)(NS)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]2)(CH3)(NS)	H(CCHH)	106.7597	0.366	3	106.7597	0.134	3	109.6046	1.797	70	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:N-2:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(CH3)(NN)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(CH3)(NN)	H(CCHH)	109.6778	1.250	44	109.6778	1.564	44	109.6046	1.797	70	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:N-2:	C-4:	C(CC[6]N)(H)3	C(C[6]N[5,6]C[6])(CH3)(NN)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]N[5,6]C[6])(CH3)(NN)	H(CCHH)	109.4686	0.034	9	109.4686	0.001	9	109.6046	1.797	70	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:O-2:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6]2)(CH3)(OH)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6]2)(CH3)(OH)	H(CCHH)	109.4727	0.020	7	109.4727	0.000	7	109.4618	0.003	40	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:O-2:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6]2)(CH3)(OIr)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6]2)(CH3)(OIr)	H(CCHH)	109.4443	0.166	3	109.4443	0.028	3	109.4618	0.003	40	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:O-2:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6]2)(CH3)(OPd)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6]2)(CH3)(OPd)	H(CCHH)	109.4755	0.065	6	109.4755	0.004	6	109.4618	0.003	40	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:O-2:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6]N[6])(CH3)(OCo)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6]N[6])(CH3)(OCo)	H(CCHH)	109.4652	0.035	5	109.4652	0.001	5	109.4618	0.003	40	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:O-2:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6]N[6])(CH3)(OCu)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6]N[6])(CH3)(OCu)	H(CCHH)	109.4563	0.018	3	109.4563	0.000	3	109.4618	0.003	40	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:O-2:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6]N[6])(CH3)(OFe)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6]N[6])(CH3)(OFe)	H(CCHH)	109.4607	0.070	3	109.4607	0.005	3	109.4618	0.003	40	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:O-2:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6]N[6])(CH3)(OH)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6]N[6])(CH3)(OH)	H(CCHH)	109.4685	0.008	2	109.4685	0.000	2	109.4618	0.003	40	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:O-2:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6]N[6])(CH3)(OPd)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6]N[6])(CH3)(OPd)	H(CCHH)	109.4623	0.058	6	109.4623	0.003	6	109.4618	0.003	40	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:O-2:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6]N[6])(CH3)(ORu)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6]N[6])(CH3)(ORu)	H(CCHH)	109.4380	0.030	5	109.4380	0.001	5	109.4618	0.003	40	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-2:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CH3)(CC)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CH3)(CC)	H(CCHH)	109.4534	0.029	8	109.4534	0.001	8	109.4549	0.002	17	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-2:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CH3)(CRu)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CH3)(CRu)	H(CCHH)	109.4562	0.061	9	109.4562	0.004	9	109.4549	0.002	17	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[5,6a]C[6a])(CH3)(NN)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[5,6a]C[6a])(CH3)(NN)	H(CCHH)	109.4613	0.042	3	109.4613	0.002	3	109.5886	0.593	1107	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[5,6a]C[6a])(CH3)(NS)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[5,6a]C[6a])(CH3)(NS)	H(CCHH)	109.4742	0.059	9	109.4742	0.004	9	109.5886	0.593	1107	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a,6a]C[6a])(CH3)(NN)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a,6a]C[6a])(CH3)(NN)	H(CCHH)	109.4926	0.046	7	109.4926	0.002	7	109.5886	0.593	1107	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(CH3)(NC)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(CH3)(NC)	H(CCHH)	109.9169	1.610	68	109.9169	2.591	68	109.5886	0.593	1107	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(CH3)(NN)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(CH3)(NN)	H(CCHH)	109.5843	0.781	702	109.5843	0.609	702	109.5886	0.593	1107	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(CH3)(NO)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(CH3)(NO)	H(CCHH)	109.6114	0.534	122	109.6114	0.285	122	109.5886	0.593	1107	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(CH3)(NPd)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(CH3)(NPd)	H(CCHH)	109.4823	0.038	3	109.4823	0.001	3	109.5886	0.593	1107	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(CH3)(NRh)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(CH3)(NRh)	H(CCHH)	109.4333	0.034	6	109.4333	0.001	6	109.5886	0.593	1107	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(CH3)(NS)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(CH3)(NS)	H(CCHH)	109.4530	0.639	9	109.4530	0.408	9	109.5886	0.593	1107	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]N[6a])(CH3)(NC)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]N[6a])(CH3)(NC)	H(CCHH)	109.4660	0.037	24	109.4660	0.001	24	109.5886	0.593	1107	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]N[6a])(CH3)(NN)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]N[6a])(CH3)(NN)	H(CCHH)	109.4780	0.170	151	109.4780	0.029	151	109.5886	0.593	1107	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]N[6a])(CH3)(NO)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]N[6a])(CH3)(NO)	H(CCHH)	110.3023	0.790	3	110.3023	0.624	3	109.5886	0.593	1107	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-2:	C-4:	C(CC[6a]O)(H)3	C(C[6a]C[6a,6a]C[6a])(CH3)(OH)	H(CCHH)	C(CC[6a]O)(H)3	C(C[6a]C[6a,6a]C[6a])(CH3)(OH)	H(CCHH)	109.4746	0.034	5	109.4746	0.001	5	109.5594	0.271	80	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-2:	C-4:	C(CC[6a]O)(H)3	C(C[6a]C[6a,6a]C[6a])(CH3)(OMg)	H(CCHH)	C(CC[6a]O)(H)3	C(C[6a]C[6a,6a]C[6a])(CH3)(OMg)	H(CCHH)	109.4613	0.028	3	109.4613	0.001	3	109.5594	0.271	80	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-2:	C-4:	C(CC[6a]O)(H)3	C(C[6a]C[6a]2)(CH3)(OAl)	H(CCHH)	C(CC[6a]O)(H)3	C(C[6a]C[6a]2)(CH3)(OAl)	H(CCHH)	109.4435	0.061	4	109.4435	0.004	4	109.5594	0.271	80	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-2:	C-4:	C(CC[6a]O)(H)3	C(C[6a]C[6a]2)(CH3)(OCo)	H(CCHH)	C(CC[6a]O)(H)3	C(C[6a]C[6a]2)(CH3)(OCo)	H(CCHH)	109.4993	0.044	3	109.4993	0.002	3	109.5594	0.271	80	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-2:	C-4:	C(CC[6a]O)(H)3	C(C[6a]C[6a]2)(CH3)(OCu)	H(CCHH)	C(CC[6a]O)(H)3	C(C[6a]C[6a]2)(CH3)(OCu)	H(CCHH)	109.4460	0.182	14	109.4460	0.033	14	109.5594	0.271	80	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-2:	C-4:	C(CC[6a]O)(H)3	C(C[6a]C[6a]2)(CH3)(OFe)	H(CCHH)	C(CC[6a]O)(H)3	C(C[6a]C[6a]2)(CH3)(OFe)	H(CCHH)	109.4747	0.032	9	109.4747	0.001	9	109.5594	0.271	80	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-2:	C-4:	C(CC[6a]O)(H)3	C(C[6a]C[6a]2)(CH3)(OH)	H(CCHH)	C(CC[6a]O)(H)3	C(C[6a]C[6a]2)(CH3)(OH)	H(CCHH)	109.4680	0.035	2	109.4680	0.001	2	109.5594	0.271	80	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-2:	C-4:	C(CC[6a]O)(H)3	C(C[6a]C[6a]2)(CH3)(OIr)	H(CCHH)	C(CC[6a]O)(H)3	C(C[6a]C[6a]2)(CH3)(OIr)	H(CCHH)	109.4792	0.027	9	109.4792	0.001	9	109.5594	0.271	80	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-2:	C-4:	C(CC[6a]O)(H)3	C(C[6a]C[6a]2)(CH3)(OMn)	H(CCHH)	C(CC[6a]O)(H)3	C(C[6a]C[6a]2)(CH3)(OMn)	H(CCHH)	110.1953	1.343	10	110.1953	1.805	10	109.5594	0.271	80	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-2:	C-4:	C(CC[6a]O)(H)3	C(C[6a]C[6a]2)(CH3)(OOs)	H(CCHH)	C(CC[6a]O)(H)3	C(C[6a]C[6a]2)(CH3)(OOs)	H(CCHH)	109.4480	0.007	2	109.4480	0.000	2	109.5594	0.271	80	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-2:	C-4:	C(CC[6a]O)(H)3	C(C[6a]C[6a]2)(CH3)(OPd)	H(CCHH)	C(CC[6a]O)(H)3	C(C[6a]C[6a]2)(CH3)(OPd)	H(CCHH)	109.4878	0.031	8	109.4878	0.001	8	109.5594	0.271	80	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-2:	C-4:	C(CC[6a]O)(H)3	C(C[6a]C[6a]2)(CH3)(ORe)	H(CCHH)	C(CC[6a]O)(H)3	C(C[6a]C[6a]2)(CH3)(ORe)	H(CCHH)	109.4540	0.052	3	109.4540	0.003	3	109.5594	0.271	80	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-2:	C-4:	C(CC[6a]O)(H)3	C(C[6a]C[6a]2)(CH3)(ORu)	H(CCHH)	C(CC[6a]O)(H)3	C(C[6a]C[6a]2)(CH3)(ORu)	H(CCHH)	109.4808	0.046	8	109.4808	0.002	8	109.5594	0.271	80	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-2:	C-4:	C(CCN)(H)3	C(NC[6a]Ir)(CH3)(CC)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Ir)(CH3)(CC)	H(CCHH)	109.4800	0.090	17	109.4800	0.008	17	109.4800	0.008	17	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-2:	C-4:	C(CNN)(H)3	C(NBeH)(CH3)(NC)	H(CCHH)	C(CNN)(H)3	C(NBeH)(CH3)(NC)	H(CCHH)	109.4520	0.027	2	109.4520	0.001	2	109.9163	2.883	53	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-2:	C-4:	C(CNN)(H)3	C(NC[6]H)(CH3)(NS)	H(CCHH)	C(CNN)(H)3	C(NC[6]H)(CH3)(NS)	H(CCHH)	112.3870	3.553	6	112.3870	12.622	6	109.9163	2.883	53	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-2:	C-4:	C(CNN)(H)3	C(NC[6]S)(CH3)(NC)	H(CCHH)	C(CNN)(H)3	C(NC[6]S)(CH3)(NC)	H(CCHH)	109.4617	0.039	3	109.4617	0.001	3	109.9163	2.883	53	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-2:	C-4:	C(CNN)(H)3	C(NC[6a]C)(CH3)(NRh)	H(CCHH)	C(CNN)(H)3	C(NC[6a]C)(CH3)(NRh)	H(CCHH)	109.4828	0.083	6	109.4828	0.007	6	109.9163	2.883	53	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-2:	C-4:	C(CNN)(H)3	C(NC[6a]H)(CH3)(NO)	H(CCHH)	C(CNN)(H)3	C(NC[6a]H)(CH3)(NO)	H(CCHH)	109.4664	0.021	5	109.4664	0.000	5	109.9163	2.883	53	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-2:	C-4:	C(CNN)(H)3	C(NCoH)(CH3)(NCo)	H(CCHH)	C(CNN)(H)3	C(NCoH)(CH3)(NCo)	H(CCHH)	109.4963	0.019	3	109.4963	0.000	3	109.9163	2.883	53	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-2:	C-4:	C(CNN)(H)3	C(NCuH)(CH3)(NC)	H(CCHH)	C(CNN)(H)3	C(NCuH)(CH3)(NC)	H(CCHH)	109.4617	0.060	3	109.4617	0.004	3	109.9163	2.883	53	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-2:	C-4:	C(CNN)(H)3	C(NNiH)(CH3)(NC)	H(CCHH)	C(CNN)(H)3	C(NNiH)(CH3)(NC)	H(CCHH)	109.9402	1.896	13	109.9402	3.594	13	109.9163	2.883	53	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-2:	C-4:	C(CNN)(H)3	C(NPtH)(CH3)(NC)	H(CCHH)	C(CNN)(H)3	C(NPtH)(CH3)(NC)	H(CCHH)	109.4523	0.027	3	109.4523	0.001	3	109.9163	2.883	53	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-2:	C-4:	C(CNN)(H)3	C(NPtH)(CH3)(NS)	H(CCHH)	C(CNN)(H)3	C(NPtH)(CH3)(NS)	H(CCHH)	109.4800	0.038	6	109.4800	0.001	6	109.9163	2.883	53	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-2:	C-4:	C(CNN)(H)3	C(NSiC)(CH3)(NC)	H(CCHH)	C(CNN)(H)3	C(NSiC)(CH3)(NC)	H(CCHH)	109.4637	0.360	3	109.4637	0.129	3	109.9163	2.883	53	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(H)3	C(NB[5x3,4,9x5,6,6]H)(CH3)(ON)	H(CCHH)	C(CNO)(H)3	C(NB[5x3,4,9x5,6,6]H)(CH3)(ON)	H(CCHH)	109.4757	0.037	3	109.4757	0.001	3	109.4228	0.783	165	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(H)3	C(NB[5x3,5x5,20x6]H)(CH3)(OPd)	H(CCHH)	C(CNO)(H)3	C(NB[5x3,5x5,20x6]H)(CH3)(OPd)	H(CCHH)	109.4770	0.004	2	109.4770	0.000	2	109.4228	0.783	165	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(H)3	C(NC[3x6]H)(CH3)(OH)	H(CCHH)	C(CNO)(H)3	C(NC[3x6]H)(CH3)(OH)	H(CCHH)	109.5165	0.005	2	109.5165	0.000	2	109.4228	0.783	165	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(H)3	C(NC[6]H)(CH3)(OCu)	H(CCHH)	C(CNO)(H)3	C(NC[6]H)(CH3)(OCu)	H(CCHH)	109.4714	0.033	7	109.4714	0.001	7	109.4228	0.783	165	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(H)3	C(NC[6]H)(CH3)(OH)	H(CCHH)	C(CNO)(H)3	C(NC[6]H)(CH3)(OH)	H(CCHH)	109.4860	0.016	2	109.4860	0.000	2	109.4228	0.783	165	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(H)3	C(NC[6a]Al)(CH3)(OAl)	H(CCHH)	C(CNO)(H)3	C(NC[6a]Al)(CH3)(OAl)	H(CCHH)	109.4540	0.243	3	109.4540	0.059	3	109.4228	0.783	165	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(H)3	C(NC[6a]H)(CH3)(OH)	H(CCHH)	C(CNO)(H)3	C(NC[6a]H)(CH3)(OH)	H(CCHH)	109.2741	2.065	12	109.2741	4.265	12	109.4228	0.783	165	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(H)3	C(NC[6a]H)(CH3)(OMg)	H(CCHH)	C(CNO)(H)3	C(NC[6a]H)(CH3)(OMg)	H(CCHH)	109.4820	0.000	1	109.4820	0.000	1	109.4228	0.783	165	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(H)3	C(NC[6a]H)(CH3)(OPd)	H(CCHH)	C(CNO)(H)3	C(NC[6a]H)(CH3)(OPd)	H(CCHH)	109.5407	0.977	15	109.5407	0.955	15	109.4228	0.783	165	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(H)3	C(NC[6a]H)(CH3)(OZn)	H(CCHH)	C(CNO)(H)3	C(NC[6a]H)(CH3)(OZn)	H(CCHH)	109.4915	0.011	2	109.4915	0.000	2	109.4228	0.783	165	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(H)3	C(NC[6a]Ni)(CH3)(OP)	H(CCHH)	C(CNO)(H)3	C(NC[6a]Ni)(CH3)(OP)	H(CCHH)	109.4856	0.047	10	109.4856	0.002	10	109.4228	0.783	165	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(H)3	C(NC[6a]P)(CH3)(OPd)	H(CCHH)	C(CNO)(H)3	C(NC[6a]P)(CH3)(OPd)	H(CCHH)	109.4713	0.026	3	109.4713	0.001	3	109.4228	0.783	165	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(H)3	C(NC[6a]Pd)(CH3)(OP)	H(CCHH)	C(CNO)(H)3	C(NC[6a]Pd)(CH3)(OP)	H(CCHH)	109.4975	0.123	8	109.4975	0.015	8	109.4228	0.783	165	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(H)3	C(NC[6a]Rh)(CH3)(ORh)	H(CCHH)	C(CNO)(H)3	C(NC[6a]Rh)(CH3)(ORh)	H(CCHH)	109.4770	0.042	21	109.4770	0.002	21	109.4228	0.783	165	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(H)3	C(NCoH)(CH3)(OCo)	H(CCHH)	C(CNO)(H)3	C(NCoH)(CH3)(OCo)	H(CCHH)	109.4720	0.016	3	109.4720	0.000	3	109.4228	0.783	165	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(H)3	C(NCuC)(CH3)(OCu)	H(CCHH)	C(CNO)(H)3	C(NCuC)(CH3)(OCu)	H(CCHH)	109.4645	0.059	6	109.4645	0.003	6	109.4228	0.783	165	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(H)3	C(NNiH)(CH3)(ON)	H(CCHH)	C(CNO)(H)3	C(NNiH)(CH3)(ON)	H(CCHH)	109.4764	0.022	5	109.4764	0.000	5	109.4228	0.783	165	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(H)3	C(NNiN)(CH3)(ONi)	H(CCHH)	C(CNO)(H)3	C(NNiN)(CH3)(ONi)	H(CCHH)	109.4833	0.019	3	109.4833	0.000	3	109.4228	0.783	165	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(H)3	C(NPdH)(CH3)(OPd)	H(CCHH)	C(CNO)(H)3	C(NPdH)(CH3)(OPd)	H(CCHH)	109.4690	0.041	5	109.4690	0.002	5	109.4228	0.783	165	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(H)3	C(NPtH)(CH3)(OC)	H(CCHH)	C(CNO)(H)3	C(NPtH)(CH3)(OC)	H(CCHH)	109.4822	0.036	4	109.4822	0.001	4	109.4228	0.783	165	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(H)3	C(NPtH)(CH3)(ON)	H(CCHH)	C(CNO)(H)3	C(NPtH)(CH3)(ON)	H(CCHH)	109.7580	1.170	3	109.7580	1.370	3	109.4228	0.783	165	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(H)3	C(NReH)(CH3)(OC)	H(CCHH)	C(CNO)(H)3	C(NReH)(CH3)(OC)	H(CCHH)	109.4807	0.060	6	109.4807	0.004	6	109.4228	0.783	165	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(H)3	C(NReH)(CH3)(ON)	H(CCHH)	C(CNO)(H)3	C(NReH)(CH3)(ON)	H(CCHH)	107.5440	3.950	3	107.5440	15.603	3	109.4228	0.783	165	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(H)3	C(NRhH)(CH3)(ORh)	H(CCHH)	C(CNO)(H)3	C(NRhH)(CH3)(ORh)	H(CCHH)	109.4687	0.110	33	109.4687	0.012	33	109.4228	0.783	165	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(H)3	C(NRuH)(CH3)(OC)	H(CCHH)	C(CNO)(H)3	C(NRuH)(CH3)(OC)	H(CCHH)	108.6733	3.164	3	108.6733	10.009	3	109.4228	0.783	165	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:S-2:	C-4:	C(CNS)(H)3	C(NPtH)(CH3)(SC)	H(CCHH)	C(CNS)(H)3	C(NPtH)(CH3)(SC)	H(CCHH)	109.4792	0.037	6	109.4792	0.001	6	109.4792	0.001	6	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:N-2:	C-4:	C(CN[5]N)(H)3	C(N[5]C[5,6a]C[5])(CH3)(NS)	H(CCHH)	C(CN[5]N)(H)3	C(N[5]C[5,6a]C[5])(CH3)(NS)	H(CCHH)	109.4590	0.024	2	109.4590	0.001	2	109.4772	0.002	11	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:N-2:	C-4:	C(CN[5]N)(H)3	C(N[5]C[5]2)(CH3)(NC)	H(CCHH)	C(CN[5]N)(H)3	C(N[5]C[5]2)(CH3)(NC)	H(CCHH)	109.4637	0.040	6	109.4637	0.002	6	109.4772	0.002	11	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:N-2:	C-4:	C(CN[5]N)(H)3	C(N[5]C[5]2)(CH3)(NIr)	H(CCHH)	C(CN[5]N)(H)3	C(N[5]C[5]2)(CH3)(NIr)	H(CCHH)	109.5163	0.030	3	109.5163	0.001	3	109.4772	0.002	11	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:O-2:	C-4:	C(CN[5]O)(H)3	C(N[5]C[5,6]C[5])(CH3)(OCu)	H(CCHH)	C(CN[5]O)(H)3	C(N[5]C[5,6]C[5])(CH3)(OCu)	H(CCHH)	109.4683	0.083	3	109.4683	0.007	3	109.4660	0.002	8	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:O-2:	C-4:	C(CN[5]O)(H)3	C(N[5]C[5]2)(CH3)(OPd)	H(CCHH)	C(CN[5]O)(H)3	C(N[5]C[5]2)(CH3)(OPd)	H(CCHH)	109.4646	0.019	5	109.4646	0.000	5	109.4660	0.002	8	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N[5a]-3:C-4:O-2:	C-4:	C(CN[5a]O)(H)3	C(N[5a]C[5a,6a]C[5a])(CH3)(OFe)	H(CCHH)	C(CN[5a]O)(H)3	C(N[5a]C[5a,6a]C[5a])(CH3)(OFe)	H(CCHH)	109.0977	0.545	6	109.0977	0.297	6	109.2186	0.219	9	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N[5a]-3:C-4:O-2:	C-4:	C(CN[5a]O)(H)3	C(N[5a]C[5a,6a]C[5a])(CH3)(OIr)	H(CCHH)	C(CN[5a]O)(H)3	C(N[5a]C[5a,6a]C[5a])(CH3)(OIr)	H(CCHH)	109.4603	0.036	3	109.4603	0.001	3	109.2186	0.219	9	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N[6]-3:C-4:N-2:	C-4:	C(CN[6]N)(H)3	C(N[6]C[6]2)(CH3)(NH)	H(CCHH)	C(CN[6]N)(H)3	C(N[6]C[6]2)(CH3)(NH)	H(CCHH)	109.4893	0.010	3	109.4893	0.000	3	109.4935	0.001	6	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N[6]-3:C-4:N-2:	C-4:	C(CN[6]N)(H)3	C(N[6]C[6]2)(CH3)(NRe)	H(CCHH)	C(CN[6]N)(H)3	C(N[6]C[6]2)(CH3)(NRe)	H(CCHH)	109.4977	0.047	3	109.4977	0.002	3	109.4935	0.001	6	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	N[6]-3:C-4:O-2:	C-4:	C(CN[6]O)(H)3	C(N[6]C[6,6a]C[6])(CH3)(OPd)	H(CCHH)	C(CN[6]O)(H)3	C(N[6]C[6,6a]C[6])(CH3)(OPd)	H(CCHH)	109.4437	0.064	6	109.4437	0.004	6	109.4437	0.004	6	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:O-2:	C-4:	C(COO)(H)3	C(OCo2)(CH3)(OCo)	H(CCHH)	C(COO)(H)3	C(OCo2)(CH3)(OCo)	H(CCHH)	109.4510	0.027	2	109.4510	0.001	2	109.4712	0.002	78	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:O-2:	C-4:	C(COO)(H)3	C(OCu2)(CH3)(OCu)	H(CCHH)	C(COO)(H)3	C(OCu2)(CH3)(OCu)	H(CCHH)	109.4851	0.048	9	109.4851	0.002	9	109.4712	0.002	78	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:O-2:	C-4:	C(COO)(H)3	C(OMn2)(CH3)(OMn)	H(CCHH)	C(COO)(H)3	C(OMn2)(CH3)(OMn)	H(CCHH)	109.4625	0.040	30	109.4625	0.002	30	109.4712	0.002	78	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:O-2:	C-4:	C(COO)(H)3	C(ONi2)(CH3)(ONi)	H(CCHH)	C(COO)(H)3	C(ONi2)(CH3)(ONi)	H(CCHH)	109.4761	0.051	37	109.4761	0.003	37	109.4712	0.002	78	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:2:	4:	C-3:H-1:H-1:H-1:	P-3:C-4:N-2:	C-4:	C(CNP)(H)3	C(PC[6]H)(CH3)(NZr)	H(CCHH)	C(CNP)(H)3	C(PC[6]H)(CH3)(NZr)	H(CCHH)	110.7820	1.605	3	110.7820	2.577	3	110.7820	2.577	3	109.5781	0.725	2232	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:Br-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(Br)(H)2	C(CC[6a]2)(CBrHH)(CCC)	H(CBrCH)	C(CCC)(Br)(H)2	C(CC[6a]2)(CBrHH)(CCC)	H(CBrCH)	109.1767	0.214	4	109.1767	0.046	4	109.1756	0.036	14	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:Br-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(Br)(H)2	C(CC[6a]H)(CBrHH)(COO)	H(CBrCH)	C(CCC)(Br)(H)2	C(CC[6a]H)(CBrHH)(COO)	H(CBrCH)	109.1752	0.193	10	109.1752	0.037	10	109.1756	0.036	14	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:Br-1:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(Br)(H)2	C(C[5]C[5]2)(CBrHH)(CCH)	H(CBrCH)	C(CC[5]C)(Br)(H)2	C(C[5]C[5]2)(CBrHH)(CCH)	H(CBrCH)	109.3285	0.063	2	109.3285	0.004	2	109.3285	0.004	2	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:Br-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(Br)(H)2	C(C[6a]C[6a]2)(CBrHH)(CBrF)	H(CBrCH)	C(CC[6a]C)(Br)(H)2	C(C[6a]C[6a]2)(CBrHH)(CBrF)	H(CBrCH)	109.5755	0.015	2	109.5755	0.000	2	109.4623	0.020	6	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:Br-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(Br)(H)2	C(C[6a]C[6a]2)(CBrHH)(CCH)	H(CBrCH)	C(CC[6a]C)(Br)(H)2	C(C[6a]C[6a]2)(CBrHH)(CCH)	H(CBrCH)	109.4057	0.141	4	109.4057	0.020	4	109.4623	0.020	6	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:Br-1:H-1:H-1:	N[5a]-3:C-4:C-3:	C-4:	C(CN[5a]C)(Br)(H)2	C(N[5a]C[5a]N[5a])(CBrHH)(CHH)	H(CBrCH)	C(CN[5a]C)(Br)(H)2	C(N[5a]C[5a]N[5a])(CBrHH)(CHH)	H(CBrCH)	109.1280	0.057	2	109.1280	0.003	2	109.1280	0.003	2	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:Cl-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(Cl)(H)2	C(CC[6a]H)(CClHH)(COO)	H(CClCH)	C(CCC)(Cl)(H)2	C(CC[6a]H)(CClHH)(COO)	H(CClCH)	109.1450	0.059	2	109.1450	0.004	2	109.1450	0.004	2	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:Cl-1:H-1:H-1:	C-3:C-4:N-3:	C-4:	C(CCN)(Cl)(H)2	C(CC[6a]Cl)(CClHH)(NHS)	H(CClCH)	C(CCN)(Cl)(H)2	C(CC[6a]Cl)(CClHH)(NHS)	H(CClCH)	109.2565	0.022	2	109.2565	0.000	2	109.2565	0.000	2	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:Cl-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(Cl)(H)2	C(C[6a]C[6a]2)(CClHH)(CCH)	H(CClCH)	C(CC[6a]C)(Cl)(H)2	C(C[6a]C[6a]2)(CClHH)(CCH)	H(CClCH)	109.8235	0.021	2	109.8235	0.000	2	109.6075	0.024	10	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:Cl-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(Cl)(H)2	C(C[6a]C[6a]2)(CClHH)(CCl2)	H(CClCH)	C(CC[6a]C)(Cl)(H)2	C(C[6a]C[6a]2)(CClHH)(CCl2)	H(CClCH)	109.5535	0.119	8	109.5535	0.014	8	109.6075	0.024	10	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	B-3:C-4:C-3:	C-4:	C(CBC)(H)3	C(BC[5]N)(CH3)(CBC)	H(CCHH)	C(CBC)(H)3	C(BC[5]N)(CH3)(CBC)	H(CCHH)	109.4585	0.035	2	109.4585	0.001	2	109.4557	0.001	15	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	B-3:C-4:C-3:	C-4:	C(CBC)(H)3	C(BC[6]N)(CH3)(CBC)	H(CCHH)	C(CBC)(H)3	C(BC[6]N)(CH3)(CBC)	H(CCHH)	109.4435	0.017	4	109.4435	0.000	4	109.4557	0.001	15	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	B-3:C-4:C-3:	C-4:	C(CBC)(H)3	C(BC[6a]O)(CH3)(CCC)	H(CCHH)	C(CBC)(H)3	C(BC[6a]O)(CH3)(CCC)	H(CCHH)	109.4604	0.036	9	109.4604	0.001	9	109.4557	0.001	15	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	B[5]-3:C-4:C-3:	C-4:	C(CB[5]C)(H)3	C(B[5]O[5]2)(CH3)(CCH)	H(CCHH)	C(CB[5]C)(H)3	C(B[5]O[5]2)(CH3)(CCH)	H(CCHH)	109.4925	0.023	2	109.4925	0.001	2	109.4925	0.001	2	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CBrH)(CH3)(CHN)	H(CCHH)	C(CCC)(H)3	C(CBrH)(CH3)(CHN)	H(CCHH)	109.4717	0.027	3	109.4717	0.001	3	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[4,5]O)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CC[4,5]O)(CH3)(CCH)	H(CCHH)	109.4740	0.018	2	109.4740	0.000	2	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[4]H)(CH3)(COO)	H(CCHH)	C(CCC)(H)3	C(CC[4]H)(CH3)(COO)	H(CCHH)	109.4733	0.044	4	109.4733	0.002	4	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[5]C)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CC[5]C)(CH3)(CCH)	H(CCHH)	110.4917	6.289	3	110.4917	39.553	3	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[5]H)(CH3)(CCO)	H(CCHH)	C(CCC)(H)3	C(CC[5]H)(CH3)(CCO)	H(CCHH)	108.1468	3.039	6	108.1468	9.237	6	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[5]H)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CC[5]H)(CH3)(CHH)	H(CCHH)	109.4890	0.000	1	109.4890	0.000	1	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[5]O)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CC[5]O)(CH3)(CCH)	H(CCHH)	109.4716	0.024	8	109.4716	0.001	8	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[5a]H)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CC[5a]H)(CH3)(CCH)	H(CCHH)	109.4563	0.038	3	109.4563	0.001	3	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[5a]H)(CH3)(CCO)	H(CCHH)	C(CCC)(H)3	C(CC[5a]H)(CH3)(CCO)	H(CCHH)	109.4980	0.054	5	109.4980	0.003	5	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[5x3,5x5,20x6]H)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CC[5x3,5x5,20x6]H)(CH3)(CCH)	H(CCHH)	109.4580	0.011	2	109.4580	0.000	2	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6,6]H)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CC[6,6]H)(CH3)(CHH)	H(CCHH)	109.4617	0.043	3	109.4617	0.002	3	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6]H)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CC[6]H)(CH3)(CCH)	H(CCHH)	109.4644	0.023	16	109.4644	0.001	16	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6]H)(CH3)(COO)	H(CCHH)	C(CCC)(H)3	C(CC[6]H)(CH3)(COO)	H(CCHH)	109.4917	0.064	3	109.4917	0.004	3	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6]O)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CC[6]O)(CH3)(CCC)	H(CCHH)	109.4820	0.039	6	109.4820	0.001	6	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]C)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CC[6a]C)(CH3)(CCC)	H(CCHH)	109.4813	0.029	4	109.4813	0.001	4	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]C)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CC[6a]C)(CH3)(CCH)	H(CCHH)	109.4706	0.026	7	109.4706	0.001	7	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]C)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CC[6a]C)(CH3)(CHH)	H(CCHH)	109.4973	0.045	3	109.4973	0.002	3	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]H)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CC[6a]H)(CH3)(CCC)	H(CCHH)	109.4873	0.032	6	109.4873	0.001	6	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]H)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CC[6a]H)(CH3)(CCH)	H(CCHH)	109.4620	0.038	7	109.4620	0.001	7	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]H)(CH3)(CCO)	H(CCHH)	C(CCC)(H)3	C(CC[6a]H)(CH3)(CCO)	H(CCHH)	109.5974	0.469	21	109.5974	0.220	21	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]H)(CH3)(CHN)	H(CCHH)	C(CCC)(H)3	C(CC[6a]H)(CH3)(CHN)	H(CCHH)	109.5102	0.529	32	109.5102	0.280	32	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]H)(CH3)(CNO)	H(CCHH)	C(CCC)(H)3	C(CC[6a]H)(CH3)(CNO)	H(CCHH)	109.4890	0.030	4	109.4890	0.001	4	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]H)(CH3)(COO)	H(CCHH)	C(CCC)(H)3	C(CC[6a]H)(CH3)(COO)	H(CCHH)	109.8581	0.919	15	109.8581	0.844	15	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]O)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CC[6a]O)(CH3)(CCC)	H(CCHH)	109.4800	0.011	2	109.4800	0.000	2	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]O)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CC[6a]O)(CH3)(CCH)	H(CCHH)	109.8388	0.759	12	109.8388	0.577	12	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]O)(CH3)(CCN)	H(CCHH)	C(CCC)(H)3	C(CC[6a]O)(CH3)(CCN)	H(CCHH)	109.4803	0.027	3	109.4803	0.001	3	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]O)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CC[6a]O)(CH3)(CHH)	H(CCHH)	109.4757	0.011	3	109.4757	0.000	3	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]O)(CH3)(CHN)	H(CCHH)	C(CCC)(H)3	C(CC[6a]O)(CH3)(CHN)	H(CCHH)	109.4861	0.041	9	109.4861	0.002	9	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]Rh)(CH3)(CCO)	H(CCHH)	C(CCC)(H)3	C(CC[6a]Rh)(CH3)(CCO)	H(CCHH)	109.4880	0.017	3	109.4880	0.000	3	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CCoC)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CCoC)(CH3)(CCC)	H(CCHH)	108.9995	0.825	6	108.9995	0.681	6	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CCrC)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CCrC)(CH3)(CCC)	H(CCHH)	109.4551	0.049	7	109.4551	0.002	7	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CCuC)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CCuC)(CH3)(CHH)	H(CCHH)	109.8370	8.650	3	109.8370	74.819	3	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CFeO)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CFeO)(CH3)(CCH)	H(CCHH)	109.4490	0.004	2	109.4490	0.000	2	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CIrC)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CIrC)(CH3)(CCC)	H(CCHH)	109.4508	0.045	6	109.4508	0.002	6	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CIrH)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CIrH)(CH3)(CCC)	H(CCHH)	109.4883	0.013	3	109.4883	0.000	3	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CIrH)(CH3)(CNO)	H(CCHH)	C(CCC)(H)3	C(CIrH)(CH3)(CNO)	H(CCHH)	109.5053	0.049	3	109.5053	0.002	3	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CN[5]C)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CN[5]C)(CH3)(CCH)	H(CCHH)	109.4645	0.012	2	109.4645	0.000	2	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CN[5]O)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CN[5]O)(CH3)(CCC)	H(CCHH)	109.4530	0.039	3	109.4530	0.002	3	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CN[5]O)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CN[5]O)(CH3)(CCH)	H(CCHH)	109.6279	0.804	26	109.6279	0.646	26	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CN[5a]O)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CN[5a]O)(CH3)(CHH)	H(CCHH)	109.4913	0.031	3	109.4913	0.001	3	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CN[6]C)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CN[6]C)(CH3)(CCC)	H(CCHH)	109.4690	0.027	2	109.4690	0.001	2	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CN[6]O)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CN[6]O)(CH3)(CHH)	H(CCHH)	109.4977	0.064	3	109.4977	0.004	3	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CPdC)(CH3)(COO)	H(CCHH)	C(CCC)(H)3	C(CPdC)(CH3)(COO)	H(CCHH)	109.4600	0.019	6	109.4600	0.000	6	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CRhC)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CRhC)(CH3)(CCC)	H(CCHH)	109.4660	0.030	3	109.4660	0.001	3	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CSeC)(CH3)(COO)	H(CCHH)	C(CCC)(H)3	C(CSeC)(CH3)(COO)	H(CCHH)	109.4497	0.050	3	109.4497	0.003	3	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CSiC)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CSiC)(CH3)(CCH)	H(CCHH)	109.4247	0.063	3	109.4247	0.004	3	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CSiC)(CH3)(CCN)	H(CCHH)	C(CCC)(H)3	C(CSiC)(CH3)(CCN)	H(CCHH)	109.5093	0.064	3	109.5093	0.004	3	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CSiH)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CSiH)(CH3)(CCC)	H(CCHH)	109.4603	0.029	3	109.4603	0.001	3	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CZnC)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CZnC)(CH3)(CCC)	H(CCHH)	109.4675	0.048	8	109.4675	0.002	8	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CZrC)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CZrC)(CH3)(CCH)	H(CCHH)	109.4650	0.018	3	109.4650	0.000	3	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)3	C(CZrC)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CZrC)(CH3)(CHH)	H(CCHH)	109.5094	0.051	9	109.5094	0.003	9	109.5109	1.134	306	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:N-3:	C-4:	C(CCN)(H)3	C(CC[4a]H)(CH3)(NHH)	H(CCHH)	C(CCN)(H)3	C(CC[4a]H)(CH3)(NHH)	H(CCHH)	109.4790	0.023	3	109.4790	0.001	3	109.5208	0.133	55	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:N-3:	C-4:	C(CCN)(H)3	C(CC[5a]H)(CH3)(NOO)	H(CCHH)	C(CCN)(H)3	C(CC[5a]H)(CH3)(NOO)	H(CCHH)	109.4737	0.018	8	109.4737	0.000	8	109.5208	0.133	55	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:N-3:	C-4:	C(CCN)(H)3	C(CC[6]H)(CH3)(NCC)	H(CCHH)	C(CCN)(H)3	C(CC[6]H)(CH3)(NCC)	H(CCHH)	109.5090	0.036	4	109.5090	0.001	4	109.5208	0.133	55	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:N-3:	C-4:	C(CCN)(H)3	C(CC[6a]H)(CH3)(NCC)	H(CCHH)	C(CCN)(H)3	C(CC[6a]H)(CH3)(NCC)	H(CCHH)	109.4557	0.018	3	109.4557	0.000	3	109.5208	0.133	55	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:N-3:	C-4:	C(CCN)(H)3	C(CC[6a]H)(CH3)(NCO)	H(CCHH)	C(CCN)(H)3	C(CC[6a]H)(CH3)(NCO)	H(CCHH)	109.6830	1.537	3	109.6830	2.362	3	109.5208	0.133	55	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:N-3:	C-4:	C(CCN)(H)3	C(CC[6a]H)(CH3)(NOO)	H(CCHH)	C(CCN)(H)3	C(CC[6a]H)(CH3)(NOO)	H(CCHH)	109.5693	0.313	23	109.5693	0.098	23	109.5208	0.133	55	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:N-3:	C-4:	C(CCN)(H)3	C(CC[6a]P[6])(CH3)(NHS)	H(CCHH)	C(CCN)(H)3	C(CC[6a]P[6])(CH3)(NHS)	H(CCHH)	109.4647	0.010	3	109.4647	0.000	3	109.5208	0.133	55	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:N-3:	C-4:	C(CCN)(H)3	C(CN[5]C)(CH3)(NCH)	H(CCHH)	C(CCN)(H)3	C(CN[5]C)(CH3)(NCH)	H(CCHH)	109.4500	0.026	3	109.4500	0.001	3	109.5208	0.133	55	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:N-3:	C-4:	C(CCN)(H)3	C(CN[5a]C)(CH3)(NCH)	H(CCHH)	C(CCN)(H)3	C(CN[5a]C)(CH3)(NCH)	H(CCHH)	109.3947	0.129	3	109.3947	0.017	3	109.5208	0.133	55	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:N-3:	C-4:	C(CCN)(H)3	C(CRhH)(CH3)(NBC)	H(CCHH)	C(CCN)(H)3	C(CRhH)(CH3)(NBC)	H(CCHH)	109.4715	0.005	2	109.4715	0.000	2	109.5208	0.133	55	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[4]-3:C-4:C-3:	C-4:	C(CC[4]C)(H)3	C(C[4]C[4]2)(CH3)(CHH)	H(CCHH)	C(CC[4]C)(H)3	C(C[4]C[4]2)(CH3)(CHH)	H(CCHH)	109.4713	0.064	3	109.4713	0.004	3	109.4675	0.002	15	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[4]-3:C-4:C-3:	C-4:	C(CC[4]C)(H)3	C(C[4]C[4]P[4])(CH3)(CHH)	H(CCHH)	C(CC[4]C)(H)3	C(C[4]C[4]P[4])(CH3)(CHH)	H(CCHH)	109.4666	0.038	12	109.4666	0.001	12	109.4675	0.002	15	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5,5]C[5,6])(CH3)(CCH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5,5]C[5,6])(CH3)(CCH)	H(CCHH)	109.4799	0.031	7	109.4799	0.001	7	109.6646	1.828	108	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5,5]N[5])(CH3)(COO)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5,5]N[5])(CH3)(COO)	H(CCHH)	109.4791	0.030	17	109.4791	0.001	17	109.6646	1.828	108	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5])(CH3)(CCH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5])(CH3)(CCH)	H(CCHH)	109.4726	0.028	16	109.4726	0.001	16	109.6646	1.828	108	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5,6]N[5])(CH3)(CCH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5,6]N[5])(CH3)(CCH)	H(CCHH)	109.4849	0.037	9	109.4849	0.001	9	109.6646	1.828	108	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5,6a]C[5])(CH3)(CHO)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5,6a]C[5])(CH3)(CHO)	H(CCHH)	108.5100	0.000	1	108.5100	0.000	1	109.6646	1.828	108	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]2)(CH3)(CCH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]2)(CH3)(CCH)	H(CCHH)	109.7123	0.632	21	109.7123	0.400	21	109.6646	1.828	108	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]2)(CH3)(CCO)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]2)(CH3)(CCO)	H(CCHH)	113.5053	3.293	3	113.5053	10.847	3	109.6646	1.828	108	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]2)(CH3)(CHH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]2)(CH3)(CHH)	H(CCHH)	109.8116	3.268	12	109.8116	10.679	12	109.6646	1.828	108	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]2)(CH3)(COO)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]2)(CH3)(COO)	H(CCHH)	109.4940	0.035	5	109.4940	0.001	5	109.6646	1.828	108	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]N[5])(CH3)(CHH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]N[5])(CH3)(CHH)	H(CCHH)	109.4823	0.152	3	109.4823	0.023	3	109.6646	1.828	108	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]O[5])(CH3)(COO)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]O[5])(CH3)(COO)	H(CCHH)	109.5233	0.032	3	109.5233	0.001	3	109.6646	1.828	108	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]N[5,6]C[5])(CH3)(CCH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]N[5,6]C[5])(CH3)(CCH)	H(CCHH)	109.4815	0.013	2	109.4815	0.000	2	109.6646	1.828	108	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]N[5,6]P[5])(CH3)(CCH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]N[5,6]P[5])(CH3)(CCH)	H(CCHH)	109.4737	0.032	3	109.4737	0.001	3	109.6646	1.828	108	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]N[5]2)(CH3)(CCH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]N[5]2)(CH3)(CCH)	H(CCHH)	109.4593	0.046	6	109.4593	0.002	6	109.6646	1.828	108	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:N-3:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5,6a]C[5])(CH3)(NHH)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5,6a]C[5])(CH3)(NHH)	H(CCHH)	109.4690	0.012	4	109.4690	0.000	4	109.4646	0.001	40	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:N-3:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5,6a]C[5])(CH3)(NHN)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5,6a]C[5])(CH3)(NHN)	H(CCHH)	109.4604	0.042	7	109.4604	0.002	7	109.4646	0.001	40	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:N-3:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]2)(CH3)(NCC)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]2)(CH3)(NCC)	H(CCHH)	109.4628	0.039	16	109.4628	0.002	16	109.4646	0.001	40	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:N-3:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]2)(CH3)(NCH)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]2)(CH3)(NCH)	H(CCHH)	109.4935	0.011	4	109.4935	0.000	4	109.4646	0.001	40	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:N-3:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]2)(CH3)(NHH)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]2)(CH3)(NHH)	H(CCHH)	109.4427	0.022	3	109.4427	0.000	3	109.4646	0.001	40	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:N-3:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]2)(CH3)(NHN)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]2)(CH3)(NHN)	H(CCHH)	109.4628	0.018	6	109.4628	0.000	6	109.4646	0.001	40	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:C-3:	C-4:	C(CC[5a]C)(H)3	C(C[5a]C[5a,5a]N[5a])(CH3)(CHH)	H(CCHH)	C(CC[5a]C)(H)3	C(C[5a]C[5a,5a]N[5a])(CH3)(CHH)	H(CCHH)	109.4743	0.034	6	109.4743	0.001	6	109.3800	2.666	37	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:C-3:	C-4:	C(CC[5a]C)(H)3	C(C[5a]C[5a,6a]2)(CH3)(CCH)	H(CCHH)	C(CC[5a]C)(H)3	C(C[5a]C[5a,6a]2)(CH3)(CCH)	H(CCHH)	109.4598	0.057	6	109.4598	0.003	6	109.3800	2.666	37	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:C-3:	C-4:	C(CC[5a]C)(H)3	C(C[5a]C[5a,6a]2)(CH3)(CHN)	H(CCHH)	C(CC[5a]C)(H)3	C(C[5a]C[5a,6a]2)(CH3)(CHN)	H(CCHH)	109.4990	0.107	3	109.4990	0.011	3	109.3800	2.666	37	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:C-3:	C-4:	C(CC[5a]C)(H)3	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)	H(CCHH)	C(CC[5a]C)(H)3	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)	H(CCHH)	109.4667	0.040	3	109.4667	0.002	3	109.3800	2.666	37	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:C-3:	C-4:	C(CC[5a]C)(H)3	C(C[5a]C[5a,6a]C[5a])(CH3)(CHH)	H(CCHH)	C(CC[5a]C)(H)3	C(C[5a]C[5a,6a]C[5a])(CH3)(CHH)	H(CCHH)	109.4885	0.067	2	109.4885	0.005	2	109.3800	2.666	37	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:C-3:	C-4:	C(CC[5a]C)(H)3	C(C[5a]C[5a]2)(CH3)(CCH)	H(CCHH)	C(CC[5a]C)(H)3	C(C[5a]C[5a]2)(CH3)(CCH)	H(CCHH)	108.2873	6.782	3	108.2873	46.001	3	109.3800	2.666	37	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:C-3:	C-4:	C(CC[5a]C)(H)3	C(C[5a]C[5a]N[5a])(CH3)(CCH)	H(CCHH)	C(CC[5a]C)(H)3	C(C[5a]C[5a]N[5a])(CH3)(CCH)	H(CCHH)	109.4783	0.027	7	109.4783	0.001	7	109.3800	2.666	37	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:C-3:	C-4:	C(CC[5a]C)(H)3	C(C[5a]C[5a]N[5a])(CH3)(CHH)	H(CCHH)	C(CC[5a]C)(H)3	C(C[5a]C[5a]N[5a])(CH3)(CHH)	H(CCHH)	109.4875	0.030	2	109.4875	0.001	2	109.3800	2.666	37	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:C-3:	C-4:	C(CC[5a]C)(H)3	C(C[5a]C[5a]O[5a])(CH3)(CCH)	H(CCHH)	C(CC[5a]C)(H)3	C(C[5a]C[5a]O[5a])(CH3)(CCH)	H(CCHH)	109.4777	0.046	3	109.4777	0.002	3	109.3800	2.666	37	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:C-3:	C-4:	C(CC[5a]C)(H)3	C(C[5a]C[5a]O[5a])(CH3)(CHN)	H(CCHH)	C(CC[5a]C)(H)3	C(C[5a]C[5a]O[5a])(CH3)(CHN)	H(CCHH)	109.4810	0.013	2	109.4810	0.000	2	109.3800	2.666	37	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:N-3:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a,5a]C[5a,6a])(CH3)(NHH)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a,5a]C[5a,6a])(CH3)(NHH)	H(CCHH)	109.4768	0.037	6	109.4768	0.001	6	109.4740	0.001	9	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:N-3:	C-4:	C(CC[5a]N)(H)3	C(C[5a]C[5a]S[5a])(CH3)(NHN)	H(CCHH)	C(CC[5a]N)(H)3	C(C[5a]C[5a]S[5a])(CH3)(NHN)	H(CCHH)	109.4683	0.027	3	109.4683	0.001	3	109.4740	0.001	9	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[5,6]C[6])(CH3)(CCH)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[5,6]C[6])(CH3)(CCH)	H(CCHH)	109.4533	0.016	3	109.4533	0.000	3	109.4399	0.019	54	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6,6]C[6])(CH3)(CHH)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6,6]C[6])(CH3)(CHH)	H(CCHH)	108.9480	0.309	3	108.9480	0.095	3	109.4399	0.019	54	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6,6]C[6])(CH3)(COO)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6,6]C[6])(CH3)(COO)	H(CCHH)	109.4805	0.095	2	109.4805	0.009	2	109.4399	0.019	54	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]2)(CH3)(CCH)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]2)(CH3)(CCH)	H(CCHH)	109.4699	0.033	12	109.4699	0.001	12	109.4399	0.019	54	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]2)(CH3)(CHH)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]2)(CH3)(CHH)	H(CCHH)	109.4684	0.034	16	109.4684	0.001	16	109.4399	0.019	54	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]2)(CH3)(COO)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]2)(CH3)(COO)	H(CCHH)	109.4630	0.030	3	109.4630	0.001	3	109.4399	0.019	54	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]N[6])(CH3)(CCO)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]N[6])(CH3)(CCO)	H(CCHH)	109.4880	0.046	3	109.4880	0.002	3	109.4399	0.019	54	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]O[6])(CH3)(CCO)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]O[6])(CH3)(CCO)	H(CCHH)	109.4658	0.023	6	109.4658	0.001	6	109.4399	0.019	54	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]P[6])(CH3)(CHH)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]P[6])(CH3)(CHH)	H(CCHH)	109.4703	0.039	3	109.4703	0.002	3	109.4399	0.019	54	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]S[6])(CH3)(CHH)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]S[6])(CH3)(CHH)	H(CCHH)	109.4667	0.024	3	109.4667	0.001	3	109.4399	0.019	54	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:N-3:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6,6a]C[6])(CH3)(NNV)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6,6a]C[6])(CH3)(NNV)	H(CCHH)	109.4565	0.033	16	109.4565	0.001	16	109.8024	1.467	86	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:N-3:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]2)(CH3)(NCH)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]2)(CH3)(NCH)	H(CCHH)	110.0537	1.528	41	110.0537	2.333	41	109.8024	1.467	86	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:N-3:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]2)(CH3)(NCV)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]2)(CH3)(NCV)	H(CCHH)	109.4690	0.000	1	109.4690	0.000	1	109.8024	1.467	86	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:N-3:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]2)(CH3)(NHN)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]2)(CH3)(NHN)	H(CCHH)	109.4790	0.028	15	109.4790	0.001	15	109.8024	1.467	86	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:N-3:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]2)(CH3)(NNV)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]2)(CH3)(NNV)	H(CCHH)	109.4710	0.004	2	109.4710	0.000	2	109.8024	1.467	86	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:N-3:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(CH3)(NNV)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6])(CH3)(NNV)	H(CCHH)	109.4725	0.030	2	109.4725	0.001	2	109.8024	1.467	86	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:N-3:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]P[6])(CH3)(NCH)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]P[6])(CH3)(NCH)	H(CCHH)	109.4488	0.021	6	109.4488	0.000	6	109.8024	1.467	86	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:N-3:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]P[6])(CH3)(NHH)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]P[6])(CH3)(NHH)	H(CCHH)	111.0907	3.083	3	111.0907	9.503	3	109.8024	1.467	86	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[5,6a]C[6a])(CH3)(CCH)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[5,6a]C[6a])(CH3)(CCH)	H(CCHH)	109.4663	0.020	3	109.4663	0.000	3	109.6090	1.848	138	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[5,6a]C[6a])(CH3)(CHH)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[5,6a]C[6a])(CH3)(CHH)	H(CCHH)	109.4693	0.029	8	109.4693	0.001	8	109.6090	1.848	138	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[5a,6a]C[6a])(CH3)(CCH)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[5a,6a]C[6a])(CH3)(CCH)	H(CCHH)	109.0995	3.515	12	109.0995	12.354	12	109.6090	1.848	138	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a,6a]C[6a])(CH3)(CCH)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a,6a]C[6a])(CH3)(CCH)	H(CCHH)	109.4512	0.049	6	109.4512	0.002	6	109.6090	1.848	138	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CH3)(CCC)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CH3)(CCC)	H(CCHH)	109.7179	0.876	17	109.7179	0.768	17	109.6090	1.848	138	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CH3)(CCH)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CH3)(CCH)	H(CCHH)	109.4697	0.058	43	109.4697	0.003	43	109.6090	1.848	138	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CH3)(CCO)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CH3)(CCO)	H(CCHH)	109.4993	0.286	6	109.4993	0.082	6	109.6090	1.848	138	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CH3)(CCS)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CH3)(CCS)	H(CCHH)	109.4410	0.030	2	109.4410	0.001	2	109.6090	1.848	138	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CH3)(CHH)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CH3)(CHH)	H(CCHH)	109.4741	0.048	12	109.4741	0.002	12	109.6090	1.848	138	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CH3)(CHN)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CH3)(CHN)	H(CCHH)	111.6168	2.797	9	111.6168	7.822	9	109.6090	1.848	138	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CH3)(CHP)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CH3)(CHP)	H(CCHH)	109.4867	0.020	3	109.4867	0.000	3	109.6090	1.848	138	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CH3)(COO)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CH3)(COO)	H(CCHH)	109.4785	0.030	4	109.4785	0.001	4	109.6090	1.848	138	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]N[6a])(CH3)(CCO)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]N[6a])(CH3)(CCO)	H(CCHH)	109.4910	0.349	3	109.4910	0.122	3	109.6090	1.848	138	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]N[6a])(CH3)(CHH)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]N[6a])(CH3)(CHH)	H(CCHH)	109.4480	0.030	3	109.4480	0.001	3	109.6090	1.848	138	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]O[6a])(CH3)(CCH)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]O[6a])(CH3)(CCH)	H(CCHH)	109.4750	0.045	2	109.4750	0.002	2	109.6090	1.848	138	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]O[6a])(CH3)(CHH)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]O[6a])(CH3)(CHH)	H(CCHH)	109.4643	0.042	3	109.4643	0.002	3	109.6090	1.848	138	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]S[6a])(CH3)(CHH)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]S[6a])(CH3)(CHH)	H(CCHH)	109.4650	0.006	2	109.4650	0.000	2	109.6090	1.848	138	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:N-3:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[5a,6a]C[6a])(CH3)(NHH)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[5a,6a]C[6a])(CH3)(NHH)	H(CCHH)	109.4957	0.036	3	109.4957	0.001	3	109.4734	0.001	31	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:N-3:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(CH3)(NBC)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(CH3)(NBC)	H(CCHH)	109.4670	0.011	2	109.4670	0.000	2	109.4734	0.001	31	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:N-3:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(CH3)(NCH)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(CH3)(NCH)	H(CCHH)	109.4767	0.049	10	109.4767	0.002	10	109.4734	0.001	31	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:N-3:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(CH3)(NHH)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]2)(CH3)(NHH)	H(CCHH)	109.4598	0.034	5	109.4598	0.001	5	109.4734	0.001	31	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:N-3:	C-4:	C(CC[6a]N)(H)3	C(C[6a]C[6a]N[6a])(CH3)(NHN)	H(CCHH)	C(CC[6a]N)(H)3	C(C[6a]C[6a]N[6a])(CH3)(NHN)	H(CCHH)	109.4715	0.027	11	109.4715	0.001	11	109.4734	0.001	31	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	In-3:C-4:C-3:	C-4:	C(CInC)(H)3	C(InII)(CH3)(CCO)	H(CCHH)	C(CInC)(H)3	C(InII)(CH3)(CCO)	H(CCHH)	109.5138	0.912	6	109.5138	0.833	6	109.5138	0.833	6	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NAlC)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NAlC)(CH3)(CCH)	H(CCHH)	109.4802	0.237	33	109.4802	0.056	33	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[5]H)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[5]H)(CH3)(CCH)	H(CCHH)	110.4240	1.464	12	110.4240	2.144	12	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[5]Ni)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[5]Ni)(CH3)(CCH)	H(CCHH)	109.4973	0.058	10	109.4973	0.003	10	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[5a]H)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[5a]H)(CH3)(CCH)	H(CCHH)	109.4585	0.029	10	109.4585	0.001	10	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6,6]Ni)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NC[6,6]Ni)(CH3)(CCN)	H(CCHH)	109.4310	0.116	28	109.4310	0.013	28	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6]Co)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6]Co)(CH3)(CCH)	H(CCHH)	109.4600	0.046	3	109.4600	0.002	3	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6]Co)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NC[6]Co)(CH3)(CCN)	H(CCHH)	109.4873	0.038	7	109.4873	0.001	7	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6]Eu)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6]Eu)(CH3)(CCH)	H(CCHH)	109.5150	0.054	2	109.5150	0.003	2	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6]Fe)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6]Fe)(CH3)(CCH)	H(CCHH)	109.5058	0.069	6	109.5058	0.005	6	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6]Fe)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NC[6]Fe)(CH3)(CCN)	H(CCHH)	109.4563	0.011	3	109.4563	0.000	3	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6]H)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6]H)(CH3)(CCH)	H(CCHH)	109.4798	0.057	5	109.4798	0.003	5	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6]Ir)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6]Ir)(CH3)(CCH)	H(CCHH)	109.4750	0.051	5	109.4750	0.003	5	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6]Ni)(CH3)(CCC)	H(CCHH)	C(CCN)(H)3	C(NC[6]Ni)(CH3)(CCC)	H(CCHH)	109.4871	0.040	8	109.4871	0.002	8	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6]Ni)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6]Ni)(CH3)(CCH)	H(CCHH)	109.4820	0.018	2	109.4820	0.000	2	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6]Ni)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NC[6]Ni)(CH3)(CCN)	H(CCHH)	109.4820	0.033	7	109.4820	0.001	7	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6]Sn)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6]Sn)(CH3)(CCH)	H(CCHH)	109.4847	0.054	3	109.4847	0.003	3	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6]Ti)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6]Ti)(CH3)(CCH)	H(CCHH)	109.4500	0.165	11	109.4500	0.027	11	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6]V)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6]V)(CH3)(CCH)	H(CCHH)	109.4705	0.032	39	109.4705	0.001	39	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6]Zn)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6]Zn)(CH3)(CCH)	H(CCHH)	108.9830	2.929	6	108.9830	8.579	6	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6]Zr)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6]Zr)(CH3)(CCH)	H(CCHH)	109.4654	0.588	5	109.4654	0.346	5	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Al)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Al)(CH3)(CCH)	H(CCHH)	109.5071	0.290	500	109.5071	0.084	500	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Al)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Al)(CH3)(CCN)	H(CCHH)	109.4600	0.045	67	109.4600	0.002	67	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Al)(CH3)(CCP)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Al)(CH3)(CCP)	H(CCHH)	109.4624	0.040	5	109.4624	0.002	5	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Au)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Au)(CH3)(CCH)	H(CCHH)	109.4527	0.026	4	109.4527	0.001	4	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Au)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Au)(CH3)(CCN)	H(CCHH)	109.4552	0.052	5	109.4552	0.003	5	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]B)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]B)(CH3)(CCH)	H(CCHH)	110.0677	0.518	6	110.0677	0.268	6	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Be)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Be)(CH3)(CCH)	H(CCHH)	109.4777	0.035	38	109.4777	0.001	38	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]C)(CH3)(CHH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]C)(CH3)(CHH)	H(CCHH)	109.4457	0.017	3	109.4457	0.000	3	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]C)(CH3)(CHS)	H(CCHH)	C(CCN)(H)3	C(NC[6a]C)(CH3)(CHS)	H(CCHH)	109.4764	0.031	5	109.4764	0.001	5	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Ca)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Ca)(CH3)(CCH)	H(CCHH)	110.4278	1.636	28	110.4278	2.678	28	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Cd)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Cd)(CH3)(CCH)	H(CCHH)	109.4677	0.023	9	109.4677	0.001	9	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Co)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Co)(CH3)(CCH)	H(CCHH)	109.4717	0.045	52	109.4717	0.002	52	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Co)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Co)(CH3)(CCN)	H(CCHH)	109.4709	0.037	50	109.4709	0.001	50	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Cr)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Cr)(CH3)(CCH)	H(CCHH)	109.4694	0.040	277	109.4694	0.002	277	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Cr)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Cr)(CH3)(CCN)	H(CCHH)	109.4838	0.030	12	109.4838	0.001	12	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Cu)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Cu)(CH3)(CCH)	H(CCHH)	109.5363	0.685	321	109.5363	0.470	321	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Cu)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Cu)(CH3)(CCN)	H(CCHH)	109.4710	0.054	12	109.4710	0.003	12	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Eu)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Eu)(CH3)(CCH)	H(CCHH)	109.4853	0.054	3	109.4853	0.003	3	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Fe)(CH3)(CCC)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Fe)(CH3)(CCC)	H(CCHH)	109.4706	0.046	67	109.4706	0.002	67	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Fe)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Fe)(CH3)(CCH)	H(CCHH)	109.5470	0.511	244	109.5470	0.262	244	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Fe)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Fe)(CH3)(CCN)	H(CCHH)	109.6682	1.009	61	109.6682	1.019	61	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Ga)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Ga)(CH3)(CCN)	H(CCHH)	109.4678	0.024	5	109.4678	0.001	5	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]H)(CH3)(CCC)	H(CCHH)	C(CCN)(H)3	C(NC[6a]H)(CH3)(CCC)	H(CCHH)	109.8800	1.410	48	109.8800	1.988	48	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]H)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]H)(CH3)(CCH)	H(CCHH)	109.4906	0.455	196	109.4906	0.207	196	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]H)(CH3)(CCP)	H(CCHH)	C(CCN)(H)3	C(NC[6a]H)(CH3)(CCP)	H(CCHH)	109.4410	0.047	2	109.4410	0.002	2	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]H)(CH3)(CHP)	H(CCHH)	C(CCN)(H)3	C(NC[6a]H)(CH3)(CHP)	H(CCHH)	109.4620	0.033	3	109.4620	0.001	3	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Ir)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Ir)(CH3)(CCH)	H(CCHH)	109.7417	1.077	48	109.7417	1.160	48	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Li)(CH3)(CCC)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Li)(CH3)(CCC)	H(CCHH)	109.4705	0.026	12	109.4705	0.001	12	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Li)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Li)(CH3)(CCH)	H(CCHH)	109.7253	0.905	15	109.7253	0.819	15	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Mg)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Mg)(CH3)(CCH)	H(CCHH)	109.5604	0.593	485	109.5604	0.352	485	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Mg)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Mg)(CH3)(CCN)	H(CCHH)	109.4661	0.049	14	109.4661	0.002	14	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Mn)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Mn)(CH3)(CCH)	H(CCHH)	109.4763	0.039	33	109.4763	0.001	33	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Mn)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Mn)(CH3)(CCN)	H(CCHH)	109.4605	0.037	8	109.4605	0.001	8	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Mo)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Mo)(CH3)(CCH)	H(CCHH)	109.4676	0.034	42	109.4676	0.001	42	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Mo)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Mo)(CH3)(CCN)	H(CCHH)	109.4577	0.044	52	109.4577	0.002	52	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Nb)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Nb)(CH3)(CCH)	H(CCHH)	109.4750	0.000	1	109.4750	0.000	1	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Ni)(CH3)(CCC)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Ni)(CH3)(CCC)	H(CCHH)	110.8012	2.886	13	110.8012	8.329	13	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Ni)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Ni)(CH3)(CCH)	H(CCHH)	109.4500	0.252	210	109.4500	0.063	210	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Ni)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Ni)(CH3)(CCN)	H(CCHH)	109.4726	0.041	151	109.4726	0.002	151	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Ni)(CH3)(CHN)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Ni)(CH3)(CHN)	H(CCHH)	109.4695	0.019	4	109.4695	0.000	4	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Ni)(CH3)(CHP)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Ni)(CH3)(CHP)	H(CCHH)	109.4511	0.640	9	109.4511	0.410	9	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Os)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Os)(CH3)(CCH)	H(CCHH)	109.4944	0.036	5	109.4944	0.001	5	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Pb)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Pb)(CH3)(CCH)	H(CCHH)	109.4676	0.053	123	109.4676	0.003	123	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Pd)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Pd)(CH3)(CCH)	H(CCHH)	109.4655	0.046	115	109.4655	0.002	115	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Pd)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Pd)(CH3)(CCN)	H(CCHH)	109.6882	1.004	55	109.6882	1.008	55	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Pt)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Pt)(CH3)(CCH)	H(CCHH)	109.4615	0.038	22	109.4615	0.001	22	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Pt)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Pt)(CH3)(CCN)	H(CCHH)	109.4730	0.057	44	109.4730	0.003	44	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Re)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Re)(CH3)(CCH)	H(CCHH)	109.4668	0.047	87	109.4668	0.002	87	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Re)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Re)(CH3)(CCN)	H(CCHH)	109.4813	0.043	23	109.4813	0.002	23	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Rh)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Rh)(CH3)(CCH)	H(CCHH)	109.6416	0.636	73	109.6416	0.404	73	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Rh)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Rh)(CH3)(CCN)	H(CCHH)	109.4694	0.045	9	109.4694	0.002	9	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Ru)(CH3)(CCC)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Ru)(CH3)(CCC)	H(CCHH)	109.4570	0.013	5	109.4570	0.000	5	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Ru)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Ru)(CH3)(CCH)	H(CCHH)	109.4780	0.034	61	109.4780	0.001	61	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Ru)(CH3)(CCO)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Ru)(CH3)(CCO)	H(CCHH)	109.4658	0.017	5	109.4658	0.000	5	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]S)(CH3)(CHI)	H(CCHH)	C(CCN)(H)3	C(NC[6a]S)(CH3)(CHI)	H(CCHH)	109.5143	0.037	3	109.5143	0.001	3	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Si)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Si)(CH3)(CCH)	H(CCHH)	109.4823	0.026	3	109.4823	0.001	3	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Sn)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Sn)(CH3)(CCH)	H(CCHH)	109.4776	0.049	127	109.4776	0.002	127	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]V)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]V)(CH3)(CCH)	H(CCHH)	109.4605	0.035	8	109.4605	0.001	8	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Zn)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Zn)(CH3)(CCH)	H(CCHH)	109.6083	1.061	280	109.6083	1.126	280	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Zn)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Zn)(CH3)(CCN)	H(CCHH)	109.4663	0.048	37	109.4663	0.002	37	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Zn)(CH3)(CCO)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Zn)(CH3)(CCO)	H(CCHH)	109.4550	0.007	2	109.4550	0.000	2	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NCaC)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NCaC)(CH3)(CCH)	H(CCHH)	109.4685	0.037	2	109.4685	0.001	2	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NCaN)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NCaN)(CH3)(CCH)	H(CCHH)	109.4740	0.027	7	109.4740	0.001	7	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NCdN)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NCdN)(CH3)(CCN)	H(CCHH)	109.4760	0.041	3	109.4760	0.002	3	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NCoC)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NCoC)(CH3)(CCH)	H(CCHH)	109.4689	0.038	39	109.4689	0.001	39	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NCoC)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NCoC)(CH3)(CCN)	H(CCHH)	109.4701	0.105	86	109.4701	0.011	86	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NCoC)(CH3)(COO)	H(CCHH)	C(CCN)(H)3	C(NCoC)(CH3)(COO)	H(CCHH)	109.4734	0.045	19	109.4734	0.002	19	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NCoH)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NCoH)(CH3)(CCH)	H(CCHH)	109.4741	0.026	7	109.4741	0.001	7	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NCoN)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NCoN)(CH3)(CCN)	H(CCHH)	109.4580	0.030	5	109.4580	0.001	5	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NCoO)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NCoO)(CH3)(CCN)	H(CCHH)	109.4737	0.167	590	109.4737	0.028	590	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NCoO)(CH3)(CCO)	H(CCHH)	C(CCN)(H)3	C(NCoO)(CH3)(CCO)	H(CCHH)	109.4633	0.043	3	109.4633	0.002	3	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NCrC)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NCrC)(CH3)(CCH)	H(CCHH)	109.4642	0.040	9	109.4642	0.002	9	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NCrN)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NCrN)(CH3)(CCN)	H(CCHH)	109.4730	0.040	3	109.4730	0.002	3	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NCrO)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NCrO)(CH3)(CCN)	H(CCHH)	109.4560	0.028	4	109.4560	0.001	4	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NCuC)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NCuC)(CH3)(CCH)	H(CCHH)	109.5322	0.423	159	109.5322	0.179	159	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NCuC)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NCuC)(CH3)(CCN)	H(CCHH)	110.3776	5.228	26	110.3776	27.329	26	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NCuN)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NCuN)(CH3)(CCH)	H(CCHH)	109.4578	0.040	4	109.4578	0.002	4	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NCuN)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NCuN)(CH3)(CCN)	H(CCHH)	109.6883	0.880	56	109.6883	0.775	56	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NCuO)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NCuO)(CH3)(CCN)	H(CCHH)	110.1449	2.378	33	110.1449	5.655	33	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NCuO)(CH3)(COO)	H(CCHH)	C(CCN)(H)3	C(NCuO)(CH3)(COO)	H(CCHH)	109.4403	0.018	3	109.4403	0.000	3	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NFeC)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NFeC)(CH3)(CCH)	H(CCHH)	109.5796	0.897	94	109.5796	0.804	94	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NFeC)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NFeC)(CH3)(CCN)	H(CCHH)	109.4720	0.037	50	109.4720	0.001	50	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NFeN)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NFeN)(CH3)(CCH)	H(CCHH)	109.4658	0.028	5	109.4658	0.001	5	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NFeN)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NFeN)(CH3)(CCN)	H(CCHH)	109.4460	0.025	4	109.4460	0.001	4	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NFeO)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NFeO)(CH3)(CCN)	H(CCHH)	109.5153	0.762	84	109.5153	0.581	84	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NFeO)(CH3)(CNO)	H(CCHH)	C(CCN)(H)3	C(NFeO)(CH3)(CNO)	H(CCHH)	109.4352	0.029	5	109.4352	0.001	5	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NIrC)(CH3)(COO)	H(CCHH)	C(CCN)(H)3	C(NIrC)(CH3)(COO)	H(CCHH)	109.4483	0.036	3	109.4483	0.001	3	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NIrH)(CH3)(CCC)	H(CCHH)	C(CCN)(H)3	C(NIrH)(CH3)(CCC)	H(CCHH)	109.4504	0.030	7	109.4504	0.001	7	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NIrO)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NIrO)(CH3)(CCN)	H(CCHH)	109.9354	1.317	16	109.9354	1.735	16	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NLiC)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NLiC)(CH3)(CCH)	H(CCHH)	109.4399	0.040	9	109.4399	0.002	9	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NLiC)(CH3)(COO)	H(CCHH)	C(CCN)(H)3	C(NLiC)(CH3)(COO)	H(CCHH)	109.4826	0.037	5	109.4826	0.001	5	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NMgC)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NMgC)(CH3)(CCH)	H(CCHH)	110.3548	1.644	29	110.3548	2.703	29	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NMgN)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NMgN)(CH3)(CCH)	H(CCHH)	110.9980	0.369	3	110.9980	0.136	3	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NMnC)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NMnC)(CH3)(CCH)	H(CCHH)	109.4592	0.045	23	109.4592	0.002	23	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NMnN)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NMnN)(CH3)(CCN)	H(CCHH)	109.1675	1.363	6	109.1675	1.859	6	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NMnO)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NMnO)(CH3)(CCN)	H(CCHH)	108.5738	0.785	6	108.5738	0.616	6	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NMoN)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NMoN)(CH3)(CCH)	H(CCHH)	109.4900	0.018	8	109.4900	0.000	8	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NN[5]H)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NN[5]H)(CH3)(CCH)	H(CCHH)	109.4977	0.042	6	109.4977	0.002	6	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NN[5a]H)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NN[5a]H)(CH3)(CCH)	H(CCHH)	109.2743	2.197	3	109.2743	4.826	3	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NNb[3,3]C[6a])(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NNb[3,3]C[6a])(CH3)(CCH)	H(CCHH)	109.4775	0.008	2	109.4775	0.000	2	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NNb[5x3]C[6a])(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NNb[5x3]C[6a])(CH3)(CCH)	H(CCHH)	109.4635	0.008	2	109.4635	0.000	2	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NNiC)(CH3)(CCC)	H(CCHH)	C(CCN)(H)3	C(NNiC)(CH3)(CCC)	H(CCHH)	109.4646	0.086	17	109.4646	0.007	17	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NNiC)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NNiC)(CH3)(CCH)	H(CCHH)	109.4689	0.037	58	109.4689	0.001	58	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NNiC)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NNiC)(CH3)(CCN)	H(CCHH)	109.4771	0.041	41	109.4771	0.002	41	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NNiN)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NNiN)(CH3)(CCH)	H(CCHH)	109.4683	0.034	7	109.4683	0.001	7	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NNiN)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NNiN)(CH3)(CCN)	H(CCHH)	109.4680	0.049	53	109.4680	0.002	53	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NNiO)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NNiO)(CH3)(CCN)	H(CCHH)	109.4835	0.058	68	109.4835	0.003	68	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NNiO)(CH3)(CCO)	H(CCHH)	C(CCN)(H)3	C(NNiO)(CH3)(CCO)	H(CCHH)	109.4784	0.035	16	109.4784	0.001	16	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NNiO)(CH3)(CNN)	H(CCHH)	C(CCN)(H)3	C(NNiO)(CH3)(CNN)	H(CCHH)	109.4690	0.020	6	109.4690	0.000	6	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NNiO)(CH3)(CNO)	H(CCHH)	C(CCN)(H)3	C(NNiO)(CH3)(CNO)	H(CCHH)	109.9782	1.212	34	109.9782	1.470	34	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NPdC)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NPdC)(CH3)(CCH)	H(CCHH)	109.4688	0.029	15	109.4688	0.001	15	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NPdN)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NPdN)(CH3)(CCH)	H(CCHH)	109.4760	0.033	6	109.4760	0.001	6	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NPtC)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NPtC)(CH3)(CCN)	H(CCHH)	109.4613	0.041	6	109.4613	0.002	6	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NPtO)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NPtO)(CH3)(CCN)	H(CCHH)	109.4737	0.039	4	109.4737	0.002	4	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NPtO)(CH3)(CHH)	H(CCHH)	C(CCN)(H)3	C(NPtO)(CH3)(CHH)	H(CCHH)	109.9628	4.346	6	109.9628	18.888	6	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NReC)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NReC)(CH3)(CCH)	H(CCHH)	109.4786	0.064	10	109.4786	0.004	10	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NRhN)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NRhN)(CH3)(CCN)	H(CCHH)	109.5077	0.288	6	109.5077	0.083	6	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NRuH)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NRuH)(CH3)(CCH)	H(CCHH)	109.4440	0.055	2	109.4440	0.003	2	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NRuH)(CH3)(CCO)	H(CCHH)	C(CCN)(H)3	C(NRuH)(CH3)(CCO)	H(CCHH)	109.4607	0.024	6	109.4607	0.001	6	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NSnC)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NSnC)(CH3)(CCH)	H(CCHH)	109.4593	0.060	24	109.4593	0.004	24	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NSnN)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NSnN)(CH3)(CCH)	H(CCHH)	109.4530	0.063	3	109.4530	0.004	3	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NSnN)(CH3)(COO)	H(CCHH)	C(CCN)(H)3	C(NSnN)(CH3)(COO)	H(CCHH)	109.4597	0.032	3	109.4597	0.001	3	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NSnO)(CH3)(COO)	H(CCHH)	C(CCN)(H)3	C(NSnO)(CH3)(COO)	H(CCHH)	109.4624	0.035	7	109.4624	0.001	7	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NTeO)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NTeO)(CH3)(CCH)	H(CCHH)	109.4690	0.043	6	109.4690	0.002	6	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NZnC)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NZnC)(CH3)(CCH)	H(CCHH)	109.5657	1.670	115	109.5657	2.788	115	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NZnC)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NZnC)(CH3)(CCN)	H(CCHH)	109.4633	0.030	6	109.4633	0.001	6	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NZnC)(CH3)(COS)	H(CCHH)	C(CCN)(H)3	C(NZnC)(CH3)(COS)	H(CCHH)	109.4676	0.033	5	109.4676	0.001	5	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NZnH)(CH3)(CCC)	H(CCHH)	C(CCN)(H)3	C(NZnH)(CH3)(CCC)	H(CCHH)	109.4717	0.046	3	109.4717	0.002	3	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NZnN)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NZnN)(CH3)(CCH)	H(CCHH)	109.5287	0.093	3	109.5287	0.009	3	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NZnN)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NZnN)(CH3)(CCN)	H(CCHH)	109.7440	0.751	41	109.7440	0.564	41	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NZnO)(CH3)(CCN)	H(CCHH)	C(CCN)(H)3	C(NZnO)(CH3)(CCN)	H(CCHH)	109.4887	0.068	3	109.4887	0.005	3	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(H)3	C(NZrH)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NZrH)(CH3)(CCH)	H(CCHH)	109.4915	0.037	2	109.4915	0.001	2	109.5365	0.498	6422	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-3:	C-4:	C(CNN)(H)3	C(NAlC)(CH3)(NCC)	H(CCHH)	C(CNN)(H)3	C(NAlC)(CH3)(NCC)	H(CCHH)	109.4687	0.168	3	109.4687	0.028	3	109.5170	0.157	58	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-3:	C-4:	C(CNN)(H)3	C(NB[3x3,3x5,12x6]H)(CH3)(NCC)	H(CCHH)	C(CNN)(H)3	C(NB[3x3,3x5,12x6]H)(CH3)(NCC)	H(CCHH)	109.5033	0.023	3	109.5033	0.001	3	109.5170	0.157	58	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-3:	C-4:	C(CNN)(H)3	C(NB[3x3,3x5,12x6]H)(CH3)(NCH)	H(CCHH)	C(CNN)(H)3	C(NB[3x3,3x5,12x6]H)(CH3)(NCH)	H(CCHH)	109.5110	0.033	3	109.5110	0.001	3	109.5170	0.157	58	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-3:	C-4:	C(CNN)(H)3	C(NC[6a]H)(CH3)(NHH)	H(CCHH)	C(CNN)(H)3	C(NC[6a]H)(CH3)(NHH)	H(CCHH)	109.4737	0.024	4	109.4737	0.001	4	109.5170	0.157	58	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-3:	C-4:	C(CNN)(H)3	C(NCrH)(CH3)(NCH)	H(CCHH)	C(CNN)(H)3	C(NCrH)(CH3)(NCH)	H(CCHH)	109.5186	0.024	5	109.5186	0.001	5	109.5170	0.157	58	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-3:	C-4:	C(CNN)(H)3	C(NPdH)(CH3)(NCH)	H(CCHH)	C(CNN)(H)3	C(NPdH)(CH3)(NCH)	H(CCHH)	109.8357	1.277	6	109.8357	1.630	6	109.5170	0.157	58	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-3:	C-4:	C(CNN)(H)3	C(NPdN)(CH3)(NHN)	H(CCHH)	C(CNN)(H)3	C(NPdN)(CH3)(NHN)	H(CCHH)	109.4920	0.055	2	109.4920	0.003	2	109.5170	0.157	58	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-3:	C-4:	C(CNN)(H)3	C(NPtH)(CH3)(NCC)	H(CCHH)	C(CNN)(H)3	C(NPtH)(CH3)(NCC)	H(CCHH)	109.4620	0.025	2	109.4620	0.001	2	109.5170	0.157	58	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-3:	C-4:	C(CNN)(H)3	C(NPtH)(CH3)(NCH)	H(CCHH)	C(CNN)(H)3	C(NPtH)(CH3)(NCH)	H(CCHH)	109.4693	0.040	3	109.4693	0.002	3	109.5170	0.157	58	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-3:	C-4:	C(CNN)(H)3	C(NPtO)(CH3)(NHH)	H(CCHH)	C(CNN)(H)3	C(NPtO)(CH3)(NHH)	H(CCHH)	109.4343	0.042	3	109.4343	0.002	3	109.5170	0.157	58	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-3:	C-4:	C(CNN)(H)3	C(NReH)(CH3)(NCH)	H(CCHH)	C(CNN)(H)3	C(NReH)(CH3)(NCH)	H(CCHH)	109.4847	0.040	6	109.4847	0.002	6	109.5170	0.157	58	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-3:	C-4:	C(CNN)(H)3	C(NReH)(CH3)(NHH)	H(CCHH)	C(CNN)(H)3	C(NReH)(CH3)(NHH)	H(CCHH)	109.4720	0.037	3	109.4720	0.001	3	109.5170	0.157	58	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-3:	C-4:	C(CNN)(H)3	C(NRuH)(CH3)(NCH)	H(CCHH)	C(CNN)(H)3	C(NRuH)(CH3)(NCH)	H(CCHH)	109.4895	0.052	6	109.4895	0.003	6	109.5170	0.157	58	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-3:	C-4:	C(CNN)(H)3	C(NTiH)(CH3)(NCC)	H(CCHH)	C(CNN)(H)3	C(NTiH)(CH3)(NCC)	H(CCHH)	109.4450	0.017	3	109.4450	0.000	3	109.5170	0.157	58	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:N-3:	C-4:	C(CNN)(H)3	C(NZnO)(CH3)(NHH)	H(CCHH)	C(CNN)(H)3	C(NZnO)(CH3)(NHH)	H(CCHH)	109.4698	0.024	6	109.4698	0.001	6	109.5170	0.157	58	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:C-3:	C-4:	C(CN[5]C)(H)3	C(N[5]C[5,6a]Ga[5])(CH3)(CCN)	H(CCHH)	C(CN[5]C)(H)3	C(N[5]C[5,6a]Ga[5])(CH3)(CCN)	H(CCHH)	109.4563	0.057	3	109.4563	0.003	3	109.8025	3.918	6	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:C-3:	C-4:	C(CN[5]C)(H)3	C(N[5]C[5]2)(CH3)(CCH)	H(CCHH)	C(CN[5]C)(H)3	C(N[5]C[5]2)(CH3)(CCH)	H(CCHH)	110.1487	3.071	3	110.1487	9.433	3	109.8025	3.918	6	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:N-3:	C-4:	C(CN[5]N)(H)3	C(N[5]C[5]2)(CH3)(NHH)	H(CCHH)	C(CN[5]N)(H)3	C(N[5]C[5]2)(CH3)(NHH)	H(CCHH)	109.4477	0.042	3	109.4477	0.002	3	109.4477	0.002	3	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N[5a]-3:C-4:C-3:	C-4:	C(CN[5a]C)(H)3	C(N[5a]C[5a,6a]C[5a])(CH3)(CHH)	H(CCHH)	C(CN[5a]C)(H)3	C(N[5a]C[5a,6a]C[5a])(CH3)(CHH)	H(CCHH)	110.3131	1.453	8	110.3131	2.111	8	110.3131	2.111	8	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	N[6]-3:C-4:N-3:	C-4:	C(CN[6]N)(H)3	C(N[6]C[6]2)(CH3)(NHH)	H(CCHH)	C(CN[6]N)(H)3	C(N[6]C[6]2)(CH3)(NHH)	H(CCHH)	109.4915	0.019	2	109.4915	0.000	2	109.4915	0.000	2	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:C-3:	C-4:	C(CCO)(H)3	C(OBa2)(CH3)(CCH)	H(CCHH)	C(CCO)(H)3	C(OBa2)(CH3)(CCH)	H(CCHH)	109.4510	0.025	3	109.4510	0.001	3	109.5630	0.644	118	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:C-3:	C-4:	C(CCO)(H)3	C(OBaCo)(CH3)(CCH)	H(CCHH)	C(CCO)(H)3	C(OBaCo)(CH3)(CCH)	H(CCHH)	109.4607	0.049	3	109.4607	0.002	3	109.5630	0.644	118	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:C-3:	C-4:	C(CCO)(H)3	C(OCdNi)(CH3)(CCH)	H(CCHH)	C(CCO)(H)3	C(OCdNi)(CH3)(CCH)	H(CCHH)	109.4652	0.065	6	109.4652	0.004	6	109.5630	0.644	118	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:C-3:	C-4:	C(CCO)(H)3	C(OCo2)(CH3)(CCH)	H(CCHH)	C(CCO)(H)3	C(OCo2)(CH3)(CCH)	H(CCHH)	109.4731	0.032	15	109.4731	0.001	15	109.5630	0.644	118	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:C-3:	C-4:	C(CCO)(H)3	C(OCoLi)(CH3)(CCH)	H(CCHH)	C(CCO)(H)3	C(OCoLi)(CH3)(CCH)	H(CCHH)	109.4758	0.038	8	109.4758	0.001	8	109.5630	0.644	118	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:C-3:	C-4:	C(CCO)(H)3	C(OFe2)(CH3)(CCH)	H(CCHH)	C(CCO)(H)3	C(OFe2)(CH3)(CCH)	H(CCHH)	109.4677	0.055	3	109.4677	0.003	3	109.5630	0.644	118	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:C-3:	C-4:	C(CCO)(H)3	C(OFeLi)(CH3)(CCH)	H(CCHH)	C(CCO)(H)3	C(OFeLi)(CH3)(CCH)	H(CCHH)	109.4615	0.027	4	109.4615	0.001	4	109.5630	0.644	118	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:C-3:	C-4:	C(CCO)(H)3	C(OLi2)(CH3)(CCC)	H(CCHH)	C(CCO)(H)3	C(OLi2)(CH3)(CCC)	H(CCHH)	109.4520	0.045	5	109.4520	0.002	5	109.5630	0.644	118	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:C-3:	C-4:	C(CCO)(H)3	C(OLi2)(CH3)(CCH)	H(CCHH)	C(CCO)(H)3	C(OLi2)(CH3)(CCH)	H(CCHH)	109.4810	0.023	5	109.4810	0.001	5	109.5630	0.644	118	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:C-3:	C-4:	C(CCO)(H)3	C(OLiMg)(CH3)(CCH)	H(CCHH)	C(CCO)(H)3	C(OLiMg)(CH3)(CCH)	H(CCHH)	109.4745	0.019	4	109.4745	0.000	4	109.5630	0.644	118	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:C-3:	C-4:	C(CCO)(H)3	C(OLiNi)(CH3)(CCH)	H(CCHH)	C(CCO)(H)3	C(OLiNi)(CH3)(CCH)	H(CCHH)	109.4680	0.000	1	109.4680	0.000	1	109.5630	0.644	118	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:C-3:	C-4:	C(CCO)(H)3	C(OMg2)(CH3)(CCH)	H(CCHH)	C(CCO)(H)3	C(OMg2)(CH3)(CCH)	H(CCHH)	109.4777	0.033	17	109.4777	0.001	17	109.5630	0.644	118	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:C-3:	C-4:	C(CCO)(H)3	C(ONi2)(CH3)(CCH)	H(CCHH)	C(CCO)(H)3	C(ONi2)(CH3)(CCH)	H(CCHH)	110.1804	2.214	15	110.1804	4.901	15	109.5630	0.644	118	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:C-3:	C-4:	C(CCO)(H)3	C(ORu2)(CH3)(CCH)	H(CCHH)	C(CCO)(H)3	C(ORu2)(CH3)(CCH)	H(CCHH)	109.5427	0.058	3	109.5427	0.003	3	109.5630	0.644	118	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:C-3:	C-4:	C(CCO)(H)3	C(OZn2)(CH3)(CCH)	H(CCHH)	C(CCO)(H)3	C(OZn2)(CH3)(CCH)	H(CCHH)	109.4718	0.042	26	109.4718	0.002	26	109.5630	0.644	118	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	P-3:C-4:C-3:	C-4:	C(CCP)(H)3	C(PC[6a]2)(CH3)(CHH)	H(CCHH)	C(CCP)(H)3	C(PC[6a]2)(CH3)(CHH)	H(CCHH)	109.4977	0.011	3	109.4977	0.000	3	109.4977	0.000	3	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	S-3:C-4:C-3:	C-4:	C(CCS)(H)3	C(SFeNi)(CH3)(CCS)	H(CCHH)	C(CCS)(H)3	C(SFeNi)(CH3)(CCS)	H(CCHH)	109.5204	0.035	5	109.5204	0.001	5	109.4358	0.018	25	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	S-3:C-4:C-3:	C-4:	C(CCS)(H)3	C(SMo2)(CH3)(CCS)	H(CCHH)	C(CCS)(H)3	C(SMo2)(CH3)(CCS)	H(CCHH)	109.3442	0.192	9	109.3442	0.037	9	109.4358	0.018	25	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	S-3:C-4:C-3:	C-4:	C(CCS)(H)3	C(SNiC)(CH3)(CCS)	H(CCHH)	C(CCS)(H)3	C(SNiC)(CH3)(CCS)	H(CCHH)	109.4703	0.051	6	109.4703	0.003	6	109.4358	0.018	25	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:H-1:	S-3:C-4:C-3:	C-4:	C(CCS)(H)3	C(SPd2)(CH3)(CCS)	H(CCHH)	C(CCS)(H)3	C(SPd2)(CH3)(CCS)	H(CCHH)	109.4748	0.020	5	109.4748	0.000	5	109.4358	0.018	25	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:3:	4:	C-3:H-1:H-1:I-1:	C-3:C-4:C-3:	C-4:	C(CCC)(H)2(I)	C(CC[6a]H)(CHHI)(COO)	H(CCHI)	C(CCC)(H)2(I)	C(CC[6a]H)(CHHI)(COO)	H(CCHI)	109.2373	0.126	3	109.2373	0.016	3	109.2373	0.016	3	109.5388	0.575	7588	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:Cl-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(Cl)(H)2	C(CC[3]Cl)(CClHH)(CH3)	H(CClCH)	C(CCC)(Cl)(H)2	C(CC[3]Cl)(CClHH)(CH3)	H(CClCH)	109.9070	0.008	2	109.9070	0.000	2	109.9070	0.000	2	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[3]Cl)(CClHH)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[3]Cl)(CClHH)(CH3)	H(CCHH)	109.4880	0.059	3	109.4880	0.003	3	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[3]H)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CC[3]H)(CH3)2	H(CCHH)	109.4862	0.040	34	109.4862	0.002	34	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[3]H)(CHHS)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[3]H)(CHHS)(CH3)	H(CCHH)	109.4706	0.032	5	109.4706	0.001	5	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[3]O)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CC[3]O)(CH3)2	H(CCHH)	109.4782	0.029	5	109.4782	0.001	5	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[4]H)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CC[4]H)(CH3)2	H(CCHH)	109.4558	0.029	10	109.4558	0.001	10	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[5]Br)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CC[5]Br)(CH3)2	H(CCHH)	109.4906	0.045	5	109.4906	0.002	5	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[5]C)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CC[5]C)(CH3)2	H(CCHH)	110.0575	2.034	22	110.0575	4.135	22	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[5]Cl)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CC[5]Cl)(CH3)2	H(CCHH)	109.4911	0.048	11	109.4911	0.002	11	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[5]H)(CCCH)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[5]H)(CCCH)(CH3)	H(CCHH)	109.4710	0.006	2	109.4710	0.000	2	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[5]H)(CCHH)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[5]H)(CCHH)(CH3)	H(CCHH)	110.6222	2.466	28	110.6222	6.079	28	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[5]H)(CCHO)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[5]H)(CCHO)(CH3)	H(CCHH)	109.4695	0.024	31	109.4695	0.001	31	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[5]H)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CC[5]H)(CH3)2	H(CCHH)	109.7679	0.906	73	109.7679	0.821	73	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[5]H)(CHHO)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[5]H)(CHHO)(CH3)	H(CCHH)	109.4657	0.047	6	109.4657	0.002	6	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[5]H)(CHHP)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[5]H)(CHHP)(CH3)	H(CCHH)	109.4909	0.039	11	109.4909	0.002	11	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[5a]H)(CCCH)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[5a]H)(CCCH)(CH3)	H(CCHH)	109.4800	0.000	1	109.4800	0.000	1	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[5a]H)(CCHH)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[5a]H)(CCHH)(CH3)	H(CCHH)	109.4860	0.045	7	109.4860	0.002	7	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[5a]H)(CCHO)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[5a]H)(CCHO)(CH3)	H(CCHH)	109.7055	0.847	16	109.7055	0.718	16	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[5a]H)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CC[5a]H)(CH3)2	H(CCHH)	109.4537	0.204	14	109.4537	0.041	14	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[6,6]H)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CC[6,6]H)(CH3)2	H(CCHH)	111.2232	2.051	6	111.2232	4.205	6	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[6]C)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CC[6]C)(CH3)2	H(CCHH)	109.4569	0.036	9	109.4569	0.001	9	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[6]H)(CCCH)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6]H)(CCCH)(CH3)	H(CCHH)	109.4803	0.041	3	109.4803	0.002	3	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[6]H)(CCHH)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6]H)(CCHH)(CH3)	H(CCHH)	109.4059	1.777	27	109.4059	3.157	27	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[6]H)(CCHO)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6]H)(CCHO)(CH3)	H(CCHH)	109.1300	3.361	3	109.1300	11.294	3	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[6]H)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CC[6]H)(CH3)2	H(CCHH)	109.4711	0.037	85	109.4711	0.001	85	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[6]H)(CHHO)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6]H)(CHHO)(CH3)	H(CCHH)	109.4610	0.026	9	109.4610	0.001	9	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[6]H)(CHHP)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6]H)(CHHP)(CH3)	H(CCHH)	109.4970	0.067	3	109.4970	0.004	3	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[6a]2)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CC[6a]2)(CH3)2	H(CCHH)	109.4720	0.033	7	109.4720	0.001	7	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[6a]B[5])(CCFF)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6a]B[5])(CCFF)(CH3)	H(CCHH)	109.4773	0.032	3	109.4773	0.001	3	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[6a]C)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CC[6a]C)(CH3)2	H(CCHH)	109.4728	0.045	6	109.4728	0.002	6	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[6a]C)(CHNP)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6a]C)(CHNP)(CH3)	H(CCHH)	109.4985	0.009	2	109.4985	0.000	2	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[6a]C[5])(CH3)2	H(CCHH)	C(CCC)(H)3	C(CC[6a]C[5])(CH3)2	H(CCHH)	109.4854	0.044	5	109.4854	0.002	5	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[6a]Cl)(CF3)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6a]Cl)(CF3)(CH3)	H(CCHH)	109.5433	0.017	3	109.5433	0.000	3	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[6a]Cl)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CC[6a]Cl)(CH3)2	H(CCHH)	110.2000	2.257	6	110.2000	5.092	6	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[6a]H)(CC3)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6a]H)(CC3)(CH3)	H(CCHH)	109.4793	0.034	3	109.4793	0.001	3	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[6a]H)(CCHH)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6a]H)(CCHH)(CH3)	H(CCHH)	109.3270	0.224	3	109.3270	0.050	3	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[6a]H)(CFeHH)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6a]H)(CFeHH)(CH3)	H(CCHH)	109.4810	0.024	6	109.4810	0.001	6	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[6a]H)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CC[6a]H)(CH3)2	H(CCHH)	110.1011	1.953	8	110.1011	3.816	8	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[6a]H)(CHHN)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6a]H)(CHHN)(CH3)	H(CCHH)	109.4855	0.006	2	109.4855	0.000	2	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[6a]H)(CHHO)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6a]H)(CHHO)(CH3)	H(CCHH)	109.4755	0.032	6	109.4755	0.001	6	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[6a]N)(CCHH)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6a]N)(CCHH)(CH3)	H(CCHH)	109.4990	0.049	3	109.4990	0.002	3	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[6a]N)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CC[6a]N)(CH3)2	H(CCHH)	109.7388	0.733	18	109.7388	0.538	18	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CCrH)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CCrH)(CH3)2	H(CCHH)	109.4801	0.041	8	109.4801	0.002	8	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CFeC)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CFeC)(CH3)2	H(CCHH)	109.4900	0.026	5	109.4900	0.001	5	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CIrC)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CIrC)(CH3)2	H(CCHH)	109.4420	0.046	6	109.4420	0.002	6	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CIrH)(CC3)(CH3)	H(CCHH)	C(CCC)(H)3	C(CIrH)(CC3)(CH3)	H(CCHH)	109.4927	0.018	3	109.4927	0.000	3	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CN[4]C)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CN[4]C)(CH3)2	H(CCHH)	111.2862	2.800	6	111.2862	7.838	6	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CN[5a]C)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CN[5a]C)(CH3)2	H(CCHH)	109.4850	0.015	4	109.4850	0.000	4	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CN[6]H)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CN[6]H)(CH3)2	H(CCHH)	109.4708	0.026	4	109.4708	0.001	4	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(COsC)(CH3)2	H(CCHH)	C(CCC)(H)3	C(COsC)(CH3)2	H(CCHH)	109.4817	0.043	12	109.4817	0.002	12	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CPdC)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CPdC)(CH3)2	H(CCHH)	109.5055	0.059	6	109.5055	0.004	6	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CPtC)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CPtC)(CH3)2	H(CCHH)	109.4672	0.030	12	109.4672	0.001	12	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CRuC)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CRuC)(CH3)2	H(CCHH)	109.4697	0.033	9	109.4697	0.001	9	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CSiH)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CSiH)(CH3)2	H(CCHH)	109.4935	0.048	4	109.4935	0.002	4	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(H)3	C(CZnH)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CZnH)(CH3)2	H(CCHH)	110.6920	2.113	20	110.6920	4.466	20	109.6831	1.207	609	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:C-4:P-4:	C-4:	C(CCP)(H)3	C(CFeC)(CH3)(PC3)	H(CCHH)	C(CCP)(H)3	C(CFeC)(CH3)(PC3)	H(CCHH)	109.4700	0.006	2	109.4700	0.000	2	109.4700	0.000	2	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:P-4:C-4:	C-4:	C(CCP)(H)3	C(CC[6a]2)(PAuCC)(CH3)	H(CCHH)	C(CCP)(H)3	C(CC[6a]2)(PAuCC)(CH3)	H(CCHH)	109.4753	0.021	3	109.4753	0.000	3	109.4753	0.000	3	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:S-4:C-4:	C-4:	C(CCS)(H)3	C(CC[5a]H)(SCOO)(CH3)	H(CCHH)	C(CCS)(H)3	C(CC[5a]H)(SCOO)(CH3)	H(CCHH)	110.2982	1.973	6	110.2982	3.891	6	110.2982	3.891	6	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:Si-4:C-4:	C-4:	C(CSiC)(H)3	C(CC[6a]B)(SiC3)(CH3)	H(CCHH)	C(CSiC)(H)3	C(CC[6a]B)(SiC3)(CH3)	H(CCHH)	109.4823	0.033	7	109.4823	0.001	7	109.4767	0.001	22	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C-3:Si-4:C-4:	C-4:	C(CSiC)(H)3	C(CC[6a]C)(SiC3)(CH3)	H(CCHH)	C(CSiC)(H)3	C(CC[6a]C)(SiC3)(CH3)	H(CCHH)	109.4741	0.028	15	109.4741	0.001	15	109.4767	0.001	22	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[3]-3:C-4:C-4:	C-4:	C(CC[3]C)(H)3	C(C[3]C[3]2)(CH3)2	H(CCHH)	C(CC[3]C)(H)3	C(C[3]C[3]2)(CH3)2	H(CCHH)	109.4852	0.037	5	109.4852	0.001	5	109.4852	0.001	5	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[4]-3:C-4:C-4:	C-4:	C(CC[4]C)(H)3	C(C[4]C[4,5]C[4])(CC[6]HH)(CH3)	H(CCHH)	C(CC[4]C)(H)3	C(C[4]C[4,5]C[4])(CC[6]HH)(CH3)	H(CCHH)	109.4855	0.033	2	109.4855	0.001	2	109.4715	0.003	28	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[4]-3:C-4:C-4:	C-4:	C(CC[4]C)(H)3	C(C[4]C[4,5]C[4])(CH3)2	H(CCHH)	C(CC[4]C)(H)3	C(C[4]C[4,5]C[4])(CH3)2	H(CCHH)	109.4592	0.077	5	109.4592	0.006	5	109.4715	0.003	28	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[4]-3:C-4:C-4:	C-4:	C(CC[4]C)(H)3	C(C[4]C[4,5]C[4])(CHHN)(CH3)	H(CCHH)	C(CC[4]C)(H)3	C(C[4]C[4,5]C[4])(CHHN)(CH3)	H(CCHH)	109.4697	0.014	3	109.4697	0.000	3	109.4715	0.003	28	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[4]-3:C-4:C-4:	C-4:	C(CC[4]C)(H)3	C(C[4]C[4]2)(CCHH)(CH3)	H(CCHH)	C(CC[4]C)(H)3	C(C[4]C[4]2)(CCHH)(CH3)	H(CCHH)	109.4710	0.079	11	109.4710	0.006	11	109.4715	0.003	28	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[4]-3:C-4:C-4:	C-4:	C(CC[4]C)(H)3	C(C[4]C[4]2)(CH3)2	H(CCHH)	C(CC[4]C)(H)3	C(C[4]C[4]2)(CH3)2	H(CCHH)	109.4815	0.039	4	109.4815	0.001	4	109.4715	0.003	28	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[4]-3:C-4:C-4:	C-4:	C(CC[4]C)(H)3	C(C[4]C[4]S[4])(CH3)2	H(CCHH)	C(CC[4]C)(H)3	C(C[4]C[4]S[4])(CH3)2	H(CCHH)	109.4727	0.017	3	109.4727	0.000	3	109.4715	0.003	28	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[5,5]-3:C-4:C-4:	C-4:	C(CC[5,5]C)(H)3	C(C[5,5]C[3,5,5]2)(CH3)2	H(CCHH)	C(CC[5,5]C)(H)3	C(C[5,5]C[3,5,5]2)(CH3)2	H(CCHH)	109.4745	0.020	11	109.4745	0.000	11	109.4664	0.001	45	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[5,5]-3:C-4:C-4:	C-4:	C(CC[5,5]C)(H)3	C(C[5,5]C[5,5,6]2)(CH3)2	H(CCHH)	C(CC[5,5]C)(H)3	C(C[5,5]C[5,5,6]2)(CH3)2	H(CCHH)	109.4639	0.029	34	109.4639	0.001	34	109.4664	0.001	45	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[5,6]-3:C-4:C-4:	C-4:	C(CC[5,6]C)(H)3	C(C[5,6]C[5,5,6]2)(CH3)2	H(CCHH)	C(CC[5,6]C)(H)3	C(C[5,6]C[5,5,6]2)(CH3)2	H(CCHH)	109.4672	0.040	6	109.4672	0.002	6	109.4647	0.001	12	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[5,6]-3:C-4:C-4:	C-4:	C(CC[5,6]C)(H)3	C(C[5,6]C[5,6]2)(CH3)2	H(CCHH)	C(CC[5,6]C)(H)3	C(C[5,6]C[5,6]2)(CH3)2	H(CCHH)	109.4622	0.037	6	109.4622	0.001	6	109.4647	0.001	12	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:B-4:C-4:	C-4:	C(CC[5]B)(H)3	C(C[5]P[5]2)(BC[6a]2H)(CH3)	H(CCHH)	C(CC[5]B)(H)3	C(C[5]P[5]2)(BC[6a]2H)(CH3)	H(CCHH)	109.4770	0.048	3	109.4770	0.002	3	109.4770	0.002	3	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]B[5]S[5])(CCCP)(CH3)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]B[5]S[5])(CCCP)(CH3)	H(CCHH)	109.4895	0.009	2	109.4895	0.000	2	109.8175	1.757	381	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5,5]C[5])(CCHH)(CH3)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5,5]C[5])(CCHH)(CH3)	H(CCHH)	109.4937	0.037	3	109.4937	0.001	3	109.8175	1.757	381	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5,5]C[5])(CH3)2	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5,5]C[5])(CH3)2	H(CCHH)	110.0373	1.637	18	110.0373	2.680	18	109.8175	1.757	381	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5,5]P[5])(CH3)2	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5,5]P[5])(CH3)2	H(CCHH)	109.4731	0.044	27	109.4731	0.002	27	109.8175	1.757	381	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5])(CCHH)(CH3)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5])(CCHH)(CH3)	H(CCHH)	111.1363	1.665	3	111.1363	2.772	3	109.8175	1.757	381	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5])(CH3)2	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5])(CH3)2	H(CCHH)	110.2004	2.868	27	110.2004	8.223	27	109.8175	1.757	381	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5,6a]C[5])(CCCH)(CH3)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5,6a]C[5])(CCCH)(CH3)	H(CCHH)	109.4890	0.011	2	109.4890	0.000	2	109.8175	1.757	381	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5,6a]C[5])(CCHH)(CH3)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5,6a]C[5])(CCHH)(CH3)	H(CCHH)	109.4408	0.028	6	109.4408	0.001	6	109.8175	1.757	381	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5,6a]C[5])(CH3)2	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5,6a]C[5])(CH3)2	H(CCHH)	109.4832	0.050	33	109.4832	0.002	33	109.8175	1.757	381	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5,6a]N[5])(CH3)2	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5,6a]N[5])(CH3)2	H(CCHH)	109.4646	0.021	5	109.4646	0.000	5	109.8175	1.757	381	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]2)(CCHH)(CH3)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]2)(CCHH)(CH3)	H(CCHH)	109.5500	0.949	46	109.5500	0.900	46	109.8175	1.757	381	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]2)(CC[5a]HH)(CH3)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]2)(CC[5a]HH)(CH3)	H(CCHH)	109.5003	0.072	3	109.5003	0.005	3	109.8175	1.757	381	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]2)(CH3)2	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]2)(CH3)2	H(CCHH)	109.9846	1.378	175	109.9846	1.900	175	109.8175	1.757	381	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]N[5])(CH3)2	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]N[5])(CH3)2	H(CCHH)	109.4797	0.068	14	109.4797	0.005	14	109.8175	1.757	381	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]O[5])(CCHH)(CH3)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]O[5])(CCHH)(CH3)	H(CCHH)	109.4926	0.028	5	109.4926	0.001	5	109.8175	1.757	381	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]N[4,5]C[5])(CH3)2	H(CCHH)	C(CC[5]C)(H)3	C(C[5]N[4,5]C[5])(CH3)2	H(CCHH)	109.4757	0.074	6	109.4757	0.006	6	109.8175	1.757	381	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]S[5]2)(CH3)2	H(CCHH)	C(CC[5]C)(H)3	C(C[5]S[5]2)(CH3)2	H(CCHH)	109.9497	0.404	6	109.9497	0.163	6	109.8175	1.757	381	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:C-4:	C-4:	C(CC[6]C)(H)3	C(C[6]C[3,6]C[6])(CH3)2	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[3,6]C[6])(CH3)2	H(CCHH)	109.4820	0.050	10	109.4820	0.002	10	109.5911	0.558	158	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:C-4:	C-4:	C(CC[6]C)(H)3	C(C[6]C[5,6]C[6])(CH3)2	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[5,6]C[6])(CH3)2	H(CCHH)	109.4799	0.035	26	109.4799	0.001	26	109.5911	0.558	158	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:C-4:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6,6]C[6])(CH3)2	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6,6]C[6])(CH3)2	H(CCHH)	109.4704	0.031	13	109.4704	0.001	13	109.5911	0.558	158	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:C-4:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6,6a]N[6])(CH3)2	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6,6a]N[6])(CH3)2	H(CCHH)	109.4732	0.046	5	109.4732	0.002	5	109.5911	0.558	158	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:C-4:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]2)(CCHH)(CH3)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]2)(CCHH)(CH3)	H(CCHH)	109.4746	0.014	5	109.4746	0.000	5	109.5911	0.558	158	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:C-4:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]2)(CH3)2	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]2)(CH3)2	H(CCHH)	109.6798	0.988	89	109.6798	0.976	89	109.5911	0.558	158	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:C-4:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]O[6])(CH3)2	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]O[6])(CH3)2	H(CCHH)	109.4438	0.027	5	109.4438	0.001	5	109.5911	0.558	158	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:C-4:	C-4:	C(CC[6]C)(H)3	C(C[6]S[6]2)(CH3)2	H(CCHH)	C(CC[6]C)(H)3	C(C[6]S[6]2)(CH3)2	H(CCHH)	109.5046	0.022	5	109.5046	0.000	5	109.5911	0.558	158	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:C[5]-4:C-4:	C-4:	C(CC[5]C[6])(H)3	C(C[6]C[5,6]C[6])(C[5]C[5]2H)(CH3)	H(CCHH)	C(CC[5]C[6])(H)3	C(C[6]C[5,6]C[6])(C[5]C[5]2H)(CH3)	H(CCHH)	110.6690	1.814	7	110.6690	3.292	7	110.6690	3.292	7	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:P[6]-4:C-4:	C-4:	C(CC[6]P[6])(H)3	C(C[6]C[6]O[6])(P[6]O[6]2O)(CH3)	H(CCHH)	C(CC[6]P[6])(H)3	C(C[6]C[6]O[6])(P[6]O[6]2O)(CH3)	H(CCHH)	109.4423	0.029	3	109.4423	0.001	3	109.4530	0.001	5	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[6]-3:P[6]-4:C-4:	C-4:	C(CC[6]P[6])(H)3	C(C[6]C[6]S[6])(P[6]O[6]2O)(CH3)	H(CCHH)	C(CC[6]P[6])(H)3	C(C[6]C[6]S[6])(P[6]O[6]2O)(CH3)	H(CCHH)	109.4690	0.020	2	109.4690	0.000	2	109.4530	0.001	5	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-4:	C-4:	C(CC[6a]C)(H)3	C(C[6a]B[6a]2)(CH3)2	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]B[6a]2)(CH3)2	H(CCHH)	109.4680	0.043	5	109.4680	0.002	5	109.4663	0.069	66	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-4:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]RhH)(CH3)	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]RhH)(CH3)	H(CCHH)	109.4887	0.043	3	109.4887	0.002	3	109.4663	0.069	66	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-4:	C-4:	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CH3)2	H(CCHH)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CH3)2	H(CCHH)	109.4649	0.281	58	109.4649	0.079	58	109.4663	0.069	66	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6]Al)(CCHH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6]Al)(CCHH)(CH3)	H(CCHH)	109.4701	0.033	8	109.4701	0.001	8	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6]Li)(CCHH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6]Li)(CCHH)(CH3)	H(CCHH)	109.4570	0.017	3	109.4570	0.000	3	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6]Zn)(CCHH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6]Zn)(CCHH)(CH3)	H(CCHH)	109.4557	0.013	3	109.4557	0.000	3	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Al)(CCCH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Al)(CCCH)(CH3)	H(CCHH)	109.4786	0.028	5	109.4786	0.001	5	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Al)(CCCN)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Al)(CCCN)(CH3)	H(CCHH)	109.4627	0.040	15	109.4627	0.002	15	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Al)(CCCO)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Al)(CCCO)(CH3)	H(CCHH)	109.4847	0.014	3	109.4847	0.000	3	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Al)(CHHN)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Al)(CHHN)(CH3)	H(CCHH)	109.4677	0.035	10	109.4677	0.001	10	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Ca)(CCaCH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Ca)(CCaCH)(CH3)	H(CCHH)	109.4280	0.000	1	109.4280	0.000	1	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Cd)(CCdCH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Cd)(CCdCH)(CH3)	H(CCHH)	109.4843	0.027	6	109.4843	0.001	6	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Co)(CCHH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Co)(CCHH)(CH3)	H(CCHH)	109.4840	0.038	10	109.4840	0.001	10	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]H)(CCHH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]H)(CCHH)(CH3)	H(CCHH)	109.4641	0.024	11	109.4641	0.001	11	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]H)(CH3)2	H(CCHH)	C(CCN)(H)3	C(NC[6a]H)(CH3)2	H(CCHH)	109.4654	0.034	19	109.4654	0.001	19	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]H)(CPdCH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]H)(CPdCH)(CH3)	H(CCHH)	109.4840	0.033	3	109.4840	0.001	3	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Mg)(CBCH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Mg)(CBCH)(CH3)	H(CCHH)	109.4916	0.029	5	109.4916	0.001	5	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Mo)(CCCH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Mo)(CCCH)(CH3)	H(CCHH)	109.5048	0.042	4	109.5048	0.002	4	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Mo)(CCHH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Mo)(CCHH)(CH3)	H(CCHH)	109.4813	0.022	3	109.4813	0.000	3	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Ni)(CCCN)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Ni)(CCCN)(CH3)	H(CCHH)	109.4833	0.052	3	109.4833	0.003	3	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Ni)(CNiCN)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Ni)(CNiCN)(CH3)	H(CCHH)	109.4803	0.037	7	109.4803	0.001	7	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Os)(CCHH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Os)(CCHH)(CH3)	H(CCHH)	109.4774	0.022	5	109.4774	0.000	5	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Pb)(CCCH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Pb)(CCCH)(CH3)	H(CCHH)	109.4614	0.029	5	109.4614	0.001	5	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Pd)(CCCN)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Pd)(CCCN)(CH3)	H(CCHH)	109.4915	0.033	2	109.4915	0.001	2	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Pd)(CCCO)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Pd)(CCCO)(CH3)	H(CCHH)	109.4660	0.044	6	109.4660	0.002	6	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Pd)(CCuCH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Pd)(CCuCH)(CH3)	H(CCHH)	109.4732	0.061	5	109.4732	0.004	5	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Pd)(CH3)2	H(CCHH)	C(CCN)(H)3	C(NC[6a]Pd)(CH3)2	H(CCHH)	109.4688	0.035	5	109.4688	0.001	5	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Pd)(CN[5]HH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Pd)(CN[5]HH)(CH3)	H(CCHH)	109.4737	0.043	3	109.4737	0.002	3	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Pd)(CPdCH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Pd)(CPdCH)(CH3)	H(CCHH)	109.4625	0.059	11	109.4625	0.003	11	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Pt)(CCCH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Pt)(CCCH)(CH3)	H(CCHH)	109.4540	0.016	4	109.4540	0.000	4	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Re)(CCCH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Re)(CCCH)(CH3)	H(CCHH)	109.4910	0.021	4	109.4910	0.000	4	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Re)(CCHH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Re)(CCHH)(CH3)	H(CCHH)	109.4689	0.047	21	109.4689	0.002	21	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Zn)(CCCN)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Zn)(CCCN)(CH3)	H(CCHH)	109.4790	0.017	2	109.4790	0.000	2	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Zn)(CCCO)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Zn)(CCCO)(CH3)	H(CCHH)	109.4193	0.055	3	109.4193	0.003	3	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Zn)(CCHH)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Zn)(CCHH)(CH3)	H(CCHH)	109.4843	0.026	3	109.4843	0.001	3	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Zn)(CCHO)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Zn)(CCHO)(CH3)	H(CCHH)	109.4670	0.084	3	109.4670	0.007	3	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NCoN)(CH3)2	H(CCHH)	C(CCN)(H)3	C(NCoN)(CH3)2	H(CCHH)	109.4677	0.019	4	109.4677	0.000	4	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NCuN)(CH3)2	H(CCHH)	C(CCN)(H)3	C(NCuN)(CH3)2	H(CCHH)	109.5165	0.043	6	109.5165	0.002	6	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NIrH)(CH3)2	H(CCHH)	C(CCN)(H)3	C(NIrH)(CH3)2	H(CCHH)	109.4528	0.039	11	109.4528	0.001	11	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NNiN)(CH3)2	H(CCHH)	C(CCN)(H)3	C(NNiN)(CH3)2	H(CCHH)	109.4775	0.047	30	109.4775	0.002	30	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NNiO)(CH3)2	H(CCHH)	C(CCN)(H)3	C(NNiO)(CH3)2	H(CCHH)	109.4683	0.033	6	109.4683	0.001	6	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NOsO)(CH3)2	H(CCHH)	C(CCN)(H)3	C(NOsO)(CH3)2	H(CCHH)	109.4998	0.065	5	109.4998	0.004	5	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NPdC)(CH3)2	H(CCHH)	C(CCN)(H)3	C(NPdC)(CH3)2	H(CCHH)	109.4628	0.054	6	109.4628	0.003	6	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NPdH)(CH3)2	H(CCHH)	C(CCN)(H)3	C(NPdH)(CH3)2	H(CCHH)	109.4788	0.035	14	109.4788	0.001	14	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NPdO)(CC3)(CH3)	H(CCHH)	C(CCN)(H)3	C(NPdO)(CC3)(CH3)	H(CCHH)	109.4997	0.026	3	109.4997	0.001	3	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NPdO)(CH3)2	H(CCHH)	C(CCN)(H)3	C(NPdO)(CH3)2	H(CCHH)	109.4792	0.022	10	109.4792	0.001	10	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NPtH)(CH3)2	H(CCHH)	C(CCN)(H)3	C(NPtH)(CH3)2	H(CCHH)	109.4628	0.051	27	109.4628	0.003	27	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NPtO)(CH3)2	H(CCHH)	C(CCN)(H)3	C(NPtO)(CH3)2	H(CCHH)	110.0757	4.779	16	110.0757	22.838	16	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NRhH)(CH3)2	H(CCHH)	C(CCN)(H)3	C(NRhH)(CH3)2	H(CCHH)	109.4637	0.040	19	109.4637	0.002	19	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NRhN)(CH3)2	H(CCHH)	C(CCN)(H)3	C(NRhN)(CH3)2	H(CCHH)	109.5242	0.093	6	109.5242	0.009	6	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NRuN)(CH3)2	H(CCHH)	C(CCN)(H)3	C(NRuN)(CH3)2	H(CCHH)	109.4450	0.032	15	109.4450	0.001	15	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NSnN)(CH3)2	H(CCHH)	C(CCN)(H)3	C(NSnN)(CH3)2	H(CCHH)	109.4618	0.049	19	109.4618	0.002	19	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NZnN)(CH3)2	H(CCHH)	C(CCN)(H)3	C(NZnN)(CH3)2	H(CCHH)	109.4644	0.033	26	109.4644	0.001	26	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(H)3	C(NZnO)(CH3)2	H(CCHH)	C(CCN)(H)3	C(NZnO)(CH3)2	H(CCHH)	109.4548	0.040	9	109.4548	0.002	9	109.4926	0.808	433	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:C-4:	C-4:	C(CN[5]C)(H)3	C(N[5]C[5]P[5])(CH3)2	H(CCHH)	C(CN[5]C)(H)3	C(N[5]C[5]P[5])(CH3)2	H(CCHH)	109.5623	0.095	6	109.5623	0.009	6	109.5318	0.007	10	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:C-4:	C-4:	C(CN[5]C)(H)3	C(N[5]Si[5,5]N[5])(CH3)2	H(CCHH)	C(CN[5]C)(H)3	C(N[5]Si[5,5]N[5])(CH3)2	H(CCHH)	109.4860	0.020	4	109.4860	0.000	4	109.5318	0.007	10	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	N[6]-3:C-4:C-4:	C-4:	C(CN[6]C)(H)3	C(N[6]C[6,6a]C[6])(CH3)2	H(CCHH)	C(CN[6]C)(H)3	C(N[6]C[6,6a]C[6])(CH3)2	H(CCHH)	109.4651	0.038	10	109.4651	0.001	10	109.4651	0.001	10	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	O-3:C-4:C-4:	C-4:	C(CCO)(H)3	C(OLi2)(CH3)2	H(CCHH)	C(CCO)(H)3	C(OLi2)(CH3)2	H(CCHH)	110.1814	1.124	12	110.1814	1.264	12	110.1814	1.264	12	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	P-3:C-4:C-4:	C-4:	C(CCP)(H)3	C(PC[6]C)(CH3)2	H(CCHH)	C(CCP)(H)3	C(PC[6]C)(CH3)2	H(CCHH)	110.8150	2.329	6	110.8150	5.422	6	110.1408	2.971	12	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	P-3:C-4:C-4:	C-4:	C(CCP)(H)3	C(POsC)(CH3)2	H(CCHH)	C(CCP)(H)3	C(POsC)(CH3)2	H(CCHH)	109.4667	0.150	6	109.4667	0.022	6	110.1408	2.971	12	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	Si-3:C-4:C-4:	C-4:	C(CSiC)(H)3	C(SiCO)(CH3)2	H(CCHH)	C(CSiC)(H)3	C(SiCO)(CH3)2	H(CCHH)	109.6142	2.122	12	109.6142	4.501	12	110.5273	8.111	18	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:4:4:	4:	C-3:H-1:H-1:H-1:	Si-3:C-4:C-4:	C-4:	C(CSiC)(H)3	C(SiSiC)(CH3)2	H(CCHH)	C(CSiC)(H)3	C(SiSiC)(CH3)2	H(CCHH)	112.3535	3.416	6	112.3535	11.672	6	110.5273	8.111	18	109.6546	1.150	1849	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	3:5:4:	4:	C-3:H-1:H-1:H-1:	N-3:C-5:C-4:	C-4:	C(CCN)(H)3	C(NC[6a]Al)(CAlCCN)(CH3)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Al)(CAlCCN)(CH3)	H(CCHH)	109.4707	0.023	3	109.4707	0.001	3	109.4707	0.001	3	109.4707	0.001	3	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:1:1:	4:	C-3:Br-1:Br-1:H-1:	C-4:O-1:O-1:	C-4:	C(COO)(Br)2(H)	C(CBr2H)(O)2	H(CBr2C)	C(COO)(Br)2(H)	C(CBr2H)(O)2	H(CBr2C)	107.8060	0.000	1	107.8060	0.000	1	107.8060	0.000	1	109.5937	2.525	988	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:1:1:	4:	C-3:Br-1:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(COO)(Br)(H)2	C(CBrHH)(O)2	H(CBrCH)	C(COO)(Br)(H)2	C(CBrHH)(O)2	H(CBrCH)	108.5285	0.016	2	108.5285	0.000	2	108.5285	0.000	2	109.5937	2.525	988	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:1:1:	4:	C-3:Cl-1:Cl-1:H-1:	C-4:O-1:O-1:	C-4:	C(COO)(Cl)2(H)	C(CCl2H)(O)2	H(CCl2C)	C(COO)(Cl)2(H)	C(CCl2H)(O)2	H(CCl2C)	108.7783	3.368	18	108.7783	11.344	18	108.7783	11.344	18	109.5937	2.525	988	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:1:1:	4:	C-3:Cl-1:H-1:H-1:	C-4:Cl-1:H-1:	C-4:	C(CClH)(Cl)(H)2	C(CClHH)(Cl)(H)	H(CClCH)	C(CClH)(Cl)(H)2	C(CClHH)(Cl)(H)	H(CClCH)	107.1985	1.034	2	107.1985	1.070	2	107.1985	1.070	2	109.5937	2.525	988	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:1:1:	4:	C-3:Cl-1:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CHH)(Cl)(H)2	C(CClHH)(H)2	H(CClCH)	C(CHH)(Cl)(H)2	C(CClHH)(H)2	H(CClCH)	111.7763	2.421	3	111.7763	5.863	3	111.7763	5.863	3	109.5937	2.525	988	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:1:1:	4:	C-3:Cl-1:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(COO)(Cl)(H)2	C(CClHH)(O)2	H(CClCH)	C(COO)(Cl)(H)2	C(CClHH)(O)2	H(CClCH)	108.4389	0.502	19	108.4389	0.252	19	108.4389	0.252	19	109.5937	2.525	988	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:1:1:	4:	C-3:F-1:F-1:H-1:	C-4:O-1:O-1:	C-4:	C(COO)(F)2(H)	C(CFFH)(O)2	H(CCFF)	C(COO)(F)2(H)	C(CFFH)(O)2	H(CCFF)	111.2525	2.263	2	111.2525	5.123	2	111.2525	5.123	2	109.5937	2.525	988	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:1:1:	4:	C-3:F-1:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CHH)(F)(H)2	C(CFHH)(H)2	H(CCFH)	C(CHH)(F)(H)2	C(CFHH)(H)2	H(CCFH)	112.6065	0.057	2	112.6065	0.003	2	112.6065	0.003	2	109.5937	2.525	988	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:1:1:	4:	C-3:F-1:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(COO)(F)(H)2	C(CFHH)(O)2	H(CCFH)	C(COO)(F)(H)2	C(CFHH)(O)2	H(CCFH)	109.3635	0.056	2	109.3635	0.003	2	109.3635	0.003	2	109.5937	2.525	988	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:1:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-1:O-1:	C-4:	C(CCO)(H)3	C(CH3)(C)(O)	H(CCHH)	C(CCO)(H)3	C(CH3)(C)(O)	H(CCHH)	109.4297	0.039	3	109.4297	0.002	3	109.4297	0.002	3	109.5937	2.525	988	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:1:1:	4:	C-3:H-1:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CHH)(H)3	C(CH3)(H)2	H(CCHH)	C(CHH)(H)3	C(CH3)(H)2	H(CCHH)	109.5581	1.820	472	109.5581	3.313	472	109.5581	3.313	472	109.5937	2.525	988	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:1:1:	4:	C-3:H-1:H-1:H-1:	C-4:H-1:O-1:	C-4:	C(CHO)(H)3	C(CH3)(H)(O)	H(CCHH)	C(CHO)(H)3	C(CH3)(H)(O)	H(CCHH)	109.4497	0.093	3	109.4497	0.009	3	109.4497	0.009	3	109.5937	2.525	988	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:1:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-1:O-1:	C-4:	C(CNO)(H)3	C(CH3)(N)(O)	H(CCHH)	C(CNO)(H)3	C(CH3)(N)(O)	H(CCHH)	109.4177	0.054	3	109.4177	0.003	3	109.4177	0.003	3	109.5937	2.525	988	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:1:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(COO)(H)3	C(CH3)(O)2	H(CCHH)	C(COO)(H)3	C(CH3)(O)2	H(CCHH)	109.6827	1.114	450	109.6827	1.240	450	109.6827	1.240	450	109.5937	2.525	988	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:1:1:	4:	C-3:H-1:H-1:O-1:	C-4:H-1:H-1:	C-4:	C(CHH)(H)2(O)	C(CHHO)(H)2	H(CCHO)	C(CHH)(H)2(O)	C(CHHO)(H)2	H(CCHO)	110.9398	3.221	6	110.9398	10.376	6	110.9398	10.376	6	109.5937	2.525	988	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:Br-1:Br-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(Br)2(H)	C(CBr2H)(OH)(O)	H(CBr2C)	C(COO)(Br)2(H)	C(CBr2H)(OH)(O)	H(CBr2C)	109.0090	0.000	1	109.0090	0.000	1	109.0090	0.000	1	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:Br-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(Br)(H)2	C(CBrHH)(OC)(O)	H(CBrCH)	C(COO)(Br)(H)2	C(CBrHH)(OC)(O)	H(CBrCH)	110.7370	2.230	4	110.7370	4.973	4	109.8413	3.055	8	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:Br-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(Br)(H)2	C(CBrHH)(OC[5])(O)	H(CBrCH)	C(COO)(Br)(H)2	C(CBrHH)(OC[5])(O)	H(CBrCH)	108.9455	0.123	4	108.9455	0.015	4	109.8413	3.055	8	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:Cl-1:Cl-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(Cl)2(H)	C(CCl2H)(OCu)(O)	H(CCl2C)	C(COO)(Cl)2(H)	C(CCl2H)(OCu)(O)	H(CCl2C)	108.5403	0.280	3	108.5403	0.078	3	109.5797	8.178	11	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:Cl-1:Cl-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(Cl)2(H)	C(CCl2H)(OH)(O)	H(CCl2C)	C(COO)(Cl)2(H)	C(CCl2H)(OH)(O)	H(CCl2C)	110.4300	3.794	6	110.4300	14.397	6	109.5797	8.178	11	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:Cl-1:Cl-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(Cl)2(H)	C(CCl2H)(OPt)(O)	H(CCl2C)	C(COO)(Cl)2(H)	C(CCl2H)(OPt)(O)	H(CCl2C)	108.5880	0.305	2	108.5880	0.093	2	109.5797	8.178	11	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:Cl-1:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(CNO)(Cl)(H)2	C(CClHH)(NP)(O)	H(CClCH)	C(CNO)(Cl)(H)2	C(CClHH)(NP)(O)	H(CClCH)	109.0975	0.005	2	109.0975	0.000	2	109.0975	0.000	2	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:Cl-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(Cl)(H)2	C(CClHH)(OB)(O)	H(CClCH)	C(COO)(Cl)(H)2	C(CClHH)(OB)(O)	H(CClCH)	107.9615	0.049	2	107.9615	0.002	2	108.7112	0.438	55	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:Cl-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(Cl)(H)2	C(CClHH)(OC)(O)	H(CClCH)	C(COO)(Cl)(H)2	C(CClHH)(OC)(O)	H(CClCH)	109.0517	0.506	15	109.0517	0.256	15	108.7112	0.438	55	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:Cl-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(Cl)(H)2	C(CClHH)(OC[5])(O)	H(CClCH)	C(COO)(Cl)(H)2	C(CClHH)(OC[5])(O)	H(CClCH)	108.7857	0.904	11	108.7857	0.818	11	108.7112	0.438	55	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:Cl-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(Cl)(H)2	C(CClHH)(OC[6])(O)	H(CClCH)	C(COO)(Cl)(H)2	C(CClHH)(OC[6])(O)	H(CClCH)	109.3412	0.149	6	109.3412	0.022	6	108.7112	0.438	55	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:Cl-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(Cl)(H)2	C(CClHH)(OCu)(O)	H(CClCH)	C(COO)(Cl)(H)2	C(CClHH)(OCu)(O)	H(CClCH)	108.6580	0.054	2	108.6580	0.003	2	108.7112	0.438	55	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:Cl-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(Cl)(H)2	C(CClHH)(OH)(O)	H(CClCH)	C(COO)(Cl)(H)2	C(CClHH)(OH)(O)	H(CClCH)	108.1052	0.076	6	108.1052	0.006	6	108.7112	0.438	55	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:Cl-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(Cl)(H)2	C(CClHH)(OI)(O)	H(CClCH)	C(COO)(Cl)(H)2	C(CClHH)(OI)(O)	H(CClCH)	108.5533	0.440	7	108.5533	0.194	7	108.7112	0.438	55	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:Cl-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(Cl)(H)2	C(CClHH)(OMn)(O)	H(CClCH)	C(COO)(Cl)(H)2	C(CClHH)(OMn)(O)	H(CClCH)	108.1600	0.044	2	108.1600	0.002	2	108.7112	0.438	55	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:Cl-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(Cl)(H)2	C(CClHH)(OSb)(O)	H(CClCH)	C(COO)(Cl)(H)2	C(CClHH)(OSb)(O)	H(CClCH)	107.6395	0.011	2	107.6395	0.000	2	108.7112	0.438	55	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:Cl-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(Cl)(H)2	C(CClHH)(OSn)(O)	H(CClCH)	C(COO)(Cl)(H)2	C(CClHH)(OSn)(O)	H(CClCH)	108.6545	0.011	2	108.6545	0.000	2	108.7112	0.438	55	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:F-1:F-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(F)2(H)	C(CFFH)(OMo)(O)	H(CCFF)	C(COO)(F)2(H)	C(CFFH)(OMo)(O)	H(CCFF)	110.4390	0.000	1	110.4390	0.000	1	110.4390	0.000	1	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-2:H-1:	C-4:	C(CCH)(H)3	C(CH3)(CC)(H)	H(CCHH)	C(CCH)(H)3	C(CH3)(CC)(H)	H(CCHH)	109.4556	0.044	9	109.4556	0.002	9	109.4556	0.002	9	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-2:O-1:	C-4:	C(CCO)(H)3	C(CH3)(CC)(O)	H(CCHH)	C(CCO)(H)3	C(CH3)(CC)(O)	H(CCHH)	110.2250	1.284	5	110.2250	1.649	5	109.9396	1.098	8	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-2:O-1:	C-4:	C(CCO)(H)3	C(CH3)(CN)(O)	H(CCHH)	C(CCO)(H)3	C(CH3)(CN)(O)	H(CCHH)	109.4640	0.059	3	109.4640	0.003	3	109.9396	1.098	8	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-2:H-1:	C-4:	C(CHN)(H)3	C(CH3)(NH)(H)	H(CCHH)	C(CHN)(H)3	C(CH3)(NH)(H)	H(CCHH)	109.4350	0.092	2	109.4350	0.008	2	109.4661	0.002	14	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-2:H-1:	C-4:	C(CHN)(H)3	C(CH3)(NN)(H)	H(CCHH)	C(CHN)(H)3	C(CH3)(NN)(H)	H(CCHH)	109.4523	0.028	6	109.4523	0.001	6	109.4661	0.002	14	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-2:H-1:	C-4:	C(CHN)(H)3	C(CH3)(NP)(H)	H(CCHH)	C(CHN)(H)3	C(CH3)(NP)(H)	H(CCHH)	109.4770	0.036	3	109.4770	0.001	3	109.4661	0.002	14	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-2:H-1:	C-4:	C(CHN)(H)3	C(CH3)(NW)(H)	H(CCHH)	C(CHN)(H)3	C(CH3)(NW)(H)	H(CCHH)	109.5033	0.019	3	109.5033	0.000	3	109.4661	0.002	14	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(CNO)(H)3	C(CH3)(NC)(O)	H(CCHH)	C(CNO)(H)3	C(CH3)(NC)(O)	H(CCHH)	109.4680	0.160	50	109.4680	0.026	50	109.4690	0.023	65	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(CNO)(H)3	C(CH3)(NH)(O)	H(CCHH)	C(CNO)(H)3	C(CH3)(NH)(O)	H(CCHH)	109.4670	0.021	2	109.4670	0.000	2	109.4690	0.023	65	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(CNO)(H)3	C(CH3)(NIr)(O)	H(CCHH)	C(CNO)(H)3	C(CH3)(NIr)(O)	H(CCHH)	109.4507	0.338	3	109.4507	0.114	3	109.4690	0.023	65	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(CNO)(H)3	C(CH3)(NO)(O)	H(CCHH)	C(CNO)(H)3	C(CH3)(NO)(O)	H(CCHH)	109.4943	0.034	3	109.4943	0.001	3	109.4690	0.023	65	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(CNO)(H)3	C(CH3)(NP)(O)	H(CCHH)	C(CNO)(H)3	C(CH3)(NP)(O)	H(CCHH)	109.4820	0.023	2	109.4820	0.001	2	109.4690	0.023	65	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(CNO)(H)3	C(CH3)(NS)(O)	H(CCHH)	C(CNO)(H)3	C(CH3)(NS)(O)	H(CCHH)	109.4694	0.023	5	109.4694	0.001	5	109.4690	0.023	65	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-2:S-1:	C-4:	C(CNS)(H)3	C(CH3)(NS)(S)	H(CCHH)	C(CNS)(H)3	C(CH3)(NS)(S)	H(CCHH)	109.4665	0.008	2	109.4665	0.000	2	109.4665	0.000	2	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:H-1:	C-4:	C(CHO)(H)3	C(CH3)(OC)(H)	H(CCHH)	C(CHO)(H)3	C(CH3)(OC)(H)	H(CCHH)	109.4998	0.145	63	109.4998	0.021	63	109.7401	2.309	80	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:H-1:	C-4:	C(CHO)(H)3	C(CH3)(OH)(H)	H(CCHH)	C(CHO)(H)3	C(CH3)(OH)(H)	H(CCHH)	110.6310	3.202	17	110.6310	10.250	17	109.7401	2.309	80	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(OAs)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(OAs)(O)	H(CCHH)	109.4874	0.050	5	109.4874	0.002	5	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(OB)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(OB)(O)	H(CCHH)	109.4415	0.031	8	109.4415	0.001	8	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(OBr)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(OBr)(O)	H(CCHH)	109.4938	0.035	4	109.4938	0.001	4	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(OC)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(OC)(O)	H(CCHH)	109.5525	1.128	2899	109.5525	1.271	2899	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(OCd)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(OCd)(O)	H(CCHH)	109.4612	0.042	9	109.4612	0.002	9	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(OCo)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(OCo)(O)	H(CCHH)	109.5732	0.535	104	109.5732	0.286	104	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(OCr)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(OCr)(O)	H(CCHH)	109.4572	0.022	10	109.4572	0.000	10	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(OCu)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(OCu)(O)	H(CCHH)	109.4647	0.046	92	109.4647	0.002	92	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(OFe)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(OFe)(O)	H(CCHH)	109.4289	0.304	22	109.4289	0.092	22	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(OH)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(OH)(O)	H(CCHH)	109.5368	0.492	331	109.5368	0.242	331	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(OI)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(OI)(O)	H(CCHH)	109.4775	0.032	32	109.4775	0.001	32	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(OIr)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(OIr)(O)	H(CCHH)	109.4601	0.062	51	109.4601	0.004	51	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(OMn)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(OMn)(O)	H(CCHH)	109.6693	0.907	44	109.6693	0.822	44	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(OMo)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(OMo)(O)	H(CCHH)	109.4439	0.065	7	109.4439	0.004	7	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(ON)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(ON)(O)	H(CCHH)	109.6631	1.449	26	109.6631	2.100	26	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(ONi)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(ONi)(O)	H(CCHH)	109.4749	0.071	145	109.4749	0.005	145	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(OO)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(OO)(O)	H(CCHH)	109.4195	0.009	2	109.4195	0.000	2	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(OOs)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(OOs)(O)	H(CCHH)	109.5150	0.053	3	109.5150	0.003	3	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(OP)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(OP)(O)	H(CCHH)	109.4524	0.033	10	109.4524	0.001	10	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(OPd)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(OPd)(O)	H(CCHH)	109.5251	0.428	333	109.5251	0.183	333	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(OPt)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(OPt)(O)	H(CCHH)	109.5536	0.331	49	109.5536	0.109	49	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(ORh)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(ORh)(O)	H(CCHH)	109.4709	0.038	25	109.4709	0.001	25	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(ORu)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(ORu)(O)	H(CCHH)	110.3948	1.454	33	110.3948	2.116	33	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(OSi)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(OSi)(O)	H(CCHH)	109.4745	0.016	2	109.4745	0.000	2	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(OSn)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(OSn)(O)	H(CCHH)	109.4807	0.035	3	109.4807	0.001	3	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)3	C(CH3)(OZn)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(OZn)(O)	H(CCHH)	109.5408	0.396	117	109.5408	0.157	117	109.5491	0.931	4366	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:S-2:O-1:	C-4:	C(COS)(H)3	C(CH3)(SC)(O)	H(CCHH)	C(COS)(H)3	C(CH3)(SC)(O)	H(CCHH)	109.4630	0.047	44	109.4630	0.002	44	109.4634	0.002	61	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:S-2:O-1:	C-4:	C(COS)(H)3	C(CH3)(SCu)(O)	H(CCHH)	C(COS)(H)3	C(CH3)(SCu)(O)	H(CCHH)	109.4440	0.091	3	109.4440	0.008	3	109.4634	0.002	61	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:S-2:O-1:	C-4:	C(COS)(H)3	C(CH3)(SFe)(O)	H(CCHH)	C(COS)(H)3	C(CH3)(SFe)(O)	H(CCHH)	109.4560	0.010	3	109.4560	0.000	3	109.4634	0.002	61	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:S-2:O-1:	C-4:	C(COS)(H)3	C(CH3)(SNi)(O)	H(CCHH)	C(COS)(H)3	C(CH3)(SNi)(O)	H(CCHH)	109.4847	0.022	3	109.4847	0.000	3	109.4634	0.002	61	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:S-2:O-1:	C-4:	C(COS)(H)3	C(CH3)(SPt)(O)	H(CCHH)	C(COS)(H)3	C(CH3)(SPt)(O)	H(CCHH)	109.4850	0.021	3	109.4850	0.000	3	109.4634	0.002	61	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:H-1:	C-4:S-2:O-1:	C-4:	C(COS)(H)3	C(CH3)(SZn)(O)	H(CCHH)	C(COS)(H)3	C(CH3)(SZn)(O)	H(CCHH)	109.4574	0.046	5	109.4574	0.002	5	109.4634	0.002	61	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:1:	4:	C-3:H-1:H-1:I-1:	C-4:O-2:O-1:	C-4:	C(COO)(H)2(I)	C(CHHI)(OI)(O)	H(CCHI)	C(COO)(H)2(I)	C(CHHI)(OI)(O)	H(CCHI)	109.9154	0.173	8	109.9154	0.030	8	109.9154	0.030	8	109.5416	0.945	4691	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:Br-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(Br)(H)2	C(CBrHH)(OV)2	H(CBrCH)	C(COO)(Br)(H)2	C(CBrHH)(OV)2	H(CBrCH)	109.0986	0.403	10	109.0986	0.162	10	109.0986	0.162	10	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:Cl-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(Cl)(H)2	C(CClHH)(OCu)2	H(CClCH)	C(COO)(Cl)(H)2	C(CClHH)(OCu)2	H(CClCH)	108.7941	0.108	18	108.7941	0.012	18	108.7960	0.010	20	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:Cl-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(Cl)(H)2	C(CClHH)(OSn)2	H(CClCH)	C(COO)(Cl)(H)2	C(CClHH)(OSn)2	H(CClCH)	108.8135	0.025	2	108.8135	0.001	2	108.7960	0.010	20	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-2:N-2:	C-4:	C(CCN)(H)3	C(CH3)(CC)(NN)	H(CCHH)	C(CCN)(H)3	C(CH3)(CC)(NN)	H(CCHH)	109.5150	0.047	2	109.5150	0.002	2	109.5150	0.002	2	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-2:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CC)(OB)	H(CCHH)	C(CCO)(H)3	C(CH3)(CC)(OB)	H(CCHH)	109.4347	0.035	3	109.4347	0.001	3	109.4347	0.001	3	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-2:N-2:	C-4:	C(CNN)(H)3	C(CH3)(NCu)(NC)	H(CCHH)	C(CNN)(H)3	C(CH3)(NCu)(NC)	H(CCHH)	109.4707	0.036	3	109.4707	0.001	3	109.4662	0.001	6	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-2:N-2:	C-4:	C(CNN)(H)3	C(CH3)(NPt)(NS)	H(CCHH)	C(CNN)(H)3	C(CH3)(NPt)(NS)	H(CCHH)	109.4617	0.023	3	109.4617	0.001	3	109.4662	0.001	6	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-2:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NNi)(OH)	H(CCHH)	C(CNO)(H)3	C(CH3)(NNi)(OH)	H(CCHH)	108.7973	1.168	3	108.7973	1.364	3	108.6453	5.898	22	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-2:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NO)(OC)	H(CCHH)	C(CNO)(H)3	C(CH3)(NO)(OC)	H(CCHH)	109.4533	0.023	3	109.4533	0.001	3	108.6453	5.898	22	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-2:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NOs)(OC)	H(CCHH)	C(CNO)(H)3	C(CH3)(NOs)(OC)	H(CCHH)	109.4783	0.023	3	109.4783	0.001	3	108.6453	5.898	22	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-2:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NPd)(OC)	H(CCHH)	C(CNO)(H)3	C(CH3)(NPd)(OC)	H(CCHH)	109.4500	0.031	4	109.4500	0.001	4	108.6453	5.898	22	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-2:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NPt)(ON)	H(CCHH)	C(CNO)(H)3	C(CH3)(NPt)(ON)	H(CCHH)	106.3598	3.605	6	106.3598	12.995	6	108.6453	5.898	22	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-2:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NS)(OC)	H(CCHH)	C(CNO)(H)3	C(CH3)(NS)(OC)	H(CCHH)	110.3500	2.168	3	110.3500	4.699	3	108.6453	5.898	22	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:C-2:	C-4:	C(CCO)(H)3	C(CH3)(OCu)(CC)	H(CCHH)	C(CCO)(H)3	C(CH3)(OCu)(CC)	H(CCHH)	111.5223	4.669	3	111.5223	21.796	3	111.5223	21.796	3	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:N-2:	C-4:	C(CNO)(H)3	C(CH3)(OCo)(NP)	H(CCHH)	C(CNO)(H)3	C(CH3)(OCo)(NP)	H(CCHH)	109.4887	0.041	3	109.4887	0.002	3	109.4646	0.001	22	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:N-2:	C-4:	C(CNO)(H)3	C(CH3)(OCu)(NC)	H(CCHH)	C(CNO)(H)3	C(CH3)(OCu)(NC)	H(CCHH)	109.4420	0.035	2	109.4420	0.001	2	109.4646	0.001	22	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:N-2:	C-4:	C(CNO)(H)3	C(CH3)(ONi)(NP)	H(CCHH)	C(CNO)(H)3	C(CH3)(ONi)(NP)	H(CCHH)	109.4748	0.031	6	109.4748	0.001	6	109.4646	0.001	22	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:N-2:	C-4:	C(CNO)(H)3	C(CH3)(ORh)(NP)	H(CCHH)	C(CNO)(H)3	C(CH3)(ORh)(NP)	H(CCHH)	109.4430	0.009	3	109.4430	0.000	3	109.4646	0.001	22	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:N-2:	C-4:	C(CNO)(H)3	C(CH3)(OSi)(NN)	H(CCHH)	C(CNO)(H)3	C(CH3)(OSi)(NN)	H(CCHH)	109.4617	0.038	8	109.4617	0.001	8	109.4646	0.001	22	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OAl)2	H(CCHH)	C(COO)(H)3	C(CH3)(OAl)2	H(CCHH)	109.4680	0.108	32	109.4680	0.012	32	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OB)(OI)	H(CCHH)	C(COO)(H)3	C(CH3)(OB)(OI)	H(CCHH)	109.4967	0.023	3	109.4967	0.001	3	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OBa)(OPd)	H(CCHH)	C(COO)(H)3	C(CH3)(OBa)(OPd)	H(CCHH)	109.4813	0.024	3	109.4813	0.001	3	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OC)(OH)	H(CCHH)	C(COO)(H)3	C(CH3)(OC)(OH)	H(CCHH)	109.4997	0.036	3	109.4997	0.001	3	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OCa)(ONi)	H(CCHH)	C(COO)(H)3	C(CH3)(OCa)(ONi)	H(CCHH)	109.4717	0.014	3	109.4717	0.000	3	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OCa)(OZn)	H(CCHH)	C(COO)(H)3	C(CH3)(OCa)(OZn)	H(CCHH)	109.4582	0.048	5	109.4582	0.002	5	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OCd)(ONi)	H(CCHH)	C(COO)(H)3	C(CH3)(OCd)(ONi)	H(CCHH)	109.4273	0.035	3	109.4273	0.001	3	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OCd)2	H(CCHH)	C(COO)(H)3	C(CH3)(OCd)2	H(CCHH)	109.4574	0.051	5	109.4574	0.003	5	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OCo)(OC)	H(CCHH)	C(COO)(H)3	C(CH3)(OCo)(OC)	H(CCHH)	109.5205	0.084	2	109.5205	0.007	2	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OCo)(OH)	H(CCHH)	C(COO)(H)3	C(CH3)(OCo)(OH)	H(CCHH)	109.4447	0.032	3	109.4447	0.001	3	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OCo)(OMg)	H(CCHH)	C(COO)(H)3	C(CH3)(OCo)(OMg)	H(CCHH)	109.4843	0.040	3	109.4843	0.002	3	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OCo)(OMn)	H(CCHH)	C(COO)(H)3	C(CH3)(OCo)(OMn)	H(CCHH)	110.0940	1.181	25	110.0940	1.395	25	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OCo)(OZn)	H(CCHH)	C(COO)(H)3	C(CH3)(OCo)(OZn)	H(CCHH)	112.0720	1.100	3	112.0720	1.210	3	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OCo)2	H(CCHH)	C(COO)(H)3	C(CH3)(OCo)2	H(CCHH)	109.4656	0.047	134	109.4656	0.002	134	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OCr)2	H(CCHH)	C(COO)(H)3	C(CH3)(OCr)2	H(CCHH)	109.4865	0.571	43	109.4865	0.326	43	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OCu)(OFe)	H(CCHH)	C(COO)(H)3	C(CH3)(OCu)(OFe)	H(CCHH)	109.4937	0.053	3	109.4937	0.003	3	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OCu)(OMn)	H(CCHH)	C(COO)(H)3	C(CH3)(OCu)(OMn)	H(CCHH)	109.4977	0.017	3	109.4977	0.000	3	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OCu)(ONi)	H(CCHH)	C(COO)(H)3	C(CH3)(OCu)(ONi)	H(CCHH)	109.4410	0.008	2	109.4410	0.000	2	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OCu)(OPd)	H(CCHH)	C(COO)(H)3	C(CH3)(OCu)(OPd)	H(CCHH)	109.4758	0.042	5	109.4758	0.002	5	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OCu)(OZn)	H(CCHH)	C(COO)(H)3	C(CH3)(OCu)(OZn)	H(CCHH)	113.4737	0.571	3	113.4737	0.326	3	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OCu)2	H(CCHH)	C(COO)(H)3	C(CH3)(OCu)2	H(CCHH)	109.5064	0.399	329	109.5064	0.159	329	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OFe)2	H(CCHH)	C(COO)(H)3	C(CH3)(OFe)2	H(CCHH)	109.5836	0.825	169	109.5836	0.680	169	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OIr)(OC)	H(CCHH)	C(COO)(H)3	C(CH3)(OIr)(OC)	H(CCHH)	109.5127	0.027	3	109.5127	0.001	3	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OIr)(OH)	H(CCHH)	C(COO)(H)3	C(CH3)(OIr)(OH)	H(CCHH)	109.5073	0.017	3	109.5073	0.000	3	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OIr)2	H(CCHH)	C(COO)(H)3	C(CH3)(OIr)2	H(CCHH)	109.9471	0.839	15	109.9471	0.704	15	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OMg)(OH)	H(CCHH)	C(COO)(H)3	C(CH3)(OMg)(OH)	H(CCHH)	109.4780	0.036	3	109.4780	0.001	3	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OMg)2	H(CCHH)	C(COO)(H)3	C(CH3)(OMg)2	H(CCHH)	109.4590	0.027	6	109.4590	0.001	6	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OMn)(OC)	H(CCHH)	C(COO)(H)3	C(CH3)(OMn)(OC)	H(CCHH)	109.4837	0.382	15	109.4837	0.146	15	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OMn)(ONi)	H(CCHH)	C(COO)(H)3	C(CH3)(OMn)(ONi)	H(CCHH)	109.7319	0.546	12	109.7319	0.298	12	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OMn)(OZn)	H(CCHH)	C(COO)(H)3	C(CH3)(OMn)(OZn)	H(CCHH)	109.4550	0.023	3	109.4550	0.001	3	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OMn)2	H(CCHH)	C(COO)(H)3	C(CH3)(OMn)2	H(CCHH)	109.5966	1.257	126	109.5966	1.581	126	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OMo)2	H(CCHH)	C(COO)(H)3	C(CH3)(OMo)2	H(CCHH)	109.4570	0.051	13	109.4570	0.003	13	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(ONi)(OH)	H(CCHH)	C(COO)(H)3	C(CH3)(ONi)(OH)	H(CCHH)	109.4530	0.010	2	109.4530	0.000	2	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(ONi)(OSr)	H(CCHH)	C(COO)(H)3	C(CH3)(ONi)(OSr)	H(CCHH)	109.4900	0.027	2	109.4900	0.001	2	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(ONi)(OZn)	H(CCHH)	C(COO)(H)3	C(CH3)(ONi)(OZn)	H(CCHH)	109.4973	0.042	3	109.4973	0.002	3	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(ONi)2	H(CCHH)	C(COO)(H)3	C(CH3)(ONi)2	H(CCHH)	109.5129	0.667	178	109.5129	0.445	178	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OOs)2	H(CCHH)	C(COO)(H)3	C(CH3)(OOs)2	H(CCHH)	109.4670	0.042	18	109.4670	0.002	18	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OPd)(OC)	H(CCHH)	C(COO)(H)3	C(CH3)(OPd)(OC)	H(CCHH)	109.4963	0.053	3	109.4963	0.003	3	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OPd)(OZn)	H(CCHH)	C(COO)(H)3	C(CH3)(OPd)(OZn)	H(CCHH)	109.4473	0.087	9	109.4473	0.008	9	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OPd)2	H(CCHH)	C(COO)(H)3	C(CH3)(OPd)2	H(CCHH)	109.4743	0.165	412	109.4743	0.027	412	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OPt)2	H(CCHH)	C(COO)(H)3	C(CH3)(OPt)2	H(CCHH)	109.5147	0.137	24	109.5147	0.019	24	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(ORh)(OC)	H(CCHH)	C(COO)(H)3	C(CH3)(ORh)(OC)	H(CCHH)	109.4830	0.052	3	109.4830	0.003	3	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(ORh)2	H(CCHH)	C(COO)(H)3	C(CH3)(ORh)2	H(CCHH)	109.4915	0.368	215	109.4915	0.135	215	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(ORu)2	H(CCHH)	C(COO)(H)3	C(CH3)(ORu)2	H(CCHH)	109.5747	2.206	98	109.5747	4.868	98	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OSn)2	H(CCHH)	C(COO)(H)3	C(CH3)(OSn)2	H(CCHH)	109.4428	0.051	11	109.4428	0.003	11	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OSr)(OZn)	H(CCHH)	C(COO)(H)3	C(CH3)(OSr)(OZn)	H(CCHH)	109.4873	0.106	3	109.4873	0.011	3	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OTi)(OC)	H(CCHH)	C(COO)(H)3	C(CH3)(OTi)(OC)	H(CCHH)	109.7157	5.232	3	109.7157	27.372	3	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OV)2	H(CCHH)	C(COO)(H)3	C(CH3)(OV)2	H(CCHH)	109.4722	0.043	9	109.4722	0.002	9	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OW)2	H(CCHH)	C(COO)(H)3	C(CH3)(OW)2	H(CCHH)	109.4180	0.087	3	109.4180	0.007	3	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(H)3	C(CH3)(OZn)2	H(CCHH)	C(COO)(H)3	C(CH3)(OZn)2	H(CCHH)	109.4563	0.184	111	109.4563	0.034	111	109.5262	0.556	2090	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:S-2:	C-4:	C(COS)(H)3	C(CH3)(OCo)(SPt)	H(CCHH)	C(COS)(H)3	C(CH3)(OCo)(SPt)	H(CCHH)	109.4816	0.036	25	109.4816	0.001	25	109.4824	0.002	75	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:S-2:	C-4:	C(COS)(H)3	C(CH3)(ONi)(SPt)	H(CCHH)	C(COS)(H)3	C(CH3)(ONi)(SPt)	H(CCHH)	109.4888	0.053	34	109.4888	0.003	34	109.4824	0.002	75	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:O-2:S-2:	C-4:	C(COS)(H)3	C(CH3)(OZn)(SPt)	H(CCHH)	C(COS)(H)3	C(CH3)(OZn)(SPt)	H(CCHH)	109.4701	0.044	16	109.4701	0.002	16	109.4824	0.002	75	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:S-2:O-2:	C-4:	C(COS)(H)3	C(CH3)(SPt)(OV)	H(CCHH)	C(COS)(H)3	C(CH3)(SPt)(OV)	H(CCHH)	109.4832	0.026	5	109.4832	0.001	5	109.4832	0.001	5	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:S-2:S-2:	C-4:	C(CSS)(H)3	C(CH3)(SNi)(SS)	H(CCHH)	C(CSS)(H)3	C(CH3)(SNi)(SS)	H(CCHH)	109.4660	0.037	4	109.4660	0.001	4	109.4661	0.001	10	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:S-2:S-2:	C-4:	C(CSS)(H)3	C(CH3)(SNi)2	H(CCHH)	C(CSS)(H)3	C(CH3)(SNi)2	H(CCHH)	109.4670	0.040	3	109.4670	0.002	3	109.4661	0.001	10	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:2:	4:	C-3:H-1:H-1:H-1:	C-4:S-2:S-2:	C-4:	C(CSS)(H)3	C(CH3)(SPt)(SS)	H(CCHH)	C(CSS)(H)3	C(CH3)(SPt)(SS)	H(CCHH)	109.4653	0.041	3	109.4653	0.002	3	109.4661	0.001	10	109.5092	0.606	2268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:4:	4:	C-3:H-1:H-1:H-1:	B-4:C-2:C-4:	C-4:	C(CBC)(H)3	C(BC[6a]2C)(CN[6])(CH3)	H(CCHH)	C(CBC)(H)3	C(BC[6a]2C)(CN[6])(CH3)	H(CCHH)	109.4420	0.028	2	109.4420	0.001	2	109.4655	0.001	4	109.4757	0.001	19	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:4:	4:	C-3:H-1:H-1:H-1:	B-4:C-2:C-4:	C-4:	C(CBC)(H)3	C(BC[6a]3)(CN[6])(CH3)	H(CCHH)	C(CBC)(H)3	C(BC[6a]3)(CN[6])(CH3)	H(CCHH)	109.4890	0.008	2	109.4890	0.000	2	109.4655	0.001	4	109.4757	0.001	19	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-2:C-4:	C-4:	C(CCN)(H)3	C(CC[5]HH)(NC[6a])(CH3)	H(CCHH)	C(CCN)(H)3	C(CC[5]HH)(NC[6a])(CH3)	H(CCHH)	109.4840	0.023	2	109.4840	0.001	2	109.4840	0.001	2	109.4757	0.001	19	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:4:	4:	C-3:H-1:H-1:H-1:	C[5]-4:N-2:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]2Fe)(NC[6a])(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]2Fe)(NC[6a])(CH3)	H(CCHH)	109.4765	0.008	2	109.4765	0.000	2	109.4954	0.000	5	109.4757	0.001	19	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:4:	4:	C-3:H-1:H-1:H-1:	C[5]-4:N-2:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]2Fe)(NN[5a])(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]2Fe)(NN[5a])(CH3)	H(CCHH)	109.5080	0.015	3	109.5080	0.000	3	109.4954	0.000	5	109.4757	0.001	19	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:4:	4:	C-3:H-1:H-1:H-1:	C[6]-4:N-2:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]2H)(NC[6a])(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]2H)(NC[6a])(CH3)	H(CCHH)	109.4845	0.011	2	109.4845	0.000	2	109.4845	0.000	2	109.4757	0.001	19	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:4:	4:	C-3:H-1:H-1:H-1:	C[6]-4:P-2:C-4:	C-4:	C(CC[6]P)(H)3	C(C[6]C[6]P[6]H)(PC[6a])(CH3)	H(CCHH)	C(CC[6]P)(H)3	C(C[6]C[6]P[6]H)(PC[6a])(CH3)	H(CCHH)	109.4737	0.010	3	109.4737	0.000	3	109.4737	0.000	3	109.4757	0.001	19	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:2:4:	4:	C-3:H-1:H-1:H-1:	P[5]-4:N-2:C-4:	C-4:	C(CP[5]N)(H)3	C(P[5]C[5]2W)(NP[5])(CH3)	H(CCHH)	C(CP[5]N)(H)3	C(P[5]C[5]2W)(NP[5])(CH3)	H(CCHH)	109.4473	0.038	3	109.4473	0.001	3	109.4473	0.001	3	109.4757	0.001	19	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:Br-1:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(Br)(H)2	C(CBrHH)(CBrC)(H)	H(CBrCH)	C(CCH)(Br)(H)2	C(CBrHH)(CBrC)(H)	H(CBrCH)	109.8615	0.050	2	109.8615	0.003	2	109.4248	0.130	6	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:Br-1:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(Br)(H)2	C(CBrHH)(CCH)(H)	H(CBrCH)	C(CCH)(Br)(H)2	C(CBrHH)(CCH)(H)	H(CBrCH)	109.2065	0.159	4	109.2065	0.025	4	109.4248	0.130	6	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:Br-1:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCO)(Br)(H)2	C(CBrHH)(CCO)(O)	H(CBrCH)	C(CCO)(Br)(H)2	C(CBrHH)(CCO)(O)	H(CBrCH)	109.0875	0.015	2	109.0875	0.000	2	109.0875	0.000	2	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:Br-1:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(Br)(H)2	C(CBrHH)(NCC)(O)	H(CBrCH)	C(CNO)(Br)(H)2	C(CBrHH)(NCC)(O)	H(CBrCH)	110.0210	0.049	2	110.0210	0.002	2	109.9838	0.004	4	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:Br-1:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(Br)(H)2	C(CBrHH)(NCH)(O)	H(CBrCH)	C(CNO)(Br)(H)2	C(CBrHH)(NCH)(O)	H(CBrCH)	109.9465	0.056	2	109.9465	0.003	2	109.9838	0.004	4	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:Cl-1:Cl-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCO)(Cl)2(H)	C(CCl2H)(CCH)(O)	H(CCl2C)	C(CCO)(Cl)2(H)	C(CCl2H)(CCH)(O)	H(CCl2C)	113.3090	0.000	1	113.3090	0.000	1	113.3090	0.000	1	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:Cl-1:Cl-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(Cl)2(H)	C(CCl2H)(NCC)(O)	H(CCl2C)	C(CNO)(Cl)2(H)	C(CCl2H)(NCC)(O)	H(CCl2C)	109.5100	0.000	1	109.5100	0.000	1	111.6289	19.532	7	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:Cl-1:Cl-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(Cl)2(H)	C(CCl2H)(NHP)(O)	H(CCl2C)	C(CNO)(Cl)2(H)	C(CCl2H)(NHP)(O)	H(CCl2C)	114.4770	6.105	3	114.4770	37.266	3	111.6289	19.532	7	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:Cl-1:Cl-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(Cl)2(H)	C(CCl2H)(NHS)(O)	H(CCl2C)	C(CNO)(Cl)2(H)	C(CCl2H)(NHS)(O)	H(CCl2C)	109.4870	0.189	3	109.4870	0.036	3	111.6289	19.532	7	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:Cl-1:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(Cl)(H)2	C(CClHH)(CCH)(H)	H(CClCH)	C(CCH)(Cl)(H)2	C(CClHH)(CCH)(H)	H(CClCH)	108.8004	0.619	8	108.8004	0.383	8	108.8004	0.383	8	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:Cl-1:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCO)(Cl)(H)2	C(CClHH)(CCC)(O)	H(CClCH)	C(CCO)(Cl)(H)2	C(CClHH)(CCC)(O)	H(CClCH)	108.9430	0.006	2	108.9430	0.000	2	109.1304	0.146	29	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:Cl-1:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCO)(Cl)(H)2	C(CClHH)(CCH)(O)	H(CClCH)	C(CCO)(Cl)(H)2	C(CClHH)(CCH)(O)	H(CClCH)	108.4220	1.551	2	108.4220	2.407	2	109.1304	0.146	29	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:Cl-1:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCO)(Cl)(H)2	C(CClHH)(CCN)(O)	H(CClCH)	C(CCO)(Cl)(H)2	C(CClHH)(CCN)(O)	H(CClCH)	109.2021	0.141	25	109.2021	0.020	25	109.1304	0.146	29	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:Cl-1:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(Cl)(H)2	C(CClHH)(NCC)(O)	H(CClCH)	C(CNO)(Cl)(H)2	C(CClHH)(NCC)(O)	H(CClCH)	110.8325	1.634	2	110.8325	2.670	2	108.4908	1.030	32	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:Cl-1:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(Cl)(H)2	C(CClHH)(NCH)(O)	H(CClCH)	C(CNO)(Cl)(H)2	C(CClHH)(NCH)(O)	H(CClCH)	108.2763	0.795	26	108.2763	0.633	26	108.4908	1.030	32	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:Cl-1:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(Cl)(H)2	C(CClHH)(NHP)(O)	H(CClCH)	C(CNO)(Cl)(H)2	C(CClHH)(NHP)(O)	H(CClCH)	109.2365	0.028	2	109.2365	0.001	2	108.4908	1.030	32	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:Cl-1:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(Cl)(H)2	C(CClHH)(NHS)(O)	H(CClCH)	C(CNO)(Cl)(H)2	C(CClHH)(NHS)(O)	H(CClCH)	108.1910	0.031	2	108.1910	0.001	2	108.4908	1.030	32	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:F-1:F-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(F)2(H)	C(CFFH)(NCC)(O)	H(CCFF)	C(CNO)(F)2(H)	C(CFFH)(NCC)(O)	H(CCFF)	111.5198	0.401	5	111.5198	0.161	5	111.5198	0.161	5	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:F-1:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(F)(H)2	C(CFHH)(CCH)(H)	H(CCFH)	C(CCH)(F)(H)2	C(CFHH)(CCH)(H)	H(CCFH)	109.4535	0.043	2	109.4535	0.002	2	109.4535	0.002	2	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(H)3	C(CH3)(CCC)(H)	H(CCHH)	C(CCH)(H)3	C(CH3)(CCC)(H)	H(CCHH)	109.5294	0.517	150	109.5294	0.267	150	109.6113	1.547	559	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(H)3	C(CH3)(CCF)(H)	H(CCHH)	C(CCH)(H)3	C(CH3)(CCF)(H)	H(CCHH)	109.4788	0.072	6	109.4788	0.005	6	109.6113	1.547	559	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(H)3	C(CH3)(CCH)(H)	H(CCHH)	C(CCH)(H)3	C(CH3)(CCH)(H)	H(CCHH)	109.6199	1.446	346	109.6199	2.092	346	109.6113	1.547	559	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(H)3	C(CH3)(CCN)(H)	H(CCHH)	C(CCH)(H)3	C(CH3)(CCN)(H)	H(CCHH)	109.4945	0.013	2	109.4945	0.000	2	109.6113	1.547	559	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(H)3	C(CH3)(CCO)(H)	H(CCHH)	C(CCH)(H)3	C(CH3)(CCO)(H)	H(CCHH)	110.9455	2.004	6	110.9455	4.016	6	109.6113	1.547	559	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(H)3	C(CH3)(CCS)(H)	H(CCHH)	C(CCH)(H)3	C(CH3)(CCS)(H)	H(CCHH)	109.4415	0.019	2	109.4415	0.000	2	109.6113	1.547	559	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(H)3	C(CH3)(CHH)(H)	H(CCHH)	C(CCH)(H)3	C(CH3)(CHH)(H)	H(CCHH)	109.4383	0.060	3	109.4383	0.004	3	109.6113	1.547	559	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(H)3	C(CH3)(CHO)(H)	H(CCHH)	C(CCH)(H)3	C(CH3)(CHO)(H)	H(CCHH)	109.4542	0.030	5	109.4542	0.001	5	109.6113	1.547	559	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(H)3	C(CH3)(CHP)(H)	H(CCHH)	C(CCH)(H)3	C(CH3)(CHP)(H)	H(CCHH)	109.4972	0.052	21	109.4972	0.003	21	109.6113	1.547	559	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(H)3	C(CH3)(CHS)(H)	H(CCHH)	C(CCH)(H)3	C(CH3)(CHS)(H)	H(CCHH)	109.4814	0.028	5	109.4814	0.001	5	109.6113	1.547	559	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(H)3	C(CH3)(CNO)(H)	H(CCHH)	C(CCH)(H)3	C(CH3)(CNO)(H)	H(CCHH)	110.1525	2.334	13	110.1525	5.447	13	109.6113	1.547	559	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:I-1:	C-4:	C(CCI)(H)3	C(CH3)(CCH)(I)	H(CCHH)	C(CCI)(H)3	C(CH3)(CCH)(I)	H(CCHH)	109.4622	0.033	8	109.4622	0.001	8	109.4798	0.119	17	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:I-1:	C-4:	C(CCI)(H)3	C(CH3)(CCO)(I)	H(CCHH)	C(CCI)(H)3	C(CH3)(CCO)(I)	H(CCHH)	109.4953	0.487	9	109.4953	0.237	9	109.4798	0.119	17	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCO)(H)3	C(CH3)(CCC)(O)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCC)(O)	H(CCHH)	109.4844	0.499	403	109.4844	0.249	403	109.6289	1.035	962	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(O)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(O)	H(CCHH)	109.6795	1.038	328	109.6795	1.077	328	109.6289	1.035	962	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCO)(H)3	C(CH3)(CCN)(O)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCN)(O)	H(CCHH)	109.7550	1.285	161	109.7550	1.650	161	109.6289	1.035	962	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCO)(H)3	C(CH3)(CCO)(O)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCO)(O)	H(CCHH)	109.4862	0.043	12	109.4862	0.002	12	109.6289	1.035	962	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCO)(H)3	C(CH3)(CCP)(O)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCP)(O)	H(CCHH)	109.4676	0.042	18	109.4676	0.002	18	109.6289	1.035	962	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCO)(H)3	C(CH3)(CCS)(O)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCS)(O)	H(CCHH)	109.6691	0.613	29	109.6691	0.376	29	109.6289	1.035	962	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCO)(H)3	C(CH3)(CHH)(O)	H(CCHH)	C(CCO)(H)3	C(CH3)(CHH)(O)	H(CCHH)	109.4913	0.065	3	109.4913	0.004	3	109.6289	1.035	962	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCO)(H)3	C(CH3)(CHN)(O)	H(CCHH)	C(CCO)(H)3	C(CH3)(CHN)(O)	H(CCHH)	118.3017	3.810	3	118.3017	14.516	3	109.6289	1.035	962	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCO)(H)3	C(CH3)(COO)(O)	H(CCHH)	C(CCO)(H)3	C(CH3)(COO)(O)	H(CCHH)	109.4718	0.056	5	109.4718	0.003	5	109.6289	1.035	962	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(CHN)(H)3	C(CH3)(NCC)(H)	H(CCHH)	C(CHN)(H)3	C(CH3)(NCC)(H)	H(CCHH)	109.4803	0.049	3	109.4803	0.002	3	110.4663	7.643	9	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(CHN)(H)3	C(CH3)(NCH)(H)	H(CCHH)	C(CHN)(H)3	C(CH3)(NCH)(H)	H(CCHH)	112.4587	4.651	3	112.4587	21.633	3	110.4663	7.643	9	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(CHN)(H)3	C(CH3)(NCO)(H)	H(CCHH)	C(CHN)(H)3	C(CH3)(NCO)(H)	H(CCHH)	109.4600	0.070	3	109.4600	0.005	3	110.4663	7.643	9	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(H)3	C(CH3)(NCC)(O)	H(CCHH)	C(CNO)(H)3	C(CH3)(NCC)(O)	H(CCHH)	109.4752	0.742	598	109.4752	0.551	598	109.5268	1.022	1621	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(H)3	C(CH3)(NCH)(O)	H(CCHH)	C(CNO)(H)3	C(CH3)(NCH)(O)	H(CCHH)	109.5951	1.237	753	109.5951	1.530	753	109.5268	1.022	1621	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(H)3	C(CH3)(NCN)(O)	H(CCHH)	C(CNO)(H)3	C(CH3)(NCN)(O)	H(CCHH)	109.4682	0.027	34	109.4682	0.001	34	109.5268	1.022	1621	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(H)3	C(CH3)(NCO)(O)	H(CCHH)	C(CNO)(H)3	C(CH3)(NCO)(O)	H(CCHH)	109.4392	0.043	13	109.4392	0.002	13	109.5268	1.022	1621	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(H)3	C(CH3)(NHH)(O)	H(CCHH)	C(CNO)(H)3	C(CH3)(NHH)(O)	H(CCHH)	109.6339	0.884	39	109.6339	0.782	39	109.5268	1.022	1621	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(H)3	C(CH3)(NHN)(O)	H(CCHH)	C(CNO)(H)3	C(CH3)(NHN)(O)	H(CCHH)	109.3803	1.051	126	109.3803	1.104	126	109.5268	1.022	1621	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(H)3	C(CH3)(NHO)(O)	H(CCHH)	C(CNO)(H)3	C(CH3)(NHO)(O)	H(CCHH)	109.4947	0.023	6	109.4947	0.001	6	109.5268	1.022	1621	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(H)3	C(CH3)(NHP)(O)	H(CCHH)	C(CNO)(H)3	C(CH3)(NHP)(O)	H(CCHH)	109.4815	0.073	2	109.4815	0.005	2	109.5268	1.022	1621	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(H)3	C(CH3)(NHS)(O)	H(CCHH)	C(CNO)(H)3	C(CH3)(NHS)(O)	H(CCHH)	109.4662	0.030	44	109.4662	0.001	44	109.5268	1.022	1621	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(H)3	C(CH3)(NNS)(O)	H(CCHH)	C(CNO)(H)3	C(CH3)(NNS)(O)	H(CCHH)	109.4810	0.035	6	109.4810	0.001	6	109.5268	1.022	1621	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:S-1:	C-4:	C(CNS)(H)3	C(CH3)(NCC)(S)	H(CCHH)	C(CNS)(H)3	C(CH3)(NCC)(S)	H(CCHH)	109.4554	0.017	5	109.4554	0.000	5	109.1200	1.322	24	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:S-1:	C-4:	C(CNS)(H)3	C(CH3)(NCH)(S)	H(CCHH)	C(CNS)(H)3	C(CH3)(NCH)(S)	H(CCHH)	109.0946	0.595	7	109.0946	0.354	7	109.1200	1.322	24	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:S-1:	C-4:	C(CNS)(H)3	C(CH3)(NHH)(S)	H(CCHH)	C(CNS)(H)3	C(CH3)(NHH)(S)	H(CCHH)	108.8373	1.824	9	108.8373	3.328	9	109.1200	1.322	24	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:S-1:	C-4:	C(CNS)(H)3	C(CH3)(NHS)(S)	H(CCHH)	C(CNS)(H)3	C(CH3)(NHS)(S)	H(CCHH)	109.4687	0.021	3	109.4687	0.000	3	109.1200	1.322	24	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-3:O-1:	C-4:	C(COO)(H)3	C(CH3)(OCH)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(OCH)(O)	H(CCHH)	109.4637	0.077	3	109.4637	0.006	3	109.4602	0.003	6	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:H-1:	C-4:O-3:O-1:	C-4:	C(COO)(H)3	C(CH3)(OHO)(O)	H(CCHH)	C(COO)(H)3	C(CH3)(OHO)(O)	H(CCHH)	109.4567	0.041	3	109.4567	0.002	3	109.4602	0.003	6	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:I-1:	C-4:C-3:H-1:	C-4:	C(CCH)(H)2(I)	C(CHHI)(CCI)(H)	H(CCHI)	C(CCH)(H)2(I)	C(CHHI)(CCI)(H)	H(CCHI)	109.6930	0.042	2	109.6930	0.002	2	109.6930	0.002	2	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:1:	4:	C-3:H-1:H-1:I-1:	C-4:N-3:O-1:	C-4:	C(CNO)(H)2(I)	C(CHHI)(NCH)(O)	H(CCHI)	C(CNO)(H)2(I)	C(CHHI)(NCH)(O)	H(CCHI)	109.9390	0.008	2	109.9390	0.000	2	109.9390	0.000	2	109.5639	1.182	3298	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:Br-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(Br)(H)2	C(CBrHH)(CHI)(OS)	H(CBrCH)	C(CCO)(Br)(H)2	C(CBrHH)(CHI)(OS)	H(CBrCH)	109.2130	0.016	2	109.2130	0.000	2	109.2130	0.000	2	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:Cl-1:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CNO)(Cl)(H)2	C(CClHH)(NPtH)(ON)	H(CClCH)	C(CNO)(Cl)(H)2	C(CClHH)(NPtH)(ON)	H(CClCH)	109.6230	0.008	2	109.6230	0.000	2	109.6230	0.000	2	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:F-1:F-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(F)2(H)	C(CFFH)(CCH)(OMn)	H(CCFF)	C(CCO)(F)2(H)	C(CFFH)(CCH)(OMn)	H(CCFF)	109.2950	0.000	1	109.2950	0.000	1	109.2950	0.000	1	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(CCC)(H)3	C(CH3)(CCH)(CC)	H(CCHH)	C(CCC)(H)3	C(CH3)(CCH)(CC)	H(CCHH)	109.4801	0.039	9	109.4801	0.002	9	109.5515	0.255	48	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(CCC)(H)3	C(CH3)(CCH)(CH)	H(CCHH)	C(CCC)(H)3	C(CH3)(CCH)(CH)	H(CCHH)	109.4830	0.006	2	109.4830	0.000	2	109.5515	0.255	48	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(CCC)(H)3	C(CH3)(CCH)(CN)	H(CCHH)	C(CCC)(H)3	C(CH3)(CCH)(CN)	H(CCHH)	109.4755	0.006	2	109.4755	0.000	2	109.5515	0.255	48	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(CCC)(H)3	C(CH3)(CCH)(COs)	H(CCHH)	C(CCC)(H)3	C(CH3)(CCH)(COs)	H(CCHH)	109.4813	0.058	3	109.4813	0.003	3	109.5515	0.255	48	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(CCC)(H)3	C(CH3)(CCO)(CC)	H(CCHH)	C(CCC)(H)3	C(CH3)(CCO)(CC)	H(CCHH)	109.4708	0.040	5	109.4708	0.002	5	109.5515	0.255	48	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(CCC)(H)3	C(CH3)(CHH)(CC)	H(CCHH)	C(CCC)(H)3	C(CH3)(CHH)(CC)	H(CCHH)	109.6234	0.714	24	109.6234	0.510	24	109.5515	0.255	48	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(CCC)(H)3	C(CH3)(COO)(CC)	H(CCHH)	C(CCC)(H)3	C(CH3)(COO)(CC)	H(CCHH)	109.4923	0.032	3	109.4923	0.001	3	109.5515	0.255	48	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCN)(H)3	C(CH3)(CCC)(NC)	H(CCHH)	C(CCN)(H)3	C(CH3)(CCC)(NC)	H(CCHH)	109.4678	0.465	19	109.4678	0.216	19	109.6081	0.570	265	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCN)(H)3	C(CH3)(CCC)(NH)	H(CCHH)	C(CCN)(H)3	C(CH3)(CCC)(NH)	H(CCHH)	109.4397	0.017	3	109.4397	0.000	3	109.6081	0.570	265	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCN)(H)3	C(CH3)(CCC)(NN)	H(CCHH)	C(CCN)(H)3	C(CH3)(CCC)(NN)	H(CCHH)	109.9743	2.049	3	109.9743	4.197	3	109.6081	0.570	265	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCN)(H)3	C(CH3)(CCH)(NC)	H(CCHH)	C(CCN)(H)3	C(CH3)(CCH)(NC)	H(CCHH)	109.4543	0.026	3	109.4543	0.001	3	109.6081	0.570	265	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCN)(H)3	C(CH3)(CCH)(NN)	H(CCHH)	C(CCN)(H)3	C(CH3)(CCH)(NN)	H(CCHH)	110.0334	1.019	11	110.0334	1.038	11	109.6081	0.570	265	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCN)(H)3	C(CH3)(CCH)(NO)	H(CCHH)	C(CCN)(H)3	C(CH3)(CCH)(NO)	H(CCHH)	109.4847	0.020	3	109.4847	0.000	3	109.6081	0.570	265	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCN)(H)3	C(CH3)(CCN)(NC)	H(CCHH)	C(CCN)(H)3	C(CH3)(CCN)(NC)	H(CCHH)	109.4726	0.025	5	109.4726	0.001	5	109.6081	0.570	265	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCN)(H)3	C(CH3)(CCN)(NN)	H(CCHH)	C(CCN)(H)3	C(CH3)(CCN)(NN)	H(CCHH)	109.5887	0.468	63	109.5887	0.219	63	109.6081	0.570	265	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCN)(H)3	C(CH3)(CCN)(NO)	H(CCHH)	C(CCN)(H)3	C(CH3)(CCN)(NO)	H(CCHH)	109.6551	1.456	38	109.6551	2.120	38	109.6081	0.570	265	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCN)(H)3	C(CH3)(CCN)(NZr)	H(CCHH)	C(CCN)(H)3	C(CH3)(CCN)(NZr)	H(CCHH)	110.6900	1.289	3	110.6900	1.662	3	109.6081	0.570	265	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCN)(H)3	C(CH3)(CCO)(NN)	H(CCHH)	C(CCN)(H)3	C(CH3)(CCO)(NN)	H(CCHH)	109.4649	0.071	35	109.4649	0.005	35	109.6081	0.570	265	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCN)(H)3	C(CH3)(CCO)(NO)	H(CCHH)	C(CCN)(H)3	C(CH3)(CCO)(NO)	H(CCHH)	110.0732	1.178	6	110.0732	1.388	6	109.6081	0.570	265	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCN)(H)3	C(CH3)(CHN)(NN)	H(CCHH)	C(CCN)(H)3	C(CH3)(CHN)(NN)	H(CCHH)	109.4683	0.016	3	109.4683	0.000	3	109.6081	0.570	265	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCN)(H)3	C(CH3)(CHS)(NC)	H(CCHH)	C(CCN)(H)3	C(CH3)(CHS)(NC)	H(CCHH)	109.5010	0.006	2	109.5010	0.000	2	109.6081	0.570	265	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCN)(H)3	C(CH3)(CNN)(NO)	H(CCHH)	C(CCN)(H)3	C(CH3)(CNN)(NO)	H(CCHH)	109.4823	0.021	3	109.4823	0.000	3	109.6081	0.570	265	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCN)(H)3	C(CH3)(CNO)(NN)	H(CCHH)	C(CCN)(H)3	C(CH3)(CNO)(NN)	H(CCHH)	109.4693	0.028	3	109.4693	0.001	3	109.6081	0.570	265	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCN)(H)3	C(CH3)(CNO)(NO)	H(CCHH)	C(CCN)(H)3	C(CH3)(CNO)(NO)	H(CCHH)	109.7447	0.796	25	109.7447	0.634	25	109.6081	0.570	265	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCN)(H)3	C(CH3)(CNS)(NN)	H(CCHH)	C(CCN)(H)3	C(CH3)(CNS)(NN)	H(CCHH)	109.4723	0.018	3	109.4723	0.000	3	109.6081	0.570	265	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCN)(H)3	C(CH3)(COO)(NN)	H(CCHH)	C(CCN)(H)3	C(CH3)(COO)(NN)	H(CCHH)	109.4893	0.084	25	109.4893	0.007	25	109.6081	0.570	265	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCN)(H)3	C(CH3)(COO)(NO)	H(CCHH)	C(CCN)(H)3	C(CH3)(COO)(NO)	H(CCHH)	109.4642	0.024	9	109.4642	0.001	9	109.6081	0.570	265	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCC)(OAl)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCC)(OAl)	H(CCHH)	109.4728	0.067	16	109.4728	0.005	16	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCC)(OC)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCC)(OC)	H(CCHH)	109.4580	0.026	5	109.4580	0.001	5	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCC)(OCo)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCC)(OCo)	H(CCHH)	109.4464	0.621	11	109.4464	0.386	11	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCC)(OCr)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCC)(OCr)	H(CCHH)	109.4807	0.038	32	109.4807	0.001	32	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCC)(OCu)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCC)(OCu)	H(CCHH)	109.4733	0.037	35	109.4733	0.001	35	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCC)(OFe)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCC)(OFe)	H(CCHH)	109.4842	0.037	39	109.4842	0.001	39	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCC)(OH)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCC)(OH)	H(CCHH)	109.4989	0.473	47	109.4989	0.224	47	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCC)(OIr)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCC)(OIr)	H(CCHH)	109.4752	0.055	5	109.4752	0.003	5	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCC)(OMg)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCC)(OMg)	H(CCHH)	109.4754	0.044	5	109.4754	0.002	5	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCC)(OMo)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCC)(OMo)	H(CCHH)	109.4701	0.017	10	109.4701	0.000	10	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCC)(ONi)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCC)(ONi)	H(CCHH)	111.0521	3.523	35	111.0521	12.409	35	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCC)(OPd)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCC)(OPd)	H(CCHH)	109.4564	0.059	69	109.4564	0.003	69	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCC)(OPt)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCC)(OPt)	H(CCHH)	109.4707	0.038	22	109.4707	0.001	22	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCC)(ORh)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCC)(ORh)	H(CCHH)	109.4789	0.032	8	109.4789	0.001	8	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCC)(ORu)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCC)(ORu)	H(CCHH)	109.4709	0.032	14	109.4709	0.001	14	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCC)(OZn)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCC)(OZn)	H(CCHH)	109.4898	0.050	6	109.4898	0.002	6	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(OAl)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(OAl)	H(CCHH)	109.4773	0.358	107	109.4773	0.128	107	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(OB)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(OB)	H(CCHH)	109.4485	0.008	2	109.4485	0.000	2	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(OBa)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(OBa)	H(CCHH)	109.4767	0.057	12	109.4767	0.003	12	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(OC)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(OC)	H(CCHH)	109.7938	1.066	23	109.7938	1.136	23	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(OCo)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(OCo)	H(CCHH)	109.5550	0.603	239	109.5550	0.364	239	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(OCr)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(OCr)	H(CCHH)	109.4730	0.049	123	109.4730	0.002	123	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(OCu)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(OCu)	H(CCHH)	109.4766	0.746	391	109.4766	0.557	391	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(OFe)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(OFe)	H(CCHH)	109.5007	0.420	114	109.5007	0.177	114	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(OGa)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(OGa)	H(CCHH)	109.4763	0.023	3	109.4763	0.001	3	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(OH)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(OH)	H(CCHH)	109.5283	0.278	37	109.5283	0.077	37	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(OIr)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(OIr)	H(CCHH)	109.5092	1.297	572	109.5092	1.682	572	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(OMg)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(OMg)	H(CCHH)	109.4710	0.032	23	109.4710	0.001	23	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(OMn)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(OMn)	H(CCHH)	109.4726	0.036	108	109.4726	0.001	108	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(OMo)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(OMo)	H(CCHH)	109.4809	0.040	46	109.4809	0.002	46	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(ONi)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(ONi)	H(CCHH)	109.4659	0.126	311	109.4659	0.016	311	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(OOs)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(OOs)	H(CCHH)	109.4633	0.040	30	109.4633	0.002	30	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(OPd)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(OPd)	H(CCHH)	109.4805	1.131	248	109.4805	1.279	248	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(OPt)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(OPt)	H(CCHH)	109.4944	0.406	442	109.4944	0.165	442	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(ORe)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(ORe)	H(CCHH)	109.4686	0.045	59	109.4686	0.002	59	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(ORh)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(ORh)	H(CCHH)	109.4720	0.097	150	109.4720	0.009	150	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(ORu)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(ORu)	H(CCHH)	109.5748	1.227	384	109.5748	1.506	384	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(OS)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(OS)	H(CCHH)	109.4817	0.044	3	109.4817	0.002	3	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(OSi)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(OSi)	H(CCHH)	109.4633	0.028	3	109.4633	0.001	3	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(OSn)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(OSn)	H(CCHH)	109.4767	1.171	20	109.4767	1.372	20	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(OTi)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(OTi)	H(CCHH)	109.4761	0.046	7	109.4761	0.002	7	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(OV)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(OV)	H(CCHH)	109.5052	0.054	6	109.5052	0.003	6	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(OW)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(OW)	H(CCHH)	109.4853	0.036	6	109.4853	0.001	6	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCH)(OZn)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCH)(OZn)	H(CCHH)	109.5228	0.485	173	109.5228	0.235	173	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCI)(OC)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCI)(OC)	H(CCHH)	109.4733	0.014	3	109.4733	0.000	3	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCI)(ORu)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCI)(ORu)	H(CCHH)	109.4802	0.056	26	109.4802	0.003	26	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCN)(OCo)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCN)(OCo)	H(CCHH)	109.4703	0.024	7	109.4703	0.001	7	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCN)(OCu)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCN)(OCu)	H(CCHH)	109.4588	0.130	14	109.4588	0.017	14	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCN)(OFe)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCN)(OFe)	H(CCHH)	109.4428	0.046	10	109.4428	0.002	10	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCN)(ONi)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCN)(ONi)	H(CCHH)	109.4586	0.035	22	109.4586	0.001	22	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCN)(OZn)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCN)(OZn)	H(CCHH)	109.4945	0.016	2	109.4945	0.000	2	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCO)(OC)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCO)(OC)	H(CCHH)	109.4745	0.009	2	109.4745	0.000	2	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCO)(OH)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCO)(OH)	H(CCHH)	109.4840	0.091	2	109.4840	0.008	2	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCS)(OCo)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCS)(OCo)	H(CCHH)	109.4720	0.000	1	109.4720	0.000	1	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCS)(OH)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCS)(OH)	H(CCHH)	109.4507	0.029	17	109.4507	0.001	17	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCS)(OMn)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCS)(OMn)	H(CCHH)	109.4678	0.042	17	109.4678	0.002	17	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCS)(ONi)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCS)(ONi)	H(CCHH)	109.4723	0.020	7	109.4723	0.000	7	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CCS)(OZn)	H(CCHH)	C(CCO)(H)3	C(CH3)(CCS)(OZn)	H(CCHH)	109.4547	0.045	4	109.4547	0.002	4	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CHH)(OB)	H(CCHH)	C(CCO)(H)3	C(CH3)(CHH)(OB)	H(CCHH)	109.4497	0.032	3	109.4497	0.001	3	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CHN)(OC)	H(CCHH)	C(CCO)(H)3	C(CH3)(CHN)(OC)	H(CCHH)	109.4650	0.063	3	109.4650	0.004	3	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(H)3	C(CH3)(CHP)(OC)	H(CCHH)	C(CCO)(H)3	C(CH3)(CHP)(OC)	H(CCHH)	109.4833	0.017	3	109.4833	0.000	3	109.5131	0.698	4144	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:S-2:	C-4:	C(CCS)(H)3	C(CH3)(CCH)(SC)	H(CCHH)	C(CCS)(H)3	C(CH3)(CCH)(SC)	H(CCHH)	109.4745	0.024	11	109.4745	0.001	11	109.5612	1.564	476	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:S-2:	C-4:	C(CCS)(H)3	C(CH3)(CCH)(SIr)	H(CCHH)	C(CCS)(H)3	C(CH3)(CCH)(SIr)	H(CCHH)	108.9777	14.993	3	108.9777	224.776	3	109.5612	1.564	476	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:S-2:	C-4:	C(CCS)(H)3	C(CH3)(CCH)(SNi)	H(CCHH)	C(CCS)(H)3	C(CH3)(CCH)(SNi)	H(CCHH)	109.4814	0.040	12	109.4814	0.002	12	109.5612	1.564	476	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:S-2:	C-4:	C(CCS)(H)3	C(CH3)(CCH)(SRu)	H(CCHH)	C(CCS)(H)3	C(CH3)(CCH)(SRu)	H(CCHH)	109.4567	0.016	3	109.4567	0.000	3	109.5612	1.564	476	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:S-2:	C-4:	C(CCS)(H)3	C(CH3)(CCN)(SS)	H(CCHH)	C(CCS)(H)3	C(CH3)(CCN)(SS)	H(CCHH)	110.8632	3.956	6	110.8632	15.651	6	109.5612	1.564	476	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:S-2:	C-4:	C(CCS)(H)3	C(CH3)(CCS)(SMo)	H(CCHH)	C(CCS)(H)3	C(CH3)(CCS)(SMo)	H(CCHH)	109.7675	1.286	119	109.7675	1.654	119	109.5612	1.564	476	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:S-2:	C-4:	C(CCS)(H)3	C(CH3)(CCS)(SNi)	H(CCHH)	C(CCS)(H)3	C(CH3)(CCS)(SNi)	H(CCHH)	109.4680	0.048	16	109.4680	0.002	16	109.5612	1.564	476	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:S-2:	C-4:	C(CCS)(H)3	C(CH3)(CCS)(SPd)	H(CCHH)	C(CCS)(H)3	C(CH3)(CCS)(SPd)	H(CCHH)	109.4622	0.025	10	109.4622	0.001	10	109.5612	1.564	476	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:S-2:	C-4:	C(CCS)(H)3	C(CH3)(CCS)(SPt)	H(CCHH)	C(CCS)(H)3	C(CH3)(CCS)(SPt)	H(CCHH)	109.4750	0.022	4	109.4750	0.000	4	109.5612	1.564	476	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:S-2:	C-4:	C(CCS)(H)3	C(CH3)(CCS)(SW)	H(CCHH)	C(CCS)(H)3	C(CH3)(CCS)(SW)	H(CCHH)	109.4736	0.052	292	109.4736	0.003	292	109.5612	1.564	476	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:N-2:	C-4:	C(CNN)(H)3	C(CH3)(NCC)(NB)	H(CCHH)	C(CNN)(H)3	C(CH3)(NCC)(NB)	H(CCHH)	109.4830	0.074	3	109.4830	0.005	3	109.3838	0.266	28	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:N-2:	C-4:	C(CNN)(H)3	C(CH3)(NCC)(NC)	H(CCHH)	C(CNN)(H)3	C(CH3)(NCC)(NC)	H(CCHH)	109.2611	0.788	12	109.2611	0.621	12	109.3838	0.266	28	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:N-2:	C-4:	C(CNN)(H)3	C(CH3)(NCC)(NTi)	H(CCHH)	C(CNN)(H)3	C(CH3)(NCC)(NTi)	H(CCHH)	109.4630	0.015	3	109.4630	0.000	3	109.3838	0.266	28	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:N-2:	C-4:	C(CNN)(H)3	C(CH3)(NCH)(NS)	H(CCHH)	C(CNN)(H)3	C(CH3)(NCH)(NS)	H(CCHH)	109.5333	0.023	3	109.5333	0.001	3	109.3838	0.266	28	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:N-2:	C-4:	C(CNN)(H)3	C(CH3)(NHH)(NH)	H(CCHH)	C(CNN)(H)3	C(CH3)(NHH)(NH)	H(CCHH)	109.4840	0.026	3	109.4840	0.001	3	109.3838	0.266	28	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:N-2:	C-4:	C(CNN)(H)3	C(CH3)(NHH)(NO)	H(CCHH)	C(CNN)(H)3	C(CH3)(NHH)(NO)	H(CCHH)	109.4605	0.012	2	109.4605	0.000	2	109.3838	0.266	28	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:N-2:	C-4:	C(CNN)(H)3	C(CH3)(NHN)(NH)	H(CCHH)	C(CNN)(H)3	C(CH3)(NHN)(NH)	H(CCHH)	109.4010	0.016	2	109.4010	0.000	2	109.3838	0.266	28	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NCC)(OC)	H(CCHH)	C(CNO)(H)3	C(CH3)(NCC)(OC)	H(CCHH)	109.4628	0.035	5	109.4628	0.001	5	109.4819	0.048	98	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NCC)(OCd)	H(CCHH)	C(CNO)(H)3	C(CH3)(NCC)(OCd)	H(CCHH)	109.4542	0.036	5	109.4542	0.001	5	109.4819	0.048	98	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NCC)(OCo)	H(CCHH)	C(CNO)(H)3	C(CH3)(NCC)(OCo)	H(CCHH)	109.4827	0.021	6	109.4827	0.000	6	109.4819	0.048	98	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NCC)(OCu)	H(CCHH)	C(CNO)(H)3	C(CH3)(NCC)(OCu)	H(CCHH)	109.4946	0.035	14	109.4946	0.001	14	109.4819	0.048	98	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NCC)(OH)	H(CCHH)	C(CNO)(H)3	C(CH3)(NCC)(OH)	H(CCHH)	109.4675	0.055	6	109.4675	0.003	6	109.4819	0.048	98	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NCC)(OZn)	H(CCHH)	C(CNO)(H)3	C(CH3)(NCC)(OZn)	H(CCHH)	109.4725	0.018	2	109.4725	0.000	2	109.4819	0.048	98	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NCH)(OCa)	H(CCHH)	C(CNO)(H)3	C(CH3)(NCH)(OCa)	H(CCHH)	109.4604	0.031	5	109.4604	0.001	5	109.4819	0.048	98	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NCH)(OH)	H(CCHH)	C(CNO)(H)3	C(CH3)(NCH)(OH)	H(CCHH)	109.7247	0.806	6	109.7247	0.649	6	109.4819	0.048	98	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NCH)(OPd)	H(CCHH)	C(CNO)(H)3	C(CH3)(NCH)(OPd)	H(CCHH)	109.4520	0.021	2	109.4520	0.000	2	109.4819	0.048	98	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NCO)(OFe)	H(CCHH)	C(CNO)(H)3	C(CH3)(NCO)(OFe)	H(CCHH)	109.5177	0.419	3	109.5177	0.176	3	109.4819	0.048	98	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NCO)(OOs)	H(CCHH)	C(CNO)(H)3	C(CH3)(NCO)(OOs)	H(CCHH)	109.4940	0.062	5	109.4940	0.004	5	109.4819	0.048	98	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NHH)(OC)	H(CCHH)	C(CNO)(H)3	C(CH3)(NHH)(OC)	H(CCHH)	109.4750	0.038	3	109.4750	0.001	3	109.4819	0.048	98	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NHH)(OCd)	H(CCHH)	C(CNO)(H)3	C(CH3)(NHH)(OCd)	H(CCHH)	109.4393	0.107	8	109.4393	0.011	8	109.4819	0.048	98	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NHH)(OCu)	H(CCHH)	C(CNO)(H)3	C(CH3)(NHH)(OCu)	H(CCHH)	109.5247	0.057	3	109.5247	0.003	3	109.4819	0.048	98	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NHH)(OFe)	H(CCHH)	C(CNO)(H)3	C(CH3)(NHH)(OFe)	H(CCHH)	109.4640	0.023	2	109.4640	0.001	2	109.4819	0.048	98	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NHH)(OZn)	H(CCHH)	C(CNO)(H)3	C(CH3)(NHH)(OZn)	H(CCHH)	109.4721	0.072	8	109.4721	0.005	8	109.4819	0.048	98	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NHN)(OFe)	H(CCHH)	C(CNO)(H)3	C(CH3)(NHN)(OFe)	H(CCHH)	109.4946	0.028	5	109.4946	0.001	5	109.4819	0.048	98	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NHN)(ONi)	H(CCHH)	C(CNO)(H)3	C(CH3)(NHN)(ONi)	H(CCHH)	109.1577	0.305	3	109.1577	0.093	3	109.4819	0.048	98	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NHO)(ONi)	H(CCHH)	C(CNO)(H)3	C(CH3)(NHO)(ONi)	H(CCHH)	109.4797	0.084	3	109.4797	0.007	3	109.4819	0.048	98	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NHO)(OSn)	H(CCHH)	C(CNO)(H)3	C(CH3)(NHO)(OSn)	H(CCHH)	109.4710	0.014	2	109.4710	0.000	2	109.4819	0.048	98	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CNO)(H)3	C(CH3)(NHP)(OMo)	H(CCHH)	C(CNO)(H)3	C(CH3)(NHP)(OMo)	H(CCHH)	109.4755	0.039	2	109.4755	0.002	2	109.4819	0.048	98	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:S-2:	C-4:	C(CNS)(H)3	C(CH3)(NHH)(SCd)	H(CCHH)	C(CNS)(H)3	C(CH3)(NHH)(SCd)	H(CCHH)	109.4910	0.050	3	109.4910	0.002	3	109.4798	0.001	11	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:2:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:S-2:	C-4:	C(CNS)(H)3	C(CH3)(NHH)(SCu)	H(CCHH)	C(CNS)(H)3	C(CH3)(NHH)(SCu)	H(CCHH)	109.4756	0.025	8	109.4756	0.001	8	109.4798	0.001	11	109.5214	0.751	5075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(H)3	C(CH3)(CBC)(CCC)	H(CCHH)	C(CCC)(H)3	C(CH3)(CBC)(CCC)	H(CCHH)	109.4817	0.022	11	109.4817	0.000	11	109.5486	0.523	791	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(H)3	C(CH3)(CCC)(CCH)	H(CCHH)	C(CCC)(H)3	C(CH3)(CCC)(CCH)	H(CCHH)	109.4734	0.025	11	109.4734	0.001	11	109.5486	0.523	791	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(H)3	C(CH3)(CCC)(CCO)	H(CCHH)	C(CCC)(H)3	C(CH3)(CCC)(CCO)	H(CCHH)	109.4660	0.010	4	109.4660	0.000	4	109.5486	0.523	791	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(H)3	C(CH3)(CCC)(CHH)	H(CCHH)	C(CCC)(H)3	C(CH3)(CCC)(CHH)	H(CCHH)	109.5447	0.371	15	109.5447	0.137	15	109.5486	0.523	791	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(H)3	C(CH3)(CCC)(CHS)	H(CCHH)	C(CCC)(H)3	C(CH3)(CCC)(CHS)	H(CCHH)	109.4833	0.013	3	109.4833	0.000	3	109.5486	0.523	791	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(H)3	C(CH3)(CCC)2	H(CCHH)	C(CCC)(H)3	C(CH3)(CCC)2	H(CCHH)	109.4837	0.035	10	109.4837	0.001	10	109.5486	0.523	791	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(H)3	C(CH3)(CCH)(CCO)	H(CCHH)	C(CCC)(H)3	C(CH3)(CCH)(CCO)	H(CCHH)	109.4782	0.037	30	109.4782	0.001	30	109.5486	0.523	791	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(H)3	C(CH3)(CCH)(CHH)	H(CCHH)	C(CCC)(H)3	C(CH3)(CCH)(CHH)	H(CCHH)	109.4685	0.032	14	109.4685	0.001	14	109.5486	0.523	791	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(H)3	C(CH3)(CCH)(CHN)	H(CCHH)	C(CCC)(H)3	C(CH3)(CCH)(CHN)	H(CCHH)	109.4752	0.058	5	109.4752	0.003	5	109.5486	0.523	791	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(H)3	C(CH3)(CCH)(CHO)	H(CCHH)	C(CCC)(H)3	C(CH3)(CCH)(CHO)	H(CCHH)	109.4501	0.050	11	109.4501	0.002	11	109.5486	0.523	791	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(H)3	C(CH3)(CCH)(CHS)	H(CCHH)	C(CCC)(H)3	C(CH3)(CCH)(CHS)	H(CCHH)	109.4630	0.020	6	109.4630	0.000	6	109.5486	0.523	791	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(H)3	C(CH3)(CCH)(CNO)	H(CCHH)	C(CCC)(H)3	C(CH3)(CCH)(CNO)	H(CCHH)	109.4668	0.044	63	109.4668	0.002	63	109.5486	0.523	791	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(H)3	C(CH3)(CCH)(COO)	H(CCHH)	C(CCC)(H)3	C(CH3)(CCH)(COO)	H(CCHH)	109.4775	0.605	168	109.4775	0.366	168	109.5486	0.523	791	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(H)3	C(CH3)(CCH)2	H(CCHH)	C(CCC)(H)3	C(CH3)(CCH)2	H(CCHH)	109.6009	0.646	129	109.6009	0.418	129	109.5486	0.523	791	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(H)3	C(CH3)(CCN)(CCO)	H(CCHH)	C(CCC)(H)3	C(CH3)(CCN)(CCO)	H(CCHH)	109.4783	0.033	17	109.4783	0.001	17	109.5486	0.523	791	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(H)3	C(CH3)(CCN)2	H(CCHH)	C(CCC)(H)3	C(CH3)(CCN)2	H(CCHH)	109.4705	0.046	50	109.4705	0.002	50	109.5486	0.523	791	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(H)3	C(CH3)(CCO)(CHO)	H(CCHH)	C(CCC)(H)3	C(CH3)(CCO)(CHO)	H(CCHH)	110.5057	1.767	3	110.5057	3.123	3	109.5486	0.523	791	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(H)3	C(CH3)(CCO)2	H(CCHH)	C(CCC)(H)3	C(CH3)(CCO)2	H(CCHH)	110.6006	2.396	8	110.6006	5.739	8	109.5486	0.523	791	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(H)3	C(CH3)(CHH)(CHO)	H(CCHH)	C(CCC)(H)3	C(CH3)(CHH)(CHO)	H(CCHH)	109.4539	0.026	8	109.4539	0.001	8	109.5486	0.523	791	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(H)3	C(CH3)(CHH)(CNO)	H(CCHH)	C(CCC)(H)3	C(CH3)(CHH)(CNO)	H(CCHH)	109.5228	1.197	83	109.5228	1.433	83	109.5486	0.523	791	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(H)3	C(CH3)(CHH)(COO)	H(CCHH)	C(CCC)(H)3	C(CH3)(CHH)(COO)	H(CCHH)	109.6783	0.958	127	109.6783	0.917	127	109.5486	0.523	791	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(H)3	C(CH3)(CHN)(CNO)	H(CCHH)	C(CCC)(H)3	C(CH3)(CHN)(CNO)	H(CCHH)	109.4487	0.057	11	109.4487	0.003	11	109.5486	0.523	791	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(H)3	C(CH3)(CHO)(COO)	H(CCHH)	C(CCC)(H)3	C(CH3)(CHO)(COO)	H(CCHH)	109.4685	0.016	4	109.4685	0.000	4	109.5486	0.523	791	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(CCN)(H)3	C(CH3)(CCC)(NCH)	H(CCHH)	C(CCN)(H)3	C(CH3)(CCC)(NCH)	H(CCHH)	109.4764	0.048	22	109.4764	0.002	22	109.8241	3.003	169	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(CCN)(H)3	C(CH3)(CCH)(NCC)	H(CCHH)	C(CCN)(H)3	C(CH3)(CCH)(NCC)	H(CCHH)	109.4900	0.009	3	109.4900	0.000	3	109.8241	3.003	169	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(CCN)(H)3	C(CH3)(CCH)(NCH)	H(CCHH)	C(CCN)(H)3	C(CH3)(CCH)(NCH)	H(CCHH)	109.4736	0.307	94	109.4736	0.094	94	109.8241	3.003	169	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(CCN)(H)3	C(CH3)(CCH)(NHH)	H(CCHH)	C(CCN)(H)3	C(CH3)(CCH)(NHH)	H(CCHH)	109.4848	0.017	6	109.4848	0.000	6	109.8241	3.003	169	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(CCN)(H)3	C(CH3)(CCH)(NHN)	H(CCHH)	C(CCN)(H)3	C(CH3)(CCH)(NHN)	H(CCHH)	109.4814	0.029	12	109.4814	0.001	12	109.8241	3.003	169	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(CCN)(H)3	C(CH3)(CCH)(NHP)	H(CCHH)	C(CCN)(H)3	C(CH3)(CCH)(NHP)	H(CCHH)	113.2825	1.634	2	113.2825	2.670	2	109.8241	3.003	169	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(CCN)(H)3	C(CH3)(CCH)(NOO)	H(CCHH)	C(CCN)(H)3	C(CH3)(CCH)(NOO)	H(CCHH)	110.3800	2.320	6	110.3800	5.384	6	109.8241	3.003	169	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(CCN)(H)3	C(CH3)(CCN)(NHH)	H(CCHH)	C(CCN)(H)3	C(CH3)(CCN)(NHH)	H(CCHH)	109.4310	2.636	6	109.4310	6.950	6	109.8241	3.003	169	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(CCN)(H)3	C(CH3)(CCS)(NCC)	H(CCHH)	C(CCN)(H)3	C(CH3)(CCS)(NCC)	H(CCHH)	112.5640	2.723	6	112.5640	7.415	6	109.8241	3.003	169	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(CCN)(H)3	C(CH3)(CCS)(NCH)	H(CCHH)	C(CCN)(H)3	C(CH3)(CCS)(NCH)	H(CCHH)	109.4765	0.012	2	109.4765	0.000	2	109.8241	3.003	169	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(CCN)(H)3	C(CH3)(CHH)(NCC)	H(CCHH)	C(CCN)(H)3	C(CH3)(CHH)(NCC)	H(CCHH)	109.4357	0.052	3	109.4357	0.003	3	109.8241	3.003	169	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(CCN)(H)3	C(CH3)(CHP)(NCH)	H(CCHH)	C(CCN)(H)3	C(CH3)(CHP)(NCH)	H(CCHH)	109.4543	0.069	4	109.4543	0.005	4	109.8241	3.003	169	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(CCN)(H)3	C(CH3)(COO)(NCH)	H(CCHH)	C(CCN)(H)3	C(CH3)(COO)(NCH)	H(CCHH)	118.7413	5.748	3	118.7413	33.039	3	109.8241	3.003	169	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:S-3:	C-4:	C(CCS)(H)3	C(CH3)(CCS)(SWW)	H(CCHH)	C(CCS)(H)3	C(CH3)(CCS)(SWW)	H(CCHH)	109.4820	0.035	8	109.4820	0.001	8	109.4820	0.001	8	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:N-3:	C-4:	C(CNN)(H)3	C(CH3)(NCC)(NCH)	H(CCHH)	C(CNN)(H)3	C(CH3)(NCC)(NCH)	H(CCHH)	109.3987	1.519	3	109.3987	2.307	3	109.5756	1.191	107	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:N-3:	C-4:	C(CNN)(H)3	C(CH3)(NCC)(NHH)	H(CCHH)	C(CNN)(H)3	C(CH3)(NCC)(NHH)	H(CCHH)	109.4633	0.034	3	109.4633	0.001	3	109.5756	1.191	107	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:N-3:	C-4:	C(CNN)(H)3	C(CH3)(NCH)2	H(CCHH)	C(CNN)(H)3	C(CH3)(NCH)2	H(CCHH)	109.4967	0.041	3	109.4967	0.002	3	109.5756	1.191	107	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:3:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:N-3:	C-4:	C(CNN)(H)3	C(CH3)(NHH)2	H(CCHH)	C(CNN)(H)3	C(CH3)(NHH)2	H(CCHH)	109.5868	1.119	98	109.5868	1.252	98	109.5756	1.191	107	109.5941	0.982	1075	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	As-4:C-3:C-4:	C-4:	C(CAsC)(H)3	C(AsC[6a]2Mo)(CP[5]H)(CH3)	H(CCHH)	C(CAsC)(H)3	C(AsC[6a]2Mo)(CP[5]H)(CH3)	H(CCHH)	109.4753	0.015	3	109.4753	0.000	3	109.4753	0.000	3	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	B-4:C-3:C-4:	C-4:	C(CBC)(H)3	C(BC[6a]2C)(CC[6a]P)(CH3)	H(CCHH)	C(CBC)(H)3	C(BC[6a]2C)(CC[6a]P)(CH3)	H(CCHH)	109.4617	0.048	3	109.4617	0.002	3	109.4617	0.002	3	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	B[5,5]-4:C-3:C-4:	C-4:	C(CB[5,5]C)(H)3	C(B[5,5]N[5,5]O[5]2)(CBrH)(CH3)	H(CCHH)	C(CB[5,5]C)(H)3	C(B[5,5]N[5,5]O[5]2)(CBrH)(CH3)	H(CCHH)	109.4750	0.037	3	109.4750	0.001	3	109.4750	0.001	3	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(CCC)(H)3	C(CCHH)(CBrH)(CH3)	H(CCHH)	C(CCC)(H)3	C(CCHH)(CBrH)(CH3)	H(CCHH)	109.4850	0.058	3	109.4850	0.003	3	109.4490	0.321	62	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(CCC)(H)3	C(CC[5]HH)(CC[5]H)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[5]HH)(CC[5]H)(CH3)	H(CCHH)	109.4770	0.045	6	109.4770	0.002	6	109.4490	0.321	62	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(CCC)(H)3	C(CC[5]HH)(CC[5a]H)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[5]HH)(CC[5a]H)(CH3)	H(CCHH)	109.4679	0.023	12	109.4679	0.001	12	109.4490	0.321	62	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(CCC)(H)3	C(CC[5]HH)(CC[6]H)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[5]HH)(CC[6]H)(CH3)	H(CCHH)	109.4878	0.037	12	109.4878	0.001	12	109.4490	0.321	62	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(CCC)(H)3	C(CC[5]HH)(CSiTi)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[5]HH)(CSiTi)(CH3)	H(CCHH)	109.4695	0.047	2	109.4695	0.002	2	109.4490	0.321	62	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(CCC)(H)3	C(CC[5]HN)(CC[6a]H)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[5]HN)(CC[6a]H)(CH3)	H(CCHH)	109.4727	0.021	3	109.4727	0.000	3	109.4490	0.321	62	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(CCC)(H)3	C(CC[6]CC)(CC[6]H)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6]CC)(CC[6]H)(CH3)	H(CCHH)	109.5020	0.030	3	109.5020	0.001	3	109.4490	0.321	62	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(CCC)(H)3	C(CC[6a]CH)(CC[5]H)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6a]CH)(CC[5]H)(CH3)	H(CCHH)	109.4857	0.047	3	109.4857	0.002	3	109.4490	0.321	62	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(CCC)(H)3	C(CC[6a]TiN)(CC[6a]N)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6a]TiN)(CC[6a]N)(CH3)	H(CCHH)	109.4710	0.000	1	109.4710	0.000	1	109.4490	0.321	62	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(CCC)(H)3	C(CClCH)(CClH)(CH3)	H(CCHH)	C(CCC)(H)3	C(CClCH)(CClH)(CH3)	H(CCHH)	108.6700	2.945	3	108.6700	8.676	3	109.4490	0.321	62	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(CCC)(H)3	C(CIrHH)(CSiH)(CH3)	H(CCHH)	C(CCC)(H)3	C(CIrHH)(CSiH)(CH3)	H(CCHH)	109.4653	0.029	3	109.4653	0.001	3	109.4490	0.321	62	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(CCC)(H)3	C(CN[5]HH)(CRuC)(CH3)	H(CCHH)	C(CCC)(H)3	C(CN[5]HH)(CRuC)(CH3)	H(CCHH)	109.5214	0.030	5	109.5214	0.001	5	109.4490	0.321	62	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(CCC)(H)3	C(CN[6]HH)(CBrH)(CH3)	H(CCHH)	C(CCC)(H)3	C(CN[6]HH)(CBrH)(CH3)	H(CCHH)	109.4747	0.048	3	109.4747	0.002	3	109.4490	0.321	62	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(CCC)(H)3	C(CSiCH)(CSiZr)(CH3)	H(CCHH)	C(CCC)(H)3	C(CSiCH)(CSiZr)(CH3)	H(CCHH)	109.6080	0.305	3	109.6080	0.093	3	109.4490	0.321	62	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCCH)(NCuC)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCCH)(NCuC)(CH3)	H(CCHH)	109.4857	0.073	6	109.4857	0.005	6	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCCN)(NAlN)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCCN)(NAlN)(CH3)	H(CCHH)	109.4303	0.047	3	109.4303	0.002	3	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCCN)(NCoN)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCCN)(NCoN)(CH3)	H(CCHH)	109.4858	0.063	6	109.4858	0.004	6	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCCN)(NCuO)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCCN)(NCuO)(CH3)	H(CCHH)	108.1978	2.931	6	108.1978	8.589	6	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCCN)(NPtO)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCCN)(NPtO)(CH3)	H(CCHH)	109.4880	0.026	3	109.4880	0.001	3	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCCN)(NTcO)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCCN)(NTcO)(CH3)	H(CCHH)	110.5546	2.686	18	110.5546	7.214	18	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCCO)(NCoC)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCCO)(NCoC)(CH3)	H(CCHH)	109.4674	0.044	5	109.4674	0.002	5	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCCO)(NFeC)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCCO)(NFeC)(CH3)	H(CCHH)	109.4550	0.032	9	109.4550	0.001	9	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCCS)(NCoC)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCCS)(NCoC)(CH3)	H(CCHH)	109.4809	0.347	13	109.4809	0.120	13	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCCS)(NFeC)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCCS)(NFeC)(CH3)	H(CCHH)	109.4648	0.055	5	109.4648	0.003	5	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCCS)(NMnC)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCCS)(NMnC)(CH3)	H(CCHH)	109.4829	0.042	9	109.4829	0.002	9	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCHH)(NAlC)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCHH)(NAlC)(CH3)	H(CCHH)	109.4733	0.039	21	109.4733	0.002	21	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCHH)(NCoC)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCHH)(NCoC)(CH3)	H(CCHH)	109.4589	0.030	10	109.4589	0.001	10	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCHH)(NCuC)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCHH)(NCuC)(CH3)	H(CCHH)	109.4676	0.052	37	109.4676	0.003	37	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCHH)(NCuO)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCHH)(NCuO)(CH3)	H(CCHH)	109.4564	0.047	5	109.4564	0.002	5	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCHH)(NNiC)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCHH)(NNiC)(CH3)	H(CCHH)	109.4884	0.058	66	109.4884	0.003	66	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCHH)(NNiN)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCHH)(NNiN)(CH3)	H(CCHH)	109.4748	0.038	18	109.4748	0.001	18	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCHH)(NNiO)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCHH)(NNiO)(CH3)	H(CCHH)	109.4743	0.038	11	109.4743	0.001	11	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCHH)(NPdC)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCHH)(NPdC)(CH3)	H(CCHH)	109.4733	0.026	3	109.4733	0.001	3	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCHH)(NPdH)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCHH)(NPdH)(CH3)	H(CCHH)	109.5041	0.036	8	109.5041	0.001	8	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCHH)(NPdO)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCHH)(NPdO)(CH3)	H(CCHH)	109.4690	0.000	1	109.4690	0.000	1	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCHH)(NPtH)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCHH)(NPtH)(CH3)	H(CCHH)	109.4820	0.056	3	109.4820	0.003	3	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCHH)(NReN)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCHH)(NReN)(CH3)	H(CCHH)	109.4696	0.091	5	109.4696	0.008	5	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCHH)(NRhH)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCHH)(NRhH)(CH3)	H(CCHH)	109.4765	0.008	2	109.4765	0.000	2	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCHH)(NSnC)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCHH)(NSnC)(CH3)	H(CCHH)	109.4322	0.109	4	109.4322	0.012	4	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCHH)(NSnN)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCHH)(NSnN)(CH3)	H(CCHH)	109.4616	0.054	51	109.4616	0.003	51	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCHH)(NZnC)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCHH)(NZnC)(CH3)	H(CCHH)	109.4678	0.029	14	109.4678	0.001	14	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCHN)(NCoO)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCHN)(NCoO)(CH3)	H(CCHH)	109.4652	0.041	20	109.4652	0.002	20	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCHN)(NNiN)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCHN)(NNiN)(CH3)	H(CCHH)	109.4976	0.038	5	109.4976	0.001	5	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCHN)(NTcO)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCHN)(NTcO)(CH3)	H(CCHH)	110.1762	7.354	6	110.1762	54.084	6	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CC[6,6]CH)(NC[6a]Li)(CH3)	H(CCHH)	C(CCN)(H)3	C(CC[6,6]CH)(NC[6a]Li)(CH3)	H(CCHH)	111.4207	1.937	36	111.4207	3.750	36	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CC[6]N[5]H)(NRuH)(CH3)	H(CCHH)	C(CCN)(H)3	C(CC[6]N[5]H)(NRuH)(CH3)	H(CCHH)	109.4368	0.051	5	109.4368	0.003	5	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CC[6a]HH)(NPdO)(CH3)	H(CCHH)	C(CCN)(H)3	C(CC[6a]HH)(NPdO)(CH3)	H(CCHH)	109.4734	0.042	15	109.4734	0.002	15	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CCaCH)(NCaC)(CH3)	H(CCHH)	C(CCN)(H)3	C(CCaCH)(NCaC)(CH3)	H(CCHH)	109.4825	0.023	2	109.4825	0.001	2	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CHHN)(NNiO)(CH3)	H(CCHH)	C(CCN)(H)3	C(CHHN)(NNiO)(CH3)	H(CCHH)	109.4770	0.039	53	109.4770	0.002	53	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CHHO)(NFeO)(CH3)	H(CCHH)	C(CCN)(H)3	C(CHHO)(NFeO)(CH3)	H(CCHH)	109.4808	0.052	8	109.4808	0.003	8	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CHHO)(NNiO)(CH3)	H(CCHH)	C(CCN)(H)3	C(CHHO)(NNiO)(CH3)	H(CCHH)	109.4726	0.034	14	109.4726	0.001	14	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(H)3	C(CHHO)(NPdO)(CH3)	H(CCHH)	C(CCN)(H)3	C(CHHO)(NPdO)(CH3)	H(CCHH)	109.4522	0.029	5	109.4522	0.001	5	109.6418	1.423	511	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C[3]-4:C-3:C-4:	C-4:	C(CC[3]C)(H)3	C(C[3]C[3]O[3]H)(CC[5]H)(CH3)	H(CCHH)	C(CC[3]C)(H)3	C(C[3]C[3]O[3]H)(CC[5]H)(CH3)	H(CCHH)	109.4605	0.030	6	109.4605	0.001	6	109.4605	0.001	6	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C[4]-4:C-3:C-4:	C-4:	C(CC[4]C)(H)3	C(C[4]C[4]N[4]H)(CC[6a]H)(CH3)	H(CCHH)	C(CC[4]C)(H)3	C(C[4]C[4]N[4]H)(CC[6a]H)(CH3)	H(CCHH)	111.3543	2.297	3	111.3543	5.274	3	111.3543	5.274	3	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5]H)(CC[5]H)(CH3)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5]H)(CC[5]H)(CH3)	H(CCHH)	109.4657	0.012	3	109.4657	0.000	3	109.4870	0.001	12	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5]H)(CC[6a]H)(CH3)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5]H)(CC[6a]H)(CH3)	H(CCHH)	109.5033	0.010	3	109.5033	0.000	3	109.4870	0.001	12	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CC[6a]H)(CH3)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CC[6a]H)(CH3)	H(CCHH)	109.4900	0.051	3	109.4900	0.003	3	109.4870	0.001	12	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]C[6a]C[5]N[5])(CC[6a]H)(CH3)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[6a]C[5]N[5])(CC[6a]H)(CH3)	H(CCHH)	109.4890	0.033	3	109.4890	0.001	3	109.4870	0.001	12	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C-4:	C(CC[5]2)(H)3	C(C[5]C[5]2Fe)(C[5]C[5]2)(CH3)	H(CCHH)	C(CC[5]2)(H)3	C(C[5]C[5]2Fe)(C[5]C[5]2)(CH3)	H(CCHH)	109.4553	0.011	3	109.4553	0.000	3	109.4553	0.000	3	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C[6]-3:C-4:	C-4:	C(CC[5]C[6])(H)3	C(C[5]C[5]2Fe)(C[6]C[6]2)(CH3)	H(CCHH)	C(CC[5]C[6])(H)3	C(C[5]C[5]2Fe)(C[6]C[6]2)(CH3)	H(CCHH)	109.4865	0.047	2	109.4865	0.002	2	109.4865	0.002	2	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-4:N-3:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]2Fe)(NC[6]Pd)(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]2Fe)(NC[6]Pd)(CH3)	H(CCHH)	109.4567	0.040	3	109.4567	0.002	3	109.4671	0.003	27	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-4:N-3:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]2Fe)(NC[6a]Pd)(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]2Fe)(NC[6a]Pd)(CH3)	H(CCHH)	109.4742	0.060	12	109.4742	0.004	12	109.4671	0.003	27	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-4:N-3:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]2Fe)(NPdO)(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]2Fe)(NPdO)(CH3)	H(CCHH)	109.4722	0.063	6	109.4722	0.004	6	109.4671	0.003	27	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-4:N-3:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]2Fe)(NRuN)(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]2Fe)(NRuN)(CH3)	H(CCHH)	109.4227	0.073	3	109.4227	0.005	3	109.4671	0.003	27	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-4:N-3:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]N[5]O[5]C)(NC[6a]Cd)(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]N[5]O[5]C)(NC[6a]Cd)(CH3)	H(CCHH)	109.4840	0.035	3	109.4840	0.001	3	109.4671	0.003	27	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-4:N[5a]-3:C-4:	C-4:	C(CN[5a]C[5])(H)3	C(C[5]C[5]2Fe)(N[5a]N[5a]2)(CH3)	H(CCHH)	C(CN[5a]C[5])(H)3	C(C[5]C[5]2Fe)(N[5a]N[5a]2)(CH3)	H(CCHH)	109.4847	0.015	3	109.4847	0.000	3	109.4847	0.000	3	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:C-4:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]2H)(CC[6a]C)(CH3)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]2H)(CC[6a]C)(CH3)	H(CCHH)	109.4437	0.042	3	109.4437	0.002	3	109.4674	0.001	14	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:C-4:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]2H)(CC[6a]H)(CH3)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]2H)(CC[6a]H)(CH3)	H(CCHH)	109.4640	0.035	3	109.4640	0.001	3	109.4674	0.001	14	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:C-4:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]O[6]H)(CC[5]H)(CH3)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]O[6]H)(CC[5]H)(CH3)	H(CCHH)	109.4780	0.033	2	109.4780	0.001	2	109.4674	0.001	14	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:C-4:	C-4:	C(CC[6]C)(H)3	C(C[6]N[6]2H)(CC[5a]H)(CH3)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]N[6]2H)(CC[5a]H)(CH3)	H(CCHH)	109.4775	0.037	6	109.4775	0.001	6	109.4674	0.001	14	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:	C(CC[6]2)(H)3	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)	H(CCHH)	C(CC[6]2)(H)3	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)	H(CCHH)	111.0984	2.248	8	111.0984	5.054	8	111.0984	5.054	8	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	C[6]-4:N-3:C-4:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]N[6]U)(NC[6a]U)(CH3)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]N[6]U)(NC[6a]U)(CH3)	H(CCHH)	109.4540	0.011	2	109.4540	0.000	2	109.4540	0.000	2	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	P-4:C-3:C-4:	C-4:	C(CCP)(H)3	C(PC[6]2Au)(CC[6a]2)(CH3)	H(CCHH)	C(CCP)(H)3	C(PC[6]2Au)(CC[6a]2)(CH3)	H(CCHH)	109.4770	0.040	2	109.4770	0.002	2	109.4656	0.001	9	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	P-4:C-3:C-4:	C-4:	C(CCP)(H)3	C(PC[6a]2C)(CZrC)(CH3)	H(CCHH)	C(CCP)(H)3	C(PC[6a]2C)(CZrC)(CH3)	H(CCHH)	109.4675	0.063	2	109.4675	0.004	2	109.4656	0.001	9	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	P-4:C-3:C-4:	C-4:	C(CCP)(H)3	C(PC[6a]3)(CC[6]O)(CH3)	H(CCHH)	C(CCP)(H)3	C(PC[6a]3)(CC[6]O)(CH3)	H(CCHH)	109.4690	0.007	2	109.4690	0.000	2	109.4656	0.001	9	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	P-4:C-3:C-4:	C-4:	C(CCP)(H)3	C(PC[6a]BC)(CC[6a]2)(CH3)	H(CCHH)	C(CCP)(H)3	C(PC[6a]BC)(CC[6a]2)(CH3)	H(CCHH)	109.4543	0.020	3	109.4543	0.000	3	109.4656	0.001	9	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	P[4]-4:C-3:C-4:	C-4:	C(CP[4]C)(H)3	C(P[4]C[4,6a]C[4]Ru)(CC[6]H)(CH3)	H(CCHH)	C(CP[4]C)(H)3	C(P[4]C[4,6a]C[4]Ru)(CC[6]H)(CH3)	H(CCHH)	109.4543	0.012	3	109.4543	0.000	3	109.4543	0.000	3	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	P[6]-4:C[4]-3:C-4:	C-4:	C(CC[4]P[6])(H)3	C(P[6]O[6]2O)(C[4]C[4]2)(CH3)	H(CCHH)	C(CC[4]P[6])(H)3	C(P[6]O[6]2O)(C[4]C[4]2)(CH3)	H(CCHH)	109.5050	0.010	2	109.5050	0.000	2	109.5050	0.000	2	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	S-4:C-3:C-4:	C-4:	C(CCS)(H)3	C(SC[6a]OO)(CC[6a]O)(CH3)	H(CCHH)	C(CCS)(H)3	C(SC[6a]OO)(CC[6a]O)(CH3)	H(CCHH)	109.4725	0.005	2	109.4725	0.000	2	109.4725	0.000	2	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	Si-4:C-3:C-4:	C-4:	C(CSiC)(H)3	C(SiC3)(COsC)(CH3)	H(CCHH)	C(CSiC)(H)3	C(SiC3)(COsC)(CH3)	H(CCHH)	109.4407	0.028	3	109.4407	0.001	3	109.4512	0.001	6	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:3:4:	4:	C-3:H-1:H-1:H-1:	Si-4:C-3:C-4:	C-4:	C(CSiC)(H)3	C(SiC3)(CSiH)(CH3)	H(CCHH)	C(CSiC)(H)3	C(SiC3)(CSiH)(CH3)	H(CCHH)	109.4617	0.017	3	109.4617	0.000	3	109.4512	0.001	6	109.6236	1.203	684	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:Br-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(Br)(H)2	C(CBrHH)(CHHO)(O)	H(CBrCH)	C(CCO)(Br)(H)2	C(CBrHH)(CHHO)(O)	H(CBrCH)	109.1690	0.030	2	109.1690	0.001	2	109.1690	0.001	2	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:Br-1:H-1:H-1:	C[3x6]-4:C-4:O-1:	C-4:	C(CC[3x6]O)(Br)(H)2	C(C[3x6]C[4x6]O[6,6]C[6])(CBrHH)(O)	H(CBrCH)	C(CC[3x6]O)(Br)(H)2	C(C[3x6]C[4x6]O[6,6]C[6])(CBrHH)(O)	H(CBrCH)	109.3958	0.137	4	109.3958	0.019	4	109.3958	0.019	4	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:Br-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(Br)(H)2	C(C[5]C[5]2Fe)(CBrHH)(O)	H(CBrCH)	C(CC[5]O)(Br)(H)2	C(C[5]C[5]2Fe)(CBrHH)(O)	H(CBrCH)	109.1535	0.067	2	109.1535	0.005	2	109.1535	0.005	2	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:Br-1:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(Br)(H)2	C(C[6]C[6,6a]2C[6])(CBrHH)(O)	H(CBrCH)	C(CC[6]O)(Br)(H)2	C(C[6]C[6,6a]2C[6])(CBrHH)(O)	H(CBrCH)	109.2775	0.019	2	109.2775	0.000	2	109.2775	0.000	2	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:Cl-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(Cl)(H)2	C(CC[5]HH)(CClHH)(O)	H(CClCH)	C(CCO)(Cl)(H)2	C(CC[5]HH)(CClHH)(O)	H(CClCH)	108.9825	0.021	2	108.9825	0.000	2	109.1172	0.025	4	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:Cl-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(Cl)(H)2	C(CClHH)(CHHO)(O)	H(CClCH)	C(CCO)(Cl)(H)2	C(CClHH)(CHHO)(O)	H(CClCH)	109.2520	0.055	2	109.2520	0.003	2	109.1172	0.025	4	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:Cl-1:H-1:H-1:	C[4]-4:C-4:O-1:	C-4:	C(CC[4]O)(Cl)(H)2	C(C[4]C[4]2H)(CClHH)(O)	H(CClCH)	C(CC[4]O)(Cl)(H)2	C(C[4]C[4]2H)(CClHH)(O)	H(CClCH)	108.7610	0.041	2	108.7610	0.002	2	108.7610	0.002	2	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:Cl-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(Cl)(H)2	C(C[5]C[5,6]C[5]O)(CClHH)(O)	H(CClCH)	C(CC[5]O)(Cl)(H)2	C(C[5]C[5,6]C[5]O)(CClHH)(O)	H(CClCH)	109.1758	0.204	6	109.1758	0.042	6	108.9134	0.301	10	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:Cl-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(Cl)(H)2	C(C[5]C[5]2Fe)(CClHH)(O)	H(CClCH)	C(CC[5]O)(Cl)(H)2	C(C[5]C[5]2Fe)(CClHH)(O)	H(CClCH)	108.5198	0.699	4	108.5198	0.488	4	108.9134	0.301	10	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:Cl-1:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(Cl)(H)2	C(C[6]C[6]O[6]H)(CClHH)(O)	H(CClCH)	C(CC[6]O)(Cl)(H)2	C(C[6]C[6]O[6]H)(CClHH)(O)	H(CClCH)	109.1605	0.006	2	109.1605	0.000	2	109.1605	0.000	2	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CCH)(H)3	C(CCCH)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CCCH)(CH3)(H)	H(CCHH)	106.5385	6.070	8	106.5385	36.840	8	109.0639	5.578	115	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CCH)(H)3	C(CCHH)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CCHH)(CH3)(H)	H(CCHH)	108.5184	2.590	32	108.5184	6.706	32	109.0639	5.578	115	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[5a]HH)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[5a]HH)(CH3)(H)	H(CCHH)	109.4453	0.021	3	109.4453	0.000	3	109.0639	5.578	115	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[6,6]HH)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[6,6]HH)(CH3)(H)	H(CCHH)	109.4730	0.019	4	109.4730	0.000	4	109.0639	5.578	115	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[6a]CH)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[6a]CH)(CH3)(H)	H(CCHH)	109.4413	0.022	3	109.4413	0.000	3	109.0639	5.578	115	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CCH)(H)3	C(CC[6a]CO)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CC[6a]CO)(CH3)(H)	H(CCHH)	111.4613	5.806	3	111.4613	33.708	3	109.0639	5.578	115	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CCH)(H)3	C(CH3)2(H)	H(CCHH)	C(CCH)(H)3	C(CH3)2(H)	H(CCHH)	109.4997	0.488	50	109.4997	0.238	50	109.0639	5.578	115	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CCH)(H)3	C(CHHO)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CHHO)(CH3)(H)	H(CCHH)	109.5060	0.373	3	109.5060	0.139	3	109.0639	5.578	115	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CCH)(H)3	C(CN[5]CH)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CN[5]CH)(CH3)(H)	H(CCHH)	109.3717	0.167	3	109.3717	0.028	3	109.0639	5.578	115	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CCH)(H)3	C(CN[6]HH)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CN[6]HH)(CH3)(H)	H(CCHH)	109.4940	0.052	3	109.4940	0.003	3	109.0639	5.578	115	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CCH)(H)3	C(CPdCC)(CH3)(H)	H(CCHH)	C(CCH)(H)3	C(CPdCC)(CH3)(H)	H(CCHH)	109.4717	0.051	3	109.4717	0.003	3	109.0639	5.578	115	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CBrCC)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CBrCC)(CH3)(O)	H(CCHH)	109.4693	0.046	3	109.4693	0.002	3	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CBrCH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CBrCH)(CH3)(O)	H(CCHH)	109.4477	0.020	3	109.4477	0.000	3	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC3)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC3)(CH3)(O)	H(CCHH)	109.4454	0.118	43	109.4454	0.014	43	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CCCH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CCCH)(CH3)(O)	H(CCHH)	109.5234	0.822	185	109.5234	0.676	185	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CCCN)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CCCN)(CH3)(O)	H(CCHH)	110.3303	3.128	22	110.3303	9.785	22	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CCCO)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CCCO)(CH3)(O)	H(CCHH)	109.6093	0.697	14	109.6093	0.486	14	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CCFF)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CCFF)(CH3)(O)	H(CCHH)	109.4573	0.040	3	109.4573	0.002	3	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CCFH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CCFH)(CH3)(O)	H(CCHH)	109.4750	0.006	2	109.4750	0.000	2	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CCHH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CCHH)(CH3)(O)	H(CCHH)	109.6151	1.531	550	109.6151	2.345	550	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CCHO)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CCHO)(CH3)(O)	H(CCHH)	109.4741	1.214	32	109.4741	1.475	32	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[3]HH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[3]HH)(CH3)(O)	H(CCHH)	109.4597	0.010	3	109.4597	0.000	3	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[4,5]C[6a]H)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[4,5]C[6a]H)(CH3)(O)	H(CCHH)	109.4517	0.058	3	109.4517	0.003	3	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[4]HH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[4]HH)(CH3)(O)	H(CCHH)	109.5733	0.099	3	109.5733	0.010	3	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[5,5]CH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[5,5]CH)(CH3)(O)	H(CCHH)	110.2517	2.298	6	110.2517	5.283	6	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[5,5]HH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[5,5]HH)(CH3)(O)	H(CCHH)	109.4440	0.006	2	109.4440	0.000	2	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[5,6]HH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[5,6]HH)(CH3)(O)	H(CCHH)	109.4640	0.021	5	109.4640	0.000	5	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[5]CC)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[5]CC)(CH3)(O)	H(CCHH)	109.4785	0.013	2	109.4785	0.000	2	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[5]CH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[5]CH)(CH3)(O)	H(CCHH)	109.4521	0.043	17	109.4521	0.002	17	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[5]CO)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[5]CO)(CH3)(O)	H(CCHH)	109.4976	0.016	5	109.4976	0.000	5	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[5]HH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[5]HH)(CH3)(O)	H(CCHH)	109.4735	0.033	64	109.4735	0.001	64	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[5]HO)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[5]HO)(CH3)(O)	H(CCHH)	109.5047	0.049	7	109.5047	0.002	7	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[5a]2C)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[5a]2C)(CH3)(O)	H(CCHH)	109.4833	0.030	12	109.4833	0.001	12	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[5a]CC)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[5a]CC)(CH3)(O)	H(CCHH)	109.4766	0.022	8	109.4766	0.000	8	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[5a]HH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[5a]HH)(CH3)(O)	H(CCHH)	109.4600	0.022	4	109.4600	0.000	4	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[6,6]HH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[6,6]HH)(CH3)(O)	H(CCHH)	109.4460	0.024	3	109.4460	0.001	3	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[6]2H)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[6]2H)(CH3)(O)	H(CCHH)	109.4400	0.028	3	109.4400	0.001	3	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[6]CH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[6]CH)(CH3)(O)	H(CCHH)	109.4613	0.052	14	109.4613	0.003	14	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[6]CO)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[6]CO)(CH3)(O)	H(CCHH)	109.0950	0.131	3	109.0950	0.017	3	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[6]HH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[6]HH)(CH3)(O)	H(CCHH)	109.5442	1.345	142	109.5442	1.809	142	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[6a]CC)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[6a]CC)(CH3)(O)	H(CCHH)	110.8237	1.951	3	110.8237	3.805	3	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[6a]CH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[6a]CH)(CH3)(O)	H(CCHH)	109.4603	0.053	9	109.4603	0.003	9	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[6a]CN)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[6a]CN)(CH3)(O)	H(CCHH)	109.4610	0.064	3	109.4610	0.004	3	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[6a]CO)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[6a]CO)(CH3)(O)	H(CCHH)	109.4940	0.021	2	109.4940	0.000	2	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[6a]HH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[6a]HH)(CH3)(O)	H(CCHH)	109.4777	0.042	10	109.4777	0.002	10	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[6a]HN)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[6a]HN)(CH3)(O)	H(CCHH)	109.4629	0.030	7	109.4629	0.001	7	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[6a]HO)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[6a]HO)(CH3)(O)	H(CCHH)	109.4947	0.014	3	109.4947	0.000	3	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CC[6a]HP)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CC[6a]HP)(CH3)(O)	H(CCHH)	109.5110	0.065	2	109.5110	0.004	2	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CCl2C)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CCl2C)(CH3)(O)	H(CCHH)	109.4850	0.017	3	109.4850	0.000	3	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CCoCH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CCoCH)(CH3)(O)	H(CCHH)	109.4742	0.027	6	109.4742	0.001	6	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CCoHH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CCoHH)(CH3)(O)	H(CCHH)	109.4985	0.006	2	109.4985	0.000	2	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CFeCH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CFeCH)(CH3)(O)	H(CCHH)	109.4553	0.019	3	109.4553	0.000	3	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CH3)2(O)	H(CCHH)	C(CCO)(H)3	C(CH3)2(O)	H(CCHH)	109.5346	0.918	6278	109.5346	0.842	6278	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CHHO)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CHHO)(CH3)(O)	H(CCHH)	109.8734	0.901	7	109.8734	0.812	7	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CHHP)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CHHP)(CH3)(O)	H(CCHH)	109.4580	0.035	13	109.4580	0.001	13	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CHHS)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CHHS)(CH3)(O)	H(CCHH)	109.9553	0.968	13	109.9553	0.936	13	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CHNP)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CHNP)(CH3)(O)	H(CCHH)	109.4907	0.013	3	109.4907	0.000	3	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CIrCH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CIrCH)(CH3)(O)	H(CCHH)	110.1631	1.557	35	110.1631	2.424	35	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CIrHH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CIrHH)(CH3)(O)	H(CCHH)	109.4432	0.099	9	109.4432	0.010	9	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CN[5]HH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CN[5]HH)(CH3)(O)	H(CCHH)	108.6480	2.513	6	108.6480	6.315	6	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CN[5]PdH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CN[5]PdH)(CH3)(O)	H(CCHH)	109.4770	0.033	18	109.4770	0.001	18	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CN[5a]2C)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CN[5a]2C)(CH3)(O)	H(CCHH)	109.8671	2.666	12	109.8671	7.109	12	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CN[5a]HH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CN[5a]HH)(CH3)(O)	H(CCHH)	109.4692	0.074	14	109.4692	0.005	14	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CN[6]HH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CN[6]HH)(CH3)(O)	H(CCHH)	109.4938	0.012	4	109.4938	0.000	4	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CPdCH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CPdCH)(CH3)(O)	H(CCHH)	109.4630	0.025	3	109.4630	0.001	3	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CPdHH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CPdHH)(CH3)(O)	H(CCHH)	109.4813	0.041	13	109.4813	0.002	13	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CPdHP)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CPdHP)(CH3)(O)	H(CCHH)	109.5097	0.051	3	109.5097	0.003	3	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CPtCH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CPtCH)(CH3)(O)	H(CCHH)	109.4548	0.082	20	109.4548	0.007	20	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CPtHH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CPtHH)(CH3)(O)	H(CCHH)	109.4985	0.116	44	109.4985	0.013	44	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CRhHH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CRhHH)(CH3)(O)	H(CCHH)	109.4918	0.053	5	109.4918	0.003	5	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CRu2C)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CRu2C)(CH3)(O)	H(CCHH)	109.4588	0.045	12	109.4588	0.002	12	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CRuCC)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CRuCC)(CH3)(O)	H(CCHH)	109.4785	0.040	8	109.4785	0.002	8	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CRuCH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CRuCH)(CH3)(O)	H(CCHH)	109.4960	0.048	9	109.4960	0.002	9	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(H)3	C(CSeHH)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CSeHH)(CH3)(O)	H(CCHH)	109.4605	0.021	4	109.4605	0.000	4	109.5434	0.969	7749	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C-4:N-4:H-1:	C-4:	C(CHN)(H)3	C(CH3)(NC3)(H)	H(CCHH)	C(CHN)(H)3	C(CH3)(NC3)(H)	H(CCHH)	109.4483	0.088	12	109.4483	0.008	12	109.4483	0.008	12	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[3,5,6]-4:C-4:O-1:	C-4:	C(CC[3,5,6]O)(H)3	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(CH3)(O)	H(CCHH)	C(CC[3,5,6]O)(H)3	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(CH3)(O)	H(CCHH)	109.4802	0.038	4	109.4802	0.001	4	109.4802	0.001	4	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[3,5]-4:C-4:O-1:	C-4:	C(CC[3,5]O)(H)3	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	H(CCHH)	C(CC[3,5]O)(H)3	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	H(CCHH)	109.4835	0.041	24	109.4835	0.002	24	109.4835	0.002	24	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[3,6]-4:C-4:O-1:	C-4:	C(CC[3,6]O)(H)3	C(C[3,6]C[3,6]C[6]O[3])(CH3)(O)	H(CCHH)	C(CC[3,6]O)(H)3	C(C[3,6]C[3,6]C[6]O[3])(CH3)(O)	H(CCHH)	109.4559	0.201	7	109.4559	0.040	7	109.4559	0.040	7	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[3]-4:C-4:H-1:	C-4:	C(CC[3]H)(H)3	C(C[3]H[3]O[3]N)(CH3)(H)	H(CCHH)	C(CC[3]H)(H)3	C(C[3]H[3]O[3]N)(CH3)(H)	H(CCHH)	109.4703	0.047	3	109.4703	0.002	3	109.4703	0.002	3	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[3]-4:C-4:O-1:	C-4:	C(CC[3]O)(H)3	C(C[3]C[3,5]2H)(CH3)(O)	H(CCHH)	C(CC[3]O)(H)3	C(C[3]C[3,5]2H)(CH3)(O)	H(CCHH)	109.5010	0.031	2	109.5010	0.001	2	109.6633	1.674	35	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[3]-4:C-4:O-1:	C-4:	C(CC[3]O)(H)3	C(C[3]C[3,5]C[3]C)(CH3)(O)	H(CCHH)	C(CC[3]O)(H)3	C(C[3]C[3,5]C[3]C)(CH3)(O)	H(CCHH)	109.4914	0.065	5	109.4914	0.004	5	109.6633	1.674	35	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[3]-4:C-4:O-1:	C-4:	C(CC[3]O)(H)3	C(C[3]C[3,6]C[3]C)(CH3)(O)	H(CCHH)	C(CC[3]O)(H)3	C(C[3]C[3,6]C[3]C)(CH3)(O)	H(CCHH)	109.4913	0.040	6	109.4913	0.002	6	109.6633	1.674	35	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[3]-4:C-4:O-1:	C-4:	C(CC[3]O)(H)3	C(C[3]C[3]2C)(CH3)(O)	H(CCHH)	C(CC[3]O)(H)3	C(C[3]C[3]2C)(CH3)(O)	H(CCHH)	109.4778	0.048	8	109.4778	0.002	8	109.6633	1.674	35	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[3]-4:C-4:O-1:	C-4:	C(CC[3]O)(H)3	C(C[3]C[3]2H)(CH3)(O)	H(CCHH)	C(CC[3]O)(H)3	C(C[3]C[3]2H)(CH3)(O)	H(CCHH)	109.4580	0.024	2	109.4580	0.001	2	109.6633	1.674	35	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[3]-4:C-4:O-1:	C-4:	C(CC[3]O)(H)3	C(C[3]C[3]2S)(CH3)(O)	H(CCHH)	C(CC[3]O)(H)3	C(C[3]C[3]2S)(CH3)(O)	H(CCHH)	111.6137	4.711	3	111.6137	22.190	3	109.6633	1.674	35	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[3]-4:C-4:O-1:	C-4:	C(CC[3]O)(H)3	C(C[3]C[3]O[3]H)(CH3)(O)	H(CCHH)	C(CC[3]O)(H)3	C(C[3]C[3]O[3]H)(CH3)(O)	H(CCHH)	109.4672	0.030	5	109.4672	0.001	5	109.6633	1.674	35	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[3]-4:C-4:O-1:	C-4:	C(CC[3]O)(H)3	C(C[3]C[6a]C[3]2)(CH3)(O)	H(CCHH)	C(CC[3]O)(H)3	C(C[3]C[6a]C[3]2)(CH3)(O)	H(CCHH)	109.4790	0.016	2	109.4790	0.000	2	109.6633	1.674	35	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[3]-4:C-4:O-1:	C-4:	C(CC[3]O)(H)3	C(C[3]C[6a]C[3]N[3])(CH3)(O)	H(CCHH)	C(CC[3]O)(H)3	C(C[3]C[6a]C[3]N[3])(CH3)(O)	H(CCHH)	109.4670	0.024	2	109.4670	0.001	2	109.6633	1.674	35	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[3x6]-4:C-4:O-1:	C-4:	C(CC[3x6]O)(H)3	C(C[3x6]C[6,6,6a]C[6,6]2)(CH3)(O)	H(CCHH)	C(CC[3x6]O)(H)3	C(C[3x6]C[6,6,6a]C[6,6]2)(CH3)(O)	H(CCHH)	109.4710	0.017	8	109.4710	0.000	8	109.6959	1.303	16	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[3x6]-4:C-4:O-1:	C-4:	C(CC[3x6]O)(H)3	C(C[3x6]C[6,6]3)(CH3)(O)	H(CCHH)	C(CC[3x6]O)(H)3	C(C[3x6]C[6,6]3)(CH3)(O)	H(CCHH)	109.9209	1.636	8	109.9209	2.676	8	109.6959	1.303	16	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[4,6]-4:C-4:O-1:	C-4:	C(CC[4,6]O)(H)3	C(C[4,6]C[4,5,6]C[4]C[6])(CH3)(O)	H(CCHH)	C(CC[4,6]O)(H)3	C(C[4,6]C[4,5,6]C[4]C[6])(CH3)(O)	H(CCHH)	109.4607	0.021	3	109.4607	0.000	3	109.4607	0.000	3	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[4]-4:C-4:O-1:	C-4:	C(CC[4]O)(H)3	C(C[4]C[4,6]C[4]O)(CH3)(O)	H(CCHH)	C(CC[4]O)(H)3	C(C[4]C[4,6]C[4]O)(CH3)(O)	H(CCHH)	109.4550	0.027	2	109.4550	0.001	2	109.4864	0.001	11	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[4]-4:C-4:O-1:	C-4:	C(CC[4]O)(H)3	C(C[4]C[4]2H)(CH3)(O)	H(CCHH)	C(CC[4]O)(H)3	C(C[4]C[4]2H)(CH3)(O)	H(CCHH)	109.4933	0.023	9	109.4933	0.001	9	109.4864	0.001	11	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5,5,6]-4:C-4:O-1:	C-4:	C(CC[5,5,6]O)(H)3	C(C[5,5,6]C[5,5,6]2C[5,6])(CH3)(O)	H(CCHH)	C(CC[5,5,6]O)(H)3	C(C[5,5,6]C[5,5,6]2C[5,6])(CH3)(O)	H(CCHH)	109.4680	0.006	2	109.4680	0.000	2	109.1154	12.335	28	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5,5,6]-4:C-4:O-1:	C-4:	C(CC[5,5,6]O)(H)3	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(CH3)(O)	H(CCHH)	C(CC[5,5,6]O)(H)3	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(CH3)(O)	H(CCHH)	109.4730	0.020	3	109.4730	0.000	3	109.1154	12.335	28	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5,5,6]-4:C-4:O-1:	C-4:	C(CC[5,5,6]O)(H)3	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(O)	H(CCHH)	C(CC[5,5,6]O)(H)3	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(O)	H(CCHH)	108.7612	4.353	17	108.7612	18.950	17	109.1154	12.335	28	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5,5,6]-4:C-4:O-1:	C-4:	C(CC[5,5,6]O)(H)3	C(C[5,5,6]C[5,5]C[5,6]2)(CH3)(O)	H(CCHH)	C(CC[5,5,6]O)(H)3	C(C[5,5,6]C[5,5]C[5,6]2)(CH3)(O)	H(CCHH)	109.4733	0.022	3	109.4733	0.000	3	109.1154	12.335	28	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5,5,6]-4:C-4:O-1:	C-4:	C(CC[5,5,6]O)(H)3	C(C[5,5,6]C[5,6,6a]C[3,5,6]N[5,5])(CH3)(O)	H(CCHH)	C(CC[5,5,6]O)(H)3	C(C[5,5,6]C[5,6,6a]C[3,5,6]N[5,5])(CH3)(O)	H(CCHH)	110.1723	3.415	3	110.1723	11.665	3	109.1154	12.335	28	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5,5]-4:C-4:O-1:	C-4:	C(CC[5,5]O)(H)3	C(C[5,5]C[5,5,6]2C[6a])(CH3)(O)	H(CCHH)	C(CC[5,5]O)(H)3	C(C[5,5]C[5,5,6]2C[6a])(CH3)(O)	H(CCHH)	109.4563	0.034	3	109.4563	0.001	3	109.4632	0.002	11	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5,5]-4:C-4:O-1:	C-4:	C(CC[5,5]O)(H)3	C(C[5,5]C[5,5]C[5]O[5])(CH3)(O)	H(CCHH)	C(CC[5,5]O)(H)3	C(C[5,5]C[5,5]C[5]O[5])(CH3)(O)	H(CCHH)	109.4657	0.049	8	109.4657	0.002	8	109.4632	0.002	11	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5,6,6]-4:C-4:O-1:	C-4:	C(CC[5,6,6]O)(H)3	C(C[5,6,6]C[5,6,6]C[6,6]O[5,6])(CH3)(O)	H(CCHH)	C(CC[5,6,6]O)(H)3	C(C[5,6,6]C[5,6,6]C[6,6]O[5,6])(CH3)(O)	H(CCHH)	109.5117	0.047	3	109.5117	0.002	3	109.5117	0.002	3	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5,6]-4:C-4:O-1:	C-4:	C(CC[5,6]O)(H)3	C(C[5,6]C[5,5,6]2H)(CH3)(O)	H(CCHH)	C(CC[5,6]O)(H)3	C(C[5,6]C[5,5,6]2H)(CH3)(O)	H(CCHH)	109.4682	0.044	5	109.4682	0.002	5	109.4679	0.105	53	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5,6]-4:C-4:O-1:	C-4:	C(CC[5,6]O)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(O)	H(CCHH)	C(CC[5,6]O)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(O)	H(CCHH)	109.4669	0.049	19	109.4669	0.002	19	109.4679	0.105	53	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5,6]-4:C-4:O-1:	C-4:	C(CC[5,6]O)(H)3	C(C[5,6]C[5,6]C[5]C[6])(CH3)(O)	H(CCHH)	C(CC[5,6]O)(H)3	C(C[5,6]C[5,6]C[5]C[6])(CH3)(O)	H(CCHH)	109.4880	0.029	15	109.4880	0.001	15	109.4679	0.105	53	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5,6]-4:C-4:O-1:	C-4:	C(CC[5,6]O)(H)3	C(C[5,6]C[5,6]C[6]O[5])(CH3)(O)	H(CCHH)	C(CC[5,6]O)(H)3	C(C[5,6]C[5,6]C[6]O[5])(CH3)(O)	H(CCHH)	109.4901	0.039	8	109.4901	0.002	8	109.4679	0.105	53	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5,6]-4:C-4:O-1:	C-4:	C(CC[5,6]O)(H)3	C(C[5,6]C[6,6]O[5,6]C[5])(CH3)(O)	H(CCHH)	C(CC[5,6]O)(H)3	C(C[5,6]C[6,6]O[5,6]C[5])(CH3)(O)	H(CCHH)	109.3907	1.032	6	109.3907	1.066	6	109.4679	0.105	53	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5,5]2H)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5,5]2H)(CH3)(O)	H(CCHH)	109.4858	0.023	5	109.4858	0.001	5	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5,5]C[5]C)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5,5]C[5]C)(CH3)(O)	H(CCHH)	109.4683	0.043	6	109.4683	0.002	6	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5,5]C[5]H)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5,5]C[5]H)(CH3)(O)	H(CCHH)	109.4649	0.051	10	109.4649	0.003	10	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5,5]O[5]C)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5,5]O[5]C)(CH3)(O)	H(CCHH)	109.4742	0.043	9	109.4742	0.002	9	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5,6]2H)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5,6]2H)(CH3)(O)	H(CCHH)	109.4695	0.008	2	109.4695	0.000	2	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]C)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]C)(CH3)(O)	H(CCHH)	109.4754	0.029	11	109.4754	0.001	11	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(O)	H(CCHH)	109.5988	1.926	86	109.5988	3.708	86	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]Mo)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]Mo)(CH3)(O)	H(CCHH)	109.4793	0.257	3	109.4793	0.066	3	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]O)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]O)(CH3)(O)	H(CCHH)	109.4616	0.050	40	109.4616	0.002	40	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5,6]C[6a]C[5])(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[6a]C[5])(CH3)(O)	H(CCHH)	109.5063	0.047	6	109.5063	0.002	6	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5,6a]2H)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5,6a]2H)(CH3)(O)	H(CCHH)	109.4787	0.051	3	109.4787	0.003	3	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(O)	H(CCHH)	109.4728	0.021	12	109.4728	0.000	12	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5,6a]C[5]H)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5,6a]C[5]H)(CH3)(O)	H(CCHH)	109.5373	0.022	3	109.5373	0.000	3	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5]2C)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5]2C)(CH3)(O)	H(CCHH)	109.3792	1.022	24	109.3792	1.045	24	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5]2Co)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5]2Co)(CH3)(O)	H(CCHH)	109.4968	0.043	5	109.4968	0.002	5	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5]2Fe)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5]2Fe)(CH3)(O)	H(CCHH)	109.4750	0.138	51	109.4750	0.019	51	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5]2H)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5]2H)(CH3)(O)	H(CCHH)	109.9631	1.409	67	109.9631	1.984	67	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5]2N)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5]2N)(CH3)(O)	H(CCHH)	109.4518	0.021	6	109.4518	0.000	6	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5]2O)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5]2O)(CH3)(O)	H(CCHH)	109.4716	0.027	16	109.4716	0.001	16	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5]2Ru)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5]2Ru)(CH3)(O)	H(CCHH)	109.4631	0.354	16	109.4631	0.126	16	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5]N[5]C)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5]N[5]C)(CH3)(O)	H(CCHH)	108.5067	9.747	3	108.5067	95.008	3	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5]N[5]H)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5]N[5]H)(CH3)(O)	H(CCHH)	109.4720	0.027	13	109.4720	0.001	13	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5]N[5]O)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5]N[5]O)(CH3)(O)	H(CCHH)	110.4163	3.131	3	110.4163	9.805	3	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5]O[5]C)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5]O[5]C)(CH3)(O)	H(CCHH)	109.4751	0.045	43	109.4751	0.002	43	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5]O[5]H)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5]O[5]H)(CH3)(O)	H(CCHH)	109.4785	0.029	2	109.4785	0.001	2	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5]P[5]Fe)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5]P[5]Fe)(CH3)(O)	H(CCHH)	109.4795	0.032	2	109.4795	0.001	2	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5]P[5]Ru)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5]P[5]Ru)(CH3)(O)	H(CCHH)	109.4623	2.335	3	109.4623	5.454	3	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]N[5,5]O[5]C)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]N[5,5]O[5]C)(CH3)(O)	H(CCHH)	109.4573	0.036	11	109.4573	0.001	11	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]N[5,6]C[5]C)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]N[5,6]C[5]C)(CH3)(O)	H(CCHH)	109.4720	0.000	1	109.4720	0.000	1	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)3	C(C[5]S[5]2C)(CH3)(O)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]S[5]2C)(CH3)(O)	H(CCHH)	109.4609	0.042	13	109.4609	0.002	13	109.5592	1.506	475	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6,6]-4:C-4:O-1:	C-4:	C(CC[6,6]O)(H)3	C(C[6,6]C[3x6]C[6,6]C[6])(CH3)(O)	H(CCHH)	C(CC[6,6]O)(H)3	C(C[6,6]C[3x6]C[6,6]C[6])(CH3)(O)	H(CCHH)	109.4590	0.025	3	109.4590	0.001	3	109.3277	3.716	88	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6,6]-4:C-4:O-1:	C-4:	C(CC[6,6]O)(H)3	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	H(CCHH)	C(CC[6,6]O)(H)3	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	H(CCHH)	109.4623	0.118	21	109.4623	0.014	21	109.3277	3.716	88	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6,6]-4:C-4:O-1:	C-4:	C(CC[6,6]O)(H)3	C(C[6,6]C[3x6]C[6]2)(CH3)(O)	H(CCHH)	C(CC[6,6]O)(H)3	C(C[6,6]C[3x6]C[6]2)(CH3)(O)	H(CCHH)	109.4624	0.035	7	109.4624	0.001	7	109.3277	3.716	88	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6,6]-4:C-4:O-1:	C-4:	C(CC[6,6]O)(H)3	C(C[6,6]C[4x6]C[6,6]H)(CH3)(O)	H(CCHH)	C(CC[6,6]O)(H)3	C(C[6,6]C[4x6]C[6,6]H)(CH3)(O)	H(CCHH)	109.4445	0.015	2	109.4445	0.000	2	109.3277	3.716	88	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6,6]-4:C-4:O-1:	C-4:	C(CC[6,6]O)(H)3	C(C[6,6]C[5,6,6]2H)(CH3)(O)	H(CCHH)	C(CC[6,6]O)(H)3	C(C[6,6]C[5,6,6]2H)(CH3)(O)	H(CCHH)	108.7954	4.315	18	108.7954	18.620	18	109.3277	3.716	88	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6,6]-4:C-4:O-1:	C-4:	C(CC[6,6]O)(H)3	C(C[6,6]C[5,6]C[6,6]O[6])(CH3)(O)	H(CCHH)	C(CC[6,6]O)(H)3	C(C[6,6]C[5,6]C[6,6]O[6])(CH3)(O)	H(CCHH)	109.4698	0.052	5	109.4698	0.003	5	109.3277	3.716	88	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6,6]-4:C-4:O-1:	C-4:	C(CC[6,6]O)(H)3	C(C[6,6]C[6,6]2C[6])(CH3)(O)	H(CCHH)	C(CC[6,6]O)(H)3	C(C[6,6]C[6,6]2C[6])(CH3)(O)	H(CCHH)	109.4853	0.017	3	109.4853	0.000	3	109.3277	3.716	88	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6,6]-4:C-4:O-1:	C-4:	C(CC[6,6]O)(H)3	C(C[6,6]C[6,6]2H)(CH3)(O)	H(CCHH)	C(CC[6,6]O)(H)3	C(C[6,6]C[6,6]2H)(CH3)(O)	H(CCHH)	109.4778	0.039	11	109.4778	0.002	11	109.3277	3.716	88	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6,6]-4:C-4:O-1:	C-4:	C(CC[6,6]O)(H)3	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	H(CCHH)	C(CC[6,6]O)(H)3	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	H(CCHH)	109.4581	0.028	18	109.4581	0.001	18	109.3277	3.716	88	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:H-1:	C-4:	C(CC[6]H)(H)3	C(C[6]C[5a,6]C[6]C)(CH3)(H)	H(CCHH)	C(CC[6]H)(H)3	C(C[6]C[5a,6]C[6]C)(CH3)(H)	H(CCHH)	109.9003	1.737	3	109.9003	3.016	3	109.6528	1.280	6	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:H-1:	C-4:	C(CC[6]H)(H)3	C(C[6]C[6]2Ru)(CH3)(H)	H(CCHH)	C(CC[6]H)(H)3	C(C[6]C[6]2Ru)(CH3)(H)	H(CCHH)	109.4053	0.044	3	109.4053	0.002	3	109.6528	1.280	6	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[5,5,6]C[6]C)(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[5,5,6]C[6]C)(CH3)(O)	H(CCHH)	110.1747	2.507	3	110.1747	6.287	3	109.5115	0.913	254	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[5,6]C[6,6]H)(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[5,6]C[6,6]H)(CH3)(O)	H(CCHH)	107.9847	6.597	3	107.9847	43.527	3	109.5115	0.913	254	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[5,6]C[6]H)(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[5,6]C[6]H)(CH3)(O)	H(CCHH)	109.4645	0.018	12	109.4645	0.000	12	109.5115	0.913	254	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[5a,6]N[6]C)(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[5a,6]N[6]C)(CH3)(O)	H(CCHH)	109.4720	0.000	1	109.4720	0.000	1	109.5115	0.913	254	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6,6]C[6]C)(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6,6]C[6]C)(CH3)(O)	H(CCHH)	109.4836	0.035	5	109.4836	0.001	5	109.5115	0.913	254	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6,6]C[6]H)(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6,6]C[6]H)(CH3)(O)	H(CCHH)	109.4725	0.026	29	109.4725	0.001	29	109.5115	0.913	254	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6,6]C[6]O)(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6,6]C[6]O)(CH3)(O)	H(CCHH)	109.4570	0.011	2	109.4570	0.000	2	109.5115	0.913	254	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6,6]N[6]H)(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6,6]N[6]H)(CH3)(O)	H(CCHH)	109.4650	0.022	5	109.4650	0.001	5	109.5115	0.913	254	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6,6a]C[6]H)(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6,6a]C[6]H)(CH3)(O)	H(CCHH)	109.4620	0.007	3	109.4620	0.000	3	109.5115	0.913	254	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6,6a]C[6]O)(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6,6a]C[6]O)(CH3)(O)	H(CCHH)	109.4730	0.000	1	109.4730	0.000	1	109.5115	0.913	254	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6]2C)(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6]2C)(CH3)(O)	H(CCHH)	109.5374	1.215	69	109.5374	1.477	69	109.5115	0.913	254	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6]2F)(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6]2F)(CH3)(O)	H(CCHH)	109.4743	0.022	3	109.4743	0.000	3	109.5115	0.913	254	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6]2H)(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6]2H)(CH3)(O)	H(CCHH)	109.5678	0.516	84	109.5678	0.266	84	109.5115	0.913	254	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6]2O)(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6]2O)(CH3)(O)	H(CCHH)	109.4719	0.030	16	109.4719	0.001	16	109.5115	0.913	254	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6]2S)(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6]2S)(CH3)(O)	H(CCHH)	109.4527	0.034	3	109.4527	0.001	3	109.5115	0.913	254	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6]N[6]H)(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6]N[6]H)(CH3)(O)	H(CCHH)	109.4790	0.029	5	109.4790	0.001	5	109.5115	0.913	254	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6]O[6]H)(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6]O[6]H)(CH3)(O)	H(CCHH)	109.4773	0.056	3	109.4773	0.003	3	109.5115	0.913	254	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]C[6a]C[6]2)(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]C[6a]C[6]2)(CH3)(O)	H(CCHH)	109.4723	0.023	3	109.4723	0.001	3	109.5115	0.913	254	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]N[6a]C[6]2)(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]N[6a]C[6]2)(CH3)(O)	H(CCHH)	109.4720	0.016	2	109.4720	0.000	2	109.5115	0.913	254	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(H)3	C(C[6]S[6]2C)(CH3)(O)	H(CCHH)	C(CC[6]O)(H)3	C(C[6]S[6]2C)(CH3)(O)	H(CCHH)	109.4450	0.004	2	109.4450	0.000	2	109.5115	0.913	254	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	N-4:C-4:O-1:	C-4:	C(CNO)(H)3	C(NC[6]CdH)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NC[6]CdH)(CH3)(O)	H(CCHH)	109.4560	0.025	3	109.4560	0.001	3	109.4672	0.001	6	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	N-4:C-4:O-1:	C-4:	C(CNO)(H)3	C(NReCH)(CH3)(O)	H(CCHH)	C(CNO)(H)3	C(NReCH)(CH3)(O)	H(CCHH)	109.4783	0.047	3	109.4783	0.002	3	109.4672	0.001	6	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	P-4:C-4:H-1:	C-4:	C(CHP)(H)3	C(PPtCC)(CH3)(H)	H(CCHH)	C(CHP)(H)3	C(PPtCC)(CH3)(H)	H(CCHH)	109.4576	0.059	5	109.4576	0.003	5	109.3508	1.235	12	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	P-4:C-4:H-1:	C-4:	C(CHP)(H)3	C(PReCC)(CH3)(H)	H(CCHH)	C(CHP)(H)3	C(PReCC)(CH3)(H)	H(CCHH)	109.4530	0.046	4	109.4530	0.002	4	109.3508	1.235	12	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	P-4:C-4:H-1:	C-4:	C(CHP)(H)3	C(PRhCC)(CH3)(H)	H(CCHH)	C(CHP)(H)3	C(PRhCC)(CH3)(H)	H(CCHH)	109.0367	2.566	3	109.0367	6.583	3	109.3508	1.235	12	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	S-4:C-4:O-1:	C-4:	C(COS)(H)3	C(SCu3)(CH3)(O)	H(CCHH)	C(COS)(H)3	C(SCu3)(CH3)(O)	H(CCHH)	109.4200	0.048	3	109.4200	0.002	3	109.4200	0.002	3	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	Si-4:C-4:H-1:	C-4:	C(CSiH)(H)3	C(SiC3)(CH3)(H)	H(CCHH)	C(CSiH)(H)3	C(SiC3)(CH3)(H)	H(CCHH)	109.4863	0.148	6	109.4863	0.022	6	109.4849	0.014	9	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	Si-4:C-4:H-1:	C-4:	C(CSiH)(H)3	C(SiC[6]CH)(CH3)(H)	H(CCHH)	C(CSiH)(H)3	C(SiC[6]CH)(CH3)(H)	H(CCHH)	109.4820	0.048	3	109.4820	0.002	3	109.4849	0.014	9	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:H-1:	Si[3x6]-4:C-4:O-1:	C-4:	C(CSi[3x6]O)(H)3	C(Si[3x6]Si[6,6]3)(CH3)(O)	H(CCHH)	C(CSi[3x6]O)(H)3	C(Si[3x6]Si[6,6]3)(CH3)(O)	H(CCHH)	109.4757	0.084	3	109.4757	0.007	3	109.4757	0.007	3	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:1:	4:	C-3:H-1:H-1:I-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(H)2(I)	C(C[5]C[5]2Fe)(CHHI)(O)	H(CCHI)	C(CC[5]O)(H)2(I)	C(C[5]C[5]2Fe)(CHHI)(O)	H(CCHI)	110.2578	0.115	4	110.2578	0.013	4	110.2578	0.013	4	109.5319	1.104	8962	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	B-4:C-4:C-2:	C-4:	C(CBC)(H)3	C(BC[6a]3)(CH3)(CC)	H(CCHH)	C(CBC)(H)3	C(BC[6a]3)(CH3)(CC)	H(CCHH)	109.4933	0.038	3	109.4933	0.001	3	109.4933	0.001	3	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	B-4:C-4:O-2:	C-4:	C(CBO)(H)3	C(BC[6a]2H)(CH3)(OZr)	H(CCHH)	C(CBO)(H)3	C(BC[6a]2H)(CH3)(OZr)	H(CCHH)	109.4563	0.020	3	109.4563	0.000	3	109.4563	0.000	3	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-2:	C-4:	C(CCC)(H)3	C(CCHO)(CH3)(CC)	H(CCHH)	C(CCC)(H)3	C(CCHO)(CH3)(CC)	H(CCHH)	109.4773	0.033	3	109.4773	0.001	3	109.6629	0.650	83	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-2:	C-4:	C(CCC)(H)3	C(CH3)2(CC)	H(CCHH)	C(CCC)(H)3	C(CH3)2(CC)	H(CCHH)	109.7146	0.898	66	109.7146	0.806	66	109.6629	0.650	83	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-2:	C-4:	C(CCC)(H)3	C(CH3)2(CN)	H(CCHH)	C(CCC)(H)3	C(CH3)2(CN)	H(CCHH)	109.4474	0.045	5	109.4474	0.002	5	109.6629	0.650	83	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-2:	C-4:	C(CCC)(H)3	C(CH3)2(COs)	H(CCHH)	C(CCC)(H)3	C(CH3)2(COs)	H(CCHH)	109.4727	0.029	3	109.4727	0.001	3	109.6629	0.650	83	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-2:	C-4:	C(CCC)(H)3	C(CHHN)(CH3)(CC)	H(CCHH)	C(CCC)(H)3	C(CHHN)(CH3)(CC)	H(CCHH)	109.4677	0.015	3	109.4677	0.000	3	109.6629	0.650	83	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-2:	C-4:	C(CCC)(H)3	C(CHHS)(CH3)(CC)	H(CCHH)	C(CCC)(H)3	C(CHHS)(CH3)(CC)	H(CCHH)	109.4553	0.023	3	109.4553	0.001	3	109.6629	0.650	83	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CC3)(CH3)(NN)	H(CCHH)	C(CCN)(H)3	C(CC3)(CH3)(NN)	H(CCHH)	111.6222	1.349	6	111.6222	1.820	6	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CCCH)(CH3)(NC)	H(CCHH)	C(CCN)(H)3	C(CCCH)(CH3)(NC)	H(CCHH)	109.4648	0.016	5	109.4648	0.000	5	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CCCH)(CH3)(NN)	H(CCHH)	C(CCN)(H)3	C(CCCH)(CH3)(NN)	H(CCHH)	109.4440	0.025	3	109.4440	0.001	3	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CCCH)(CH3)(NO)	H(CCHH)	C(CCN)(H)3	C(CCCH)(CH3)(NO)	H(CCHH)	109.4663	0.035	3	109.4663	0.001	3	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CCCN)(CH3)(NO)	H(CCHH)	C(CCN)(H)3	C(CCCN)(CH3)(NO)	H(CCHH)	109.4790	0.025	2	109.4790	0.001	2	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CCHH)(CH3)(NC)	H(CCHH)	C(CCN)(H)3	C(CCHH)(CH3)(NC)	H(CCHH)	109.4717	0.027	10	109.4717	0.001	10	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CCHH)(CH3)(NN)	H(CCHH)	C(CCN)(H)3	C(CCHH)(CH3)(NN)	H(CCHH)	109.5925	0.524	86	109.5925	0.274	86	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CCHH)(CH3)(NO)	H(CCHH)	C(CCN)(H)3	C(CCHH)(CH3)(NO)	H(CCHH)	110.3032	1.330	9	110.3032	1.770	9	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CCHO)(CH3)(NN)	H(CCHH)	C(CCN)(H)3	C(CCHO)(CH3)(NN)	H(CCHH)	109.4707	0.025	3	109.4707	0.001	3	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CCHO)(CH3)(NO)	H(CCHH)	C(CCN)(H)3	C(CCHO)(CH3)(NO)	H(CCHH)	109.4655	0.035	4	109.4655	0.001	4	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CCHS)(CH3)(NN)	H(CCHH)	C(CCN)(H)3	C(CCHS)(CH3)(NN)	H(CCHH)	109.6160	0.272	3	109.6160	0.074	3	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CC[5]HH)(CH3)(NN)	H(CCHH)	C(CCN)(H)3	C(CC[5]HH)(CH3)(NN)	H(CCHH)	109.4477	0.023	3	109.4477	0.001	3	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CC[6a]2H)(CH3)(NN)	H(CCHH)	C(CCN)(H)3	C(CC[6a]2H)(CH3)(NN)	H(CCHH)	109.4860	0.014	2	109.4860	0.000	2	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CC[6a]2H)(CH3)(NPd)	H(CCHH)	C(CCN)(H)3	C(CC[6a]2H)(CH3)(NPd)	H(CCHH)	109.4947	0.074	3	109.4947	0.006	3	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CC[6a]CH)(CH3)(NC)	H(CCHH)	C(CCN)(H)3	C(CC[6a]CH)(CH3)(NC)	H(CCHH)	109.4660	0.020	3	109.4660	0.000	3	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CC[6a]CH)(CH3)(NN)	H(CCHH)	C(CCN)(H)3	C(CC[6a]CH)(CH3)(NN)	H(CCHH)	109.4703	0.010	3	109.4703	0.000	3	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CC[6a]HH)(CH3)(NN)	H(CCHH)	C(CCN)(H)3	C(CC[6a]HH)(CH3)(NN)	H(CCHH)	109.4520	0.032	9	109.4520	0.001	9	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CC[6a]HH)(CH3)(NO)	H(CCHH)	C(CCN)(H)3	C(CC[6a]HH)(CH3)(NO)	H(CCHH)	109.4677	0.019	6	109.4677	0.000	6	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CC[6a]HS)(CH3)(NO)	H(CCHH)	C(CCN)(H)3	C(CC[6a]HS)(CH3)(NO)	H(CCHH)	109.4600	0.041	3	109.4600	0.002	3	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CH3)2(NC)	H(CCHH)	C(CCN)(H)3	C(CH3)2(NC)	H(CCHH)	109.3710	0.246	8	109.3710	0.061	8	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CH3)2(NN)	H(CCHH)	C(CCN)(H)3	C(CH3)2(NN)	H(CCHH)	109.5159	0.523	339	109.5159	0.274	339	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CH3)2(NO)	H(CCHH)	C(CCN)(H)3	C(CH3)2(NO)	H(CCHH)	110.4020	2.496	69	110.4020	6.231	69	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CH3)2(NPd)	H(CCHH)	C(CCN)(H)3	C(CH3)2(NPd)	H(CCHH)	109.4870	0.041	5	109.4870	0.002	5	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CHHN)(CH3)(NN)	H(CCHH)	C(CCN)(H)3	C(CHHN)(CH3)(NN)	H(CCHH)	109.4569	0.034	9	109.4569	0.001	9	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CHHN)(CH3)(NO)	H(CCHH)	C(CCN)(H)3	C(CHHN)(CH3)(NO)	H(CCHH)	109.4620	0.022	3	109.4620	0.000	3	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CHHO)(CH3)(NO)	H(CCHH)	C(CCN)(H)3	C(CHHO)(CH3)(NO)	H(CCHH)	109.4753	0.044	12	109.4753	0.002	12	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CN[5a]HH)(CH3)(NN)	H(CCHH)	C(CCN)(H)3	C(CN[5a]HH)(CH3)(NN)	H(CCHH)	109.4790	0.014	4	109.4790	0.000	4	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(H)3	C(CP[6]HH)(CH3)(NN)	H(CCHH)	C(CCN)(H)3	C(CP[6]HH)(CH3)(NN)	H(CCHH)	109.4770	0.021	2	109.4770	0.000	2	109.6486	1.039	617	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CCCO)(CH3)(OCo)	H(CCHH)	C(CCO)(H)3	C(CCCO)(CH3)(OCo)	H(CCHH)	109.4583	0.039	7	109.4583	0.002	7	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CCHH)(CH3)(OAl)	H(CCHH)	C(CCO)(H)3	C(CCHH)(CH3)(OAl)	H(CCHH)	109.5107	0.029	3	109.5107	0.001	3	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CCHH)(CH3)(OMn)	H(CCHH)	C(CCO)(H)3	C(CCHH)(CH3)(OMn)	H(CCHH)	109.4627	0.015	6	109.4627	0.000	6	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CCHH)(CH3)(OPd)	H(CCHH)	C(CCO)(H)3	C(CCHH)(CH3)(OPd)	H(CCHH)	109.4606	0.073	29	109.4606	0.005	29	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CCHH)(CH3)(ORe)	H(CCHH)	C(CCO)(H)3	C(CCHH)(CH3)(ORe)	H(CCHH)	109.4564	0.032	5	109.4564	0.001	5	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CCHH)(CH3)(ORh)	H(CCHH)	C(CCO)(H)3	C(CCHH)(CH3)(ORh)	H(CCHH)	109.4817	0.062	3	109.4817	0.004	3	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CCHH)(CH3)(ORu)	H(CCHH)	C(CCO)(H)3	C(CCHH)(CH3)(ORu)	H(CCHH)	109.4860	0.079	3	109.4860	0.006	3	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CH3)2(OAl)	H(CCHH)	C(CCO)(H)3	C(CH3)2(OAl)	H(CCHH)	109.4797	0.071	6	109.4797	0.005	6	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CH3)2(OCu)	H(CCHH)	C(CCO)(H)3	C(CH3)2(OCu)	H(CCHH)	109.4858	0.043	10	109.4858	0.002	10	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CH3)2(OGa)	H(CCHH)	C(CCO)(H)3	C(CH3)2(OGa)	H(CCHH)	109.4582	0.050	10	109.4582	0.002	10	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CH3)2(OGd)	H(CCHH)	C(CCO)(H)3	C(CH3)2(OGd)	H(CCHH)	109.4500	0.055	7	109.4500	0.003	7	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CH3)2(OH)	H(CCHH)	C(CCO)(H)3	C(CH3)2(OH)	H(CCHH)	109.4825	0.067	8	109.4825	0.004	8	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CH3)2(OIr)	H(CCHH)	C(CCO)(H)3	C(CH3)2(OIr)	H(CCHH)	109.4784	0.054	8	109.4784	0.003	8	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CH3)2(OLi)	H(CCHH)	C(CCO)(H)3	C(CH3)2(OLi)	H(CCHH)	110.2381	2.489	11	110.2381	6.194	11	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CH3)2(ONi)	H(CCHH)	C(CCO)(H)3	C(CH3)2(ONi)	H(CCHH)	109.4681	0.038	7	109.4681	0.001	7	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CH3)2(OOs)	H(CCHH)	C(CCO)(H)3	C(CH3)2(OOs)	H(CCHH)	109.4728	0.046	22	109.4728	0.002	22	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CH3)2(OPd)	H(CCHH)	C(CCO)(H)3	C(CH3)2(OPd)	H(CCHH)	109.4645	0.051	11	109.4645	0.003	11	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CH3)2(ORh)	H(CCHH)	C(CCO)(H)3	C(CH3)2(ORh)	H(CCHH)	109.8828	1.064	22	109.8828	1.132	22	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CH3)2(ORu)	H(CCHH)	C(CCO)(H)3	C(CH3)2(ORu)	H(CCHH)	109.4934	0.047	10	109.4934	0.002	10	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CH3)2(OSn)	H(CCHH)	C(CCO)(H)3	C(CH3)2(OSn)	H(CCHH)	109.4380	0.050	6	109.4380	0.003	6	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CH3)2(OYb)	H(CCHH)	C(CCO)(H)3	C(CH3)2(OYb)	H(CCHH)	109.4573	0.056	12	109.4573	0.003	12	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CHHN)(CH3)(OCo)	H(CCHH)	C(CCO)(H)3	C(CHHN)(CH3)(OCo)	H(CCHH)	109.7123	2.135	3	109.7123	4.557	3	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CHHN)(CH3)(OSn)	H(CCHH)	C(CCO)(H)3	C(CHHN)(CH3)(OSn)	H(CCHH)	109.4772	0.052	5	109.4772	0.003	5	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CIrCH)(CH3)(OIr)	H(CCHH)	C(CCO)(H)3	C(CIrCH)(CH3)(OIr)	H(CCHH)	110.1272	0.227	6	110.1272	0.052	6	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CNiCO)(CH3)(ONi)	H(CCHH)	C(CCO)(H)3	C(CNiCO)(CH3)(ONi)	H(CCHH)	109.4715	0.042	2	109.4715	0.002	2	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CPdHP)(CH3)(OPd)	H(CCHH)	C(CCO)(H)3	C(CPdHP)(CH3)(OPd)	H(CCHH)	109.4877	0.062	6	109.4877	0.004	6	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CPdHP)(CH3)(OPt)	H(CCHH)	C(CCO)(H)3	C(CPdHP)(CH3)(OPt)	H(CCHH)	109.4676	0.069	17	109.4676	0.005	17	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)(H)3	C(CPdHP)(CH3)(ORu)	H(CCHH)	C(CCO)(H)3	C(CPdHP)(CH3)(ORu)	H(CCHH)	109.4884	0.018	5	109.4884	0.000	5	109.5585	0.429	250	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C-4:P-4:C-2:	C-4:	C(CCP)(H)3	C(CH3)(PC3)(CC)	H(CCHH)	C(CCP)(H)3	C(CH3)(PC3)(CC)	H(CCHH)	109.4630	0.082	2	109.4630	0.007	2	109.4630	0.007	2	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C[3,5]-4:C-4:N-2:	C-4:	C(CC[3,5]N)(H)3	C(C[3,5]C[3,5,5]C[3,5]C[5])(CH3)(NN)	H(CCHH)	C(CC[3,5]N)(H)3	C(C[3,5]C[3,5,5]C[3,5]C[5])(CH3)(NN)	H(CCHH)	109.4738	0.028	6	109.4738	0.001	6	109.4738	0.001	6	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C[3]-4:C-4:N-2:	C-4:	C(CC[3]N)(H)3	C(C[3]C[3]2C)(CH3)(NO)	H(CCHH)	C(CC[3]N)(H)3	C(C[3]C[3]2C)(CH3)(NO)	H(CCHH)	109.4457	0.032	3	109.4457	0.001	3	109.9007	1.361	9	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C[3]-4:C-4:N-2:	C-4:	C(CC[3]N)(H)3	C(C[3]C[3]2H)(CH3)(NN)	H(CCHH)	C(CC[3]N)(H)3	C(C[3]C[3]2H)(CH3)(NN)	H(CCHH)	110.8023	1.900	3	110.8023	3.612	3	109.9007	1.361	9	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C[3]-4:C-4:N-2:	C-4:	C(CC[3]N)(H)3	C(C[3]C[3]2H)(CH3)(NO)	H(CCHH)	C(CC[3]N)(H)3	C(C[3]C[3]2H)(CH3)(NO)	H(CCHH)	109.4540	0.030	3	109.4540	0.001	3	109.9007	1.361	9	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C[4]-4:C-4:N-2:	C-4:	C(CC[4]N)(H)3	C(C[4]C[4]2H)(CH3)(NN)	H(CCHH)	C(CC[4]N)(H)3	C(C[4]C[4]2H)(CH3)(NN)	H(CCHH)	109.4794	0.042	5	109.4794	0.002	5	109.4794	0.002	5	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C[5,5,6]-4:C-4:C-2:	C-4:	C(CC[5,5,6]C)(H)3	C(C[5,5,6]C[5,6,6a]C[5,5,6]O[5,5])(CH3)(CC)	H(CCHH)	C(CC[5,5,6]C)(H)3	C(C[5,5,6]C[5,6,6a]C[5,5,6]O[5,5])(CH3)(CC)	H(CCHH)	109.4955	0.021	2	109.4955	0.000	2	109.4955	0.000	2	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-2:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5,6a]C[5]O)(CH3)(CC)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5,6a]C[5]O)(CH3)(CC)	H(CCHH)	110.4587	1.587	3	110.4587	2.517	3	110.3800	1.082	6	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-2:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]2Fe)(CH3)(CRu)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]2Fe)(CH3)(CRu)	H(CCHH)	110.3013	0.412	3	110.3013	0.170	3	110.3800	1.082	6	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:N-2:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(NO)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(NO)	H(CCHH)	109.4547	0.020	4	109.4547	0.000	4	109.7892	1.717	108	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:N-2:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5,6a]C[5]P)(CH3)(NIr)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5,6a]C[5]P)(CH3)(NIr)	H(CCHH)	109.4820	0.017	3	109.4820	0.000	3	109.7892	1.717	108	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:N-2:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]2C)(CH3)(NN)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]2C)(CH3)(NN)	H(CCHH)	109.4413	0.039	3	109.4413	0.001	3	109.7892	1.717	108	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:N-2:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]2Fe)(CH3)(NN)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]2Fe)(CH3)(NN)	H(CCHH)	109.8890	1.482	83	109.8890	2.196	83	109.7892	1.717	108	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:N-2:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]2N)(CH3)(NO)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]2N)(CH3)(NO)	H(CCHH)	109.4449	0.013	10	109.4449	0.000	10	109.7892	1.717	108	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:N-2:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]2Ru)(CH3)(NN)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]2Ru)(CH3)(NN)	H(CCHH)	109.4810	0.032	5	109.4810	0.001	5	109.7892	1.717	108	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-2:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5]2Fe)(CH3)(OPd)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5]2Fe)(CH3)(OPd)	H(CCHH)	109.4638	0.055	6	109.4638	0.003	6	109.4771	0.002	9	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:O-2:	C-4:	C(CC[5]O)(H)3	C(C[5]C[5]2Fe)(CH3)(ORu)	H(CCHH)	C(CC[5]O)(H)3	C(C[5]C[5]2Fe)(CH3)(ORu)	H(CCHH)	109.5037	0.019	3	109.5037	0.000	3	109.4771	0.002	9	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-2:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]2H)(CH3)(CC)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]2H)(CH3)(CC)	H(CCHH)	109.4530	0.000	1	109.4530	0.000	1	109.4530	0.000	1	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:N-2:	C-4:	C(CC[6]N)(H)3	C(C[6]C[5,6]C[6]H)(CH3)(NN)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[5,6]C[6]H)(CH3)(NN)	H(CCHH)	109.4895	0.019	2	109.4895	0.000	2	109.5231	0.015	19	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:N-2:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]2H)(CH3)(NN)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]2H)(CH3)(NN)	H(CCHH)	109.4838	0.017	6	109.4838	0.000	6	109.5231	0.015	19	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:N-2:	C-4:	C(CC[6]N)(H)3	C(C[6]C[6]2N)(CH3)(NO)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[6]2N)(CH3)(NO)	H(CCHH)	109.4753	0.027	8	109.4753	0.001	8	109.5231	0.015	19	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:N-2:	C-4:	C(CC[6]N)(H)3	C(C[6]N[6]2C)(CH3)(NO)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]N[6]2C)(CH3)(NO)	H(CCHH)	109.7513	0.204	3	109.7513	0.042	3	109.5231	0.015	19	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	N-4:C-4:C-2:	C-4:	C(CCN)(H)3	C(NRu2C)(CH3)(CH)	H(CCHH)	C(CCN)(H)3	C(NRu2C)(CH3)(CH)	H(CCHH)	110.2150	6.660	3	110.2150	44.360	3	110.2150	44.360	3	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	P-4:C-4:C-2:	C-4:	C(CCP)(H)3	C(PC[6a]2Ru)(CH3)(CP)	H(CCHH)	C(CCP)(H)3	C(PC[6a]2Ru)(CH3)(CP)	H(CCHH)	107.2207	5.397	3	107.2207	29.130	3	107.2207	29.130	3	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:2:	4:	C-3:H-1:H-1:H-1:	Si-4:C-4:N-2:	C-4:	C(CSiN)(H)3	C(SiC3)(CH3)(NN)	H(CCHH)	C(CSiN)(H)3	C(SiC3)(CH3)(NN)	H(CCHH)	109.4808	0.042	6	109.4808	0.002	6	109.4808	0.002	6	109.6364	1.036	1135	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:Br-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(Br)(H)2	C(CBrHH)(CC3)(CCC)	H(CBrCH)	C(CCC)(Br)(H)2	C(CBrHH)(CC3)(CCC)	H(CBrCH)	109.1720	0.007	2	109.1720	0.000	2	109.2003	0.006	6	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:Br-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(Br)(H)2	C(CBrHH)(CH3)(CCH)	H(CBrCH)	C(CCC)(Br)(H)2	C(CBrHH)(CH3)(CCH)	H(CBrCH)	109.2145	0.094	4	109.2145	0.009	4	109.2003	0.006	6	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:Br-1:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(Br)(H)2	C(C[5]C[5,6]C[5]H)(CBrHH)(CHH)	H(CBrCH)	C(CC[5]C)(Br)(H)2	C(C[5]C[5,6]C[5]H)(CBrHH)(CHH)	H(CBrCH)	109.1475	0.060	2	109.1475	0.004	2	109.1475	0.004	2	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	B-4:C-4:C-3:	C-4:	C(CBC)(H)3	C(BC[6a]3)(CH3)(CCP)	H(CCHH)	C(CBC)(H)3	C(BC[6a]3)(CH3)(CCP)	H(CCHH)	109.4600	0.041	3	109.4600	0.002	3	109.4600	0.002	3	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	B[5,5]-4:C-4:C-3:	C-4:	C(CB[5,5]C)(H)3	C(B[5,5]N[5,5]O[5]2)(CH3)(CCH)	H(CCHH)	C(CB[5,5]C)(H)3	C(B[5,5]N[5,5]O[5]2)(CH3)(CCH)	H(CCHH)	110.1730	1.811	12	110.1730	3.278	12	110.1730	3.278	12	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CAsHH)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CAsHH)(CH3)(CHH)	H(CCHH)	109.4774	0.038	28	109.4774	0.001	28	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CBHH)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CBHH)(CH3)(CCC)	H(CCHH)	109.5148	0.061	5	109.5148	0.004	5	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CB[5a]HH)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CB[5a]HH)(CH3)(CCC)	H(CCHH)	110.3750	1.973	3	110.3750	3.892	3	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CBrHH)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CBrHH)(CH3)(CCH)	H(CCHH)	109.4594	0.035	5	109.4594	0.001	5	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC3)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CC3)(CH3)(CHH)	H(CCHH)	110.3360	2.026	6	110.3360	4.104	6	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CCCH)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CCCH)(CH3)(CCC)	H(CCHH)	109.4772	0.052	8	109.4772	0.003	8	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CCCH)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CCCH)(CH3)(CCH)	H(CCHH)	109.7924	0.916	16	109.7924	0.839	16	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CCCH)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CCCH)(CH3)(CHH)	H(CCHH)	109.4755	0.030	77	109.4755	0.001	77	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CCCH)(CH3)(CHS)	H(CCHH)	C(CCC)(H)3	C(CCCH)(CH3)(CHS)	H(CCHH)	110.3187	1.354	3	110.3187	1.832	3	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CCCO)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CCCO)(CH3)(CCH)	H(CCHH)	109.4536	0.021	9	109.4536	0.000	9	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CCCO)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CCCO)(CH3)(CHH)	H(CCHH)	109.4641	0.048	9	109.4641	0.002	9	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CCFH)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CCFH)(CH3)(CHH)	H(CCHH)	109.4520	0.037	6	109.4520	0.001	6	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CCHH)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CCHH)(CH3)(CCC)	H(CCHH)	109.6230	0.939	31	109.6230	0.881	31	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CCHH)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CCHH)(CH3)(CCH)	H(CCHH)	109.5932	1.132	421	109.5932	1.281	421	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CCHH)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CCHH)(CH3)(CHH)	H(CCHH)	109.4700	0.298	40	109.4700	0.089	40	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CCHH)(CH3)(CHI)	H(CCHH)	C(CCC)(H)3	C(CCHH)(CH3)(CHI)	H(CCHH)	109.4917	0.046	16	109.4917	0.002	16	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CCHH)(CH3)(CHN)	H(CCHH)	C(CCC)(H)3	C(CCHH)(CH3)(CHN)	H(CCHH)	109.4472	0.039	4	109.4472	0.002	4	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CCHH)(CH3)(CHO)	H(CCHH)	C(CCC)(H)3	C(CCHH)(CH3)(CHO)	H(CCHH)	111.9137	2.248	6	111.9137	5.053	6	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CCHH)(CH3)(COO)	H(CCHH)	C(CCC)(H)3	C(CCHH)(CH3)(COO)	H(CCHH)	109.4457	0.062	3	109.4457	0.004	3	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CCHN)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CCHN)(CH3)(CHH)	H(CCHH)	109.4915	0.029	2	109.4915	0.001	2	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CCHO)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CCHO)(CH3)(CCH)	H(CCHH)	109.4652	0.039	81	109.4652	0.001	81	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CCHO)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CCHO)(CH3)(CHH)	H(CCHH)	109.6410	0.416	18	109.6410	0.173	18	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[5,5,6]HH)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CC[5,5,6]HH)(CH3)(CCH)	H(CCHH)	109.4638	0.022	5	109.4638	0.000	5	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[5,5]HH)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CC[5,5]HH)(CH3)(CHH)	H(CCHH)	109.4677	0.018	3	109.4677	0.000	3	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[5]2H)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CC[5]2H)(CH3)(CHH)	H(CCHH)	109.4827	0.015	3	109.4827	0.000	3	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[5]HH)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CC[5]HH)(CH3)(CCC)	H(CCHH)	109.1205	1.197	8	109.1205	1.432	8	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[5]HH)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CC[5]HH)(CH3)(CCH)	H(CCHH)	109.9412	1.497	46	109.9412	2.241	46	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[5]HH)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CC[5]HH)(CH3)(CHH)	H(CCHH)	109.6482	1.715	46	109.6482	2.941	46	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[5]HH)(CH3)(CHP)	H(CCHH)	C(CCC)(H)3	C(CC[5]HH)(CH3)(CHP)	H(CCHH)	109.4953	0.053	3	109.4953	0.003	3	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[5]HO)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CC[5]HO)(CH3)(CCH)	H(CCHH)	109.4638	0.016	5	109.4638	0.000	5	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[5]HO)(CH3)(CHI)	H(CCHH)	C(CCC)(H)3	C(CC[5]HO)(CH3)(CHI)	H(CCHH)	109.4983	0.010	3	109.4983	0.000	3	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[5a]C[5]H)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CC[5a]C[5]H)(CH3)(CHH)	H(CCHH)	109.4817	0.048	3	109.4817	0.002	3	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[5a]HH)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CC[5a]HH)(CH3)(CCH)	H(CCHH)	109.4735	0.030	11	109.4735	0.001	11	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6]CO)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CC[6]CO)(CH3)(CHH)	H(CCHH)	109.4575	0.058	10	109.4575	0.003	10	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6]HH)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CC[6]HH)(CH3)(CCH)	H(CCHH)	109.9963	1.411	23	109.9963	1.991	23	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6]HH)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CC[6]HH)(CH3)(CHH)	H(CCHH)	109.6476	1.101	29	109.6476	1.213	29	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6]HO)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CC[6]HO)(CH3)(CCH)	H(CCHH)	109.4733	0.017	4	109.4733	0.000	4	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]2O)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CC[6a]2O)(CH3)(CCC)	H(CCHH)	109.4610	0.046	5	109.4610	0.002	5	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]CH)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CC[6a]CH)(CH3)(CCC)	H(CCHH)	109.4520	0.011	2	109.4520	0.000	2	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]CH)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CC[6a]CH)(CH3)(CCH)	H(CCHH)	109.4572	0.055	5	109.4572	0.003	5	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]CH)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CC[6a]CH)(CH3)(CHH)	H(CCHH)	109.4543	0.033	7	109.4543	0.001	7	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]CO)(CH3)(COO)	H(CCHH)	C(CCC)(H)3	C(CC[6a]CO)(CH3)(COO)	H(CCHH)	108.7210	0.277	3	108.7210	0.077	3	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]HH)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CC[6a]HH)(CH3)(CCH)	H(CCHH)	109.4730	0.041	12	109.4730	0.002	12	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]HH)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CC[6a]HH)(CH3)(CHH)	H(CCHH)	109.4612	0.021	9	109.4612	0.000	9	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]HN)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CC[6a]HN)(CH3)(CCC)	H(CCHH)	109.4698	0.042	4	109.4698	0.002	4	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]HN)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CC[6a]HN)(CH3)(CCH)	H(CCHH)	110.7458	1.901	9	110.7458	3.613	9	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]HN)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CC[6a]HN)(CH3)(CHH)	H(CCHH)	108.9040	1.783	9	108.9040	3.177	9	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CC[6a]TiN)(CH3)(CCN)	H(CCHH)	C(CCC)(H)3	C(CC[6a]TiN)(CH3)(CCN)	H(CCHH)	109.4490	0.008	2	109.4490	0.000	2	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CCo2C)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CCo2C)(CH3)(CCH)	H(CCHH)	112.0980	1.558	3	112.0980	2.427	3	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CGe[5]HH)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CGe[5]HH)(CH3)(CCC)	H(CCHH)	109.4715	0.008	2	109.4715	0.000	2	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CH3)2(CCC)	H(CCHH)	C(CCC)(H)3	C(CH3)2(CCC)	H(CCHH)	109.5528	0.539	166	109.5528	0.291	166	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CH3)2(CCF)	H(CCHH)	C(CCC)(H)3	C(CH3)2(CCF)	H(CCHH)	109.4393	0.028	4	109.4393	0.001	4	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CH3)2(CCH)	H(CCHH)	C(CCC)(H)3	C(CH3)2(CCH)	H(CCHH)	109.6308	0.883	1418	109.6308	0.780	1418	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CH3)2(CCI)	H(CCHH)	C(CCC)(H)3	C(CH3)2(CCI)	H(CCHH)	109.4958	0.025	4	109.4958	0.001	4	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CH3)2(CCN)	H(CCHH)	C(CCC)(H)3	C(CH3)2(CCN)	H(CCHH)	109.4766	0.024	5	109.4766	0.001	5	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CH3)2(CCO)	H(CCHH)	C(CCC)(H)3	C(CH3)2(CCO)	H(CCHH)	109.4608	0.051	31	109.4608	0.003	31	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CH3)2(CCP)	H(CCHH)	C(CCC)(H)3	C(CH3)2(CCP)	H(CCHH)	109.4778	0.039	5	109.4778	0.002	5	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CH3)2(CCS)	H(CCHH)	C(CCC)(H)3	C(CH3)2(CCS)	H(CCHH)	109.4726	0.030	8	109.4726	0.001	8	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CH3)2(CCW)	H(CCHH)	C(CCC)(H)3	C(CH3)2(CCW)	H(CCHH)	109.4948	0.040	10	109.4948	0.002	10	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CH3)2(CHN)	H(CCHH)	C(CCC)(H)3	C(CH3)2(CHN)	H(CCHH)	109.4522	0.044	4	109.4522	0.002	4	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CH3)2(CHO)	H(CCHH)	C(CCC)(H)3	C(CH3)2(CHO)	H(CCHH)	109.4837	0.010	3	109.4837	0.000	3	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CH3)2(CNO)	H(CCHH)	C(CCC)(H)3	C(CH3)2(CNO)	H(CCHH)	109.4656	0.056	8	109.4656	0.003	8	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CH3)2(COO)	H(CCHH)	C(CCC)(H)3	C(CH3)2(COO)	H(CCHH)	109.4758	0.042	10	109.4758	0.002	10	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CHHN)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CHHN)(CH3)(CCH)	H(CCHH)	109.4633	0.404	9	109.4633	0.163	9	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CHHN)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CHHN)(CH3)(CHH)	H(CCHH)	109.4709	0.029	9	109.4709	0.001	9	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CHHO)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CHHO)(CH3)(CCH)	H(CCHH)	109.4774	0.029	10	109.4774	0.001	10	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CHHO)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CHHO)(CH3)(CHH)	H(CCHH)	109.4754	0.030	19	109.4754	0.001	19	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CHHP)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CHHP)(CH3)(CCC)	H(CCHH)	109.4739	0.037	17	109.4739	0.001	17	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CHHP)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CHHP)(CH3)(CCH)	H(CCHH)	109.4443	0.036	3	109.4443	0.001	3	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CHHS)(CH3)(CCH)	H(CCHH)	C(CCC)(H)3	C(CHHS)(CH3)(CCH)	H(CCHH)	109.5070	0.007	2	109.5070	0.000	2	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CHHS)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CHHS)(CH3)(CHH)	H(CCHH)	109.4552	0.023	9	109.4552	0.001	9	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CHHU)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CHHU)(CH3)(CHH)	H(CCHH)	111.6627	1.296	3	111.6627	1.679	3	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CHfHH)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CHfHH)(CH3)(CCC)	H(CCHH)	109.4890	0.020	2	109.4890	0.000	2	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CInHH)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CInHH)(CH3)(CHH)	H(CCHH)	109.7003	0.694	14	109.7003	0.481	14	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CIrHH)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CIrHH)(CH3)(CCC)	H(CCHH)	109.4702	0.034	41	109.4702	0.001	41	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CMnCH)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CMnCH)(CH3)(CHH)	H(CCHH)	109.4657	0.041	3	109.4657	0.002	3	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CN[5]CC)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CN[5]CC)(CH3)(CHH)	H(CCHH)	111.4227	1.947	6	111.4227	3.791	6	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CN[5]HH)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CN[5]HH)(CH3)(CHH)	H(CCHH)	109.4629	0.028	7	109.4629	0.001	7	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CN[6]HH)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CN[6]HH)(CH3)(CHH)	H(CCHH)	109.4646	0.014	5	109.4646	0.000	5	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CNiCC)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CNiCC)(CH3)(CHH)	H(CCHH)	109.4310	0.005	4	109.4310	0.000	4	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CNiHH)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CNiHH)(CH3)(CHH)	H(CCHH)	109.4773	0.076	3	109.4773	0.006	3	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CP[6]HH)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CP[6]HH)(CH3)(CCC)	H(CCHH)	109.4627	0.026	3	109.4627	0.001	3	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CPdCC)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CPdCC)(CH3)(CHH)	H(CCHH)	109.4540	0.052	3	109.4540	0.003	3	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CPdHH)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CPdHH)(CH3)(CHH)	H(CCHH)	109.5020	0.076	3	109.5020	0.006	3	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CRhCH)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CRhCH)(CH3)(CCC)	H(CCHH)	109.5057	0.043	3	109.5057	0.002	3	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CRuCC)(CH3)(CCP)	H(CCHH)	C(CCC)(H)3	C(CRuCC)(CH3)(CCP)	H(CCHH)	109.4793	0.035	3	109.4793	0.001	3	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CRuHH)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CRuHH)(CH3)(CHH)	H(CCHH)	109.4923	0.039	3	109.4923	0.002	3	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CSeHH)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CSeHH)(CH3)(CHH)	H(CCHH)	109.4598	0.038	12	109.4598	0.001	12	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CSiHH)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CSiHH)(CH3)(CCC)	H(CCHH)	109.4530	0.010	2	109.4530	0.000	2	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CSnHH)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CSnHH)(CH3)(CCC)	H(CCHH)	109.2381	0.841	27	109.2381	0.707	27	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(H)3	C(CZrHH)(CH3)(CCC)	H(CCHH)	C(CCC)(H)3	C(CZrHH)(CH3)(CCC)	H(CCHH)	109.4726	0.024	5	109.4726	0.001	5	109.6055	0.793	2977	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-3:	C-4:	C(CCN)(H)3	C(CCSW)(CH3)(NCH)	H(CCHH)	C(CCN)(H)3	C(CCSW)(CH3)(NCH)	H(CCHH)	109.4753	0.045	3	109.4753	0.002	3	109.4756	0.268	42	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-3:	C-4:	C(CCN)(H)3	C(CH3)2(NCH)	H(CCHH)	C(CCN)(H)3	C(CH3)2(NCH)	H(CCHH)	109.4671	0.068	15	109.4671	0.005	15	109.4756	0.268	42	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-3:	C-4:	C(CCN)(H)3	C(CH3)2(NCO)	H(CCHH)	C(CCN)(H)3	C(CH3)2(NCO)	H(CCHH)	109.4798	0.048	12	109.4798	0.002	12	109.4756	0.268	42	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-3:	C-4:	C(CCN)(H)3	C(CH3)2(NHO)	H(CCHH)	C(CCN)(H)3	C(CH3)2(NHO)	H(CCHH)	109.4853	1.472	6	109.4853	2.166	6	109.4756	0.268	42	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-3:	C-4:	C(CCN)(H)3	C(CH3)2(NNO)	H(CCHH)	C(CCN)(H)3	C(CH3)2(NNO)	H(CCHH)	109.4788	0.117	6	109.4788	0.014	6	109.4756	0.268	42	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[3]-4:C-4:C-3:	C-4:	C(CC[3]C)(H)3	C(C[3]C[3,5]2H)(CH3)(CCH)	H(CCHH)	C(CC[3]C)(H)3	C(C[3]C[3,5]2H)(CH3)(CCH)	H(CCHH)	109.4773	0.045	3	109.4773	0.002	3	109.4717	0.003	6	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[3]-4:C-4:C-3:	C-4:	C(CC[3]C)(H)3	C(C[3]O[3]2O)(CH3)(CCH)	H(CCHH)	C(CC[3]C)(H)3	C(C[3]O[3]2O)(CH3)(CCH)	H(CCHH)	109.4660	0.067	3	109.4660	0.004	3	109.4717	0.003	6	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[4]-4:C-4:C-3:	C-4:	C(CC[4]C)(H)3	C(C[4]C[4,5]C[4]O)(CH3)(CHH)	H(CCHH)	C(CC[4]C)(H)3	C(C[4]C[4,5]C[4]O)(CH3)(CHH)	H(CCHH)	109.4620	0.027	7	109.4620	0.001	7	109.4640	0.001	12	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[4]-4:C-4:C-3:	C-4:	C(CC[4]C)(H)3	C(C[4]C[4]2C)(CH3)(CHH)	H(CCHH)	C(CC[4]C)(H)3	C(C[4]C[4]2C)(CH3)(CHH)	H(CCHH)	109.4668	0.033	5	109.4668	0.001	5	109.4640	0.001	12	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5,5]-4:C-4:C-3:	C-4:	C(CC[5,5]C)(H)3	C(C[5,5]C[5,5,6]2N[5a])(CH3)(CHH)	H(CCHH)	C(CC[5,5]C)(H)3	C(C[5,5]C[5,5,6]2N[5a])(CH3)(CHH)	H(CCHH)	114.2407	1.545	3	114.2407	2.387	3	114.2407	2.387	3	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5,6]-4:C-4:C-3:	C-4:	C(CC[5,6]C)(H)3	C(C[5,6]C[5,6]2H)(CH3)(CHH)	H(CCHH)	C(CC[5,6]C)(H)3	C(C[5,6]C[5,6]2H)(CH3)(CHH)	H(CCHH)	109.4562	0.035	13	109.4562	0.001	13	109.6417	0.454	37	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5,6]-4:C-4:C-3:	C-4:	C(CC[5,6]C)(H)3	C(C[5,6]C[5,6]C[5]C[6])(CH3)(CCH)	H(CCHH)	C(CC[5,6]C)(H)3	C(C[5,6]C[5,6]C[5]C[6])(CH3)(CCH)	H(CCHH)	109.4698	0.017	5	109.4698	0.000	5	109.6417	0.454	37	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5,6]-4:C-4:C-3:	C-4:	C(CC[5,6]C)(H)3	C(C[5,6]C[5,6]C[6,6]C[5])(CH3)(CCH)	H(CCHH)	C(CC[5,6]C)(H)3	C(C[5,6]C[5,6]C[6,6]C[5])(CH3)(CCH)	H(CCHH)	109.4671	0.026	7	109.4671	0.001	7	109.6417	0.454	37	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5,6]-4:C-4:C-3:	C-4:	C(CC[5,6]C)(H)3	C(C[5,6]C[5,6]C[6]O[5])(CH3)(CHH)	H(CCHH)	C(CC[5,6]C)(H)3	C(C[5,6]C[5,6]C[6]O[5])(CH3)(CHH)	H(CCHH)	109.4584	0.035	9	109.4584	0.001	9	109.6417	0.454	37	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5,6]-4:C-4:C-3:	C-4:	C(CC[5,6]C)(H)3	C(C[5,6]O[5,6]C[5]O[6])(CH3)(CHH)	H(CCHH)	C(CC[5,6]C)(H)3	C(C[5,6]O[5,6]C[5]O[6])(CH3)(CHH)	H(CCHH)	111.6897	1.149	3	111.6897	1.320	3	109.6417	0.454	37	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5,5]C[5]H)(CH3)(CHH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5,5]C[5]H)(CH3)(CHH)	H(CCHH)	109.4640	0.051	3	109.4640	0.003	3	109.5214	0.279	283	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(CCH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(CCH)	H(CCHH)	109.4681	0.036	8	109.4681	0.001	8	109.5214	0.279	283	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(CHH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(CHH)	H(CCHH)	109.4665	0.045	43	109.4665	0.002	43	109.5214	0.279	283	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(CHH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(CHH)	H(CCHH)	109.4626	0.040	8	109.4626	0.002	8	109.5214	0.279	283	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5,6a]C[5]H)(CH3)(CHH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5,6a]C[5]H)(CH3)(CHH)	H(CCHH)	109.4760	0.013	3	109.4760	0.000	3	109.5214	0.279	283	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)	H(CCHH)	109.4653	0.008	3	109.4653	0.000	3	109.5214	0.279	283	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]2C)(CH3)(CCH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]2C)(CH3)(CCH)	H(CCHH)	109.4850	0.011	3	109.4850	0.000	3	109.5214	0.279	283	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]2C)(CH3)(CHH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]2C)(CH3)(CHH)	H(CCHH)	109.4811	0.038	23	109.4811	0.001	23	109.5214	0.279	283	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]2Fe)(CH3)(CCH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]2Fe)(CH3)(CCH)	H(CCHH)	109.4865	0.034	8	109.4865	0.001	8	109.5214	0.279	283	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]2Fe)(CH3)(CHH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]2Fe)(CH3)(CHH)	H(CCHH)	109.4673	0.027	3	109.4673	0.001	3	109.5214	0.279	283	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CCH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CCH)	H(CCHH)	109.4715	0.051	13	109.4715	0.003	13	109.5214	0.279	283	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CHH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CHH)	H(CCHH)	109.5492	0.400	78	109.5492	0.160	78	109.5214	0.279	283	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]2O)(CH3)(CCH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]2O)(CH3)(CCH)	H(CCHH)	109.4763	0.026	3	109.4763	0.001	3	109.5214	0.279	283	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]2Ru)(CH3)(CCH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]2Ru)(CH3)(CCH)	H(CCHH)	109.3083	0.286	3	109.3083	0.082	3	109.5214	0.279	283	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]2Ru)(CH3)(CHH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]2Ru)(CH3)(CHH)	H(CCHH)	109.4703	0.023	3	109.4703	0.001	3	109.5214	0.279	283	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]2Zr)(CH3)(CHH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]2Zr)(CH3)(CHH)	H(CCHH)	109.4675	0.046	11	109.4675	0.002	11	109.5214	0.279	283	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]N[5]C)(CH3)(CHH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]N[5]C)(CH3)(CHH)	H(CCHH)	109.4810	0.037	3	109.4810	0.001	3	109.5214	0.279	283	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]N[5]H)(CH3)(CHH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]N[5]H)(CH3)(CHH)	H(CCHH)	109.4730	0.024	9	109.4730	0.001	9	109.5214	0.279	283	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]O[5]H)(CH3)(CCH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]O[5]H)(CH3)(CCH)	H(CCHH)	111.0130	2.949	6	111.0130	8.698	6	109.5214	0.279	283	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]O[5]H)(CH3)(CHH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]O[5]H)(CH3)(CHH)	H(CCHH)	109.4559	0.536	30	109.4559	0.287	30	109.5214	0.279	283	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]P[5]H)(CH3)(CHH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]P[5]H)(CH3)(CHH)	H(CCHH)	109.4533	0.049	3	109.4533	0.002	3	109.5214	0.279	283	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]N[5,5a]C[5]H)(CH3)(CHH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]N[5,5a]C[5]H)(CH3)(CHH)	H(CCHH)	109.4548	0.034	10	109.4548	0.001	10	109.5214	0.279	283	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(H)3	C(C[5]N[5,6]C[5]H)(CH3)(CHH)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]N[5,6]C[5]H)(CH3)(CHH)	H(CCHH)	109.4627	0.036	6	109.4627	0.001	6	109.5214	0.279	283	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:N-3:	C-4:	C(CC[5]N)(H)3	C(C[5]C[5]2Fe)(CH3)(NHN)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[5]2Fe)(CH3)(NHN)	H(CCHH)	109.4817	0.068	3	109.4817	0.005	3	109.4817	0.005	3	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[6,6]-4:C-4:C-3:	C-4:	C(CC[6,6]C)(H)3	C(C[6,6]C[3x6]C[6,6]H)(CH3)(CHH)	H(CCHH)	C(CC[6,6]C)(H)3	C(C[6,6]C[3x6]C[6,6]H)(CH3)(CHH)	H(CCHH)	109.4725	1.290	6	109.4725	1.663	6	109.4725	1.663	6	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[3,6]C[6]H)(CH3)(CHH)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[3,6]C[6]H)(CH3)(CHH)	H(CCHH)	109.4683	0.057	3	109.4683	0.003	3	109.6928	1.146	455	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[5,6]C[6]H)(CH3)(CCH)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[5,6]C[6]H)(CH3)(CCH)	H(CCHH)	109.4820	0.035	2	109.4820	0.001	2	109.6928	1.146	455	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[5,6]C[6]H)(CH3)(CHH)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[5,6]C[6]H)(CH3)(CHH)	H(CCHH)	109.4585	0.040	14	109.4585	0.002	14	109.6928	1.146	455	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[5,6]C[6]O)(CH3)(CHH)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[5,6]C[6]O)(CH3)(CHH)	H(CCHH)	109.4280	0.016	3	109.4280	0.000	3	109.6928	1.146	455	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[5a,6]C[6]H)(CH3)(CHH)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[5a,6]C[6]H)(CH3)(CHH)	H(CCHH)	109.4350	0.041	2	109.4350	0.002	2	109.6928	1.146	455	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(CCHH)	109.4695	0.037	34	109.4695	0.001	34	109.6928	1.146	455	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6,6]O[6]H)(CH3)(CCH)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6,6]O[6]H)(CH3)(CCH)	H(CCHH)	109.5117	0.030	3	109.5117	0.001	3	109.6928	1.146	455	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6,6]O[6]H)(CH3)(CHH)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6,6]O[6]H)(CH3)(CHH)	H(CCHH)	109.4737	0.013	3	109.4737	0.000	3	109.6928	1.146	455	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6,6a]C[5,6]H)(CH3)(CHH)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6,6a]C[5,6]H)(CH3)(CHH)	H(CCHH)	109.4575	0.006	2	109.4575	0.000	2	109.6928	1.146	455	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]2H)(CH3)(CCC)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]2H)(CH3)(CCC)	H(CCHH)	109.4731	0.029	7	109.4731	0.001	7	109.6928	1.146	455	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]2H)(CH3)(CCH)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]2H)(CH3)(CCH)	H(CCHH)	109.4504	0.026	5	109.4504	0.001	5	109.6928	1.146	455	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]2H)(CH3)(CHH)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]2H)(CH3)(CHH)	H(CCHH)	109.7137	1.005	328	109.7137	1.010	328	109.6928	1.146	455	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]2N)(CH3)(CHH)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]2N)(CH3)(CHH)	H(CCHH)	113.8493	6.485	3	113.8493	42.062	3	109.6928	1.146	455	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]2O)(CH3)(CHH)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]2O)(CH3)(CHH)	H(CCHH)	109.4698	0.024	5	109.4698	0.001	5	109.6928	1.146	455	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]N[6]H)(CH3)(CCH)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]N[6]H)(CH3)(CCH)	H(CCHH)	109.5016	0.042	5	109.5016	0.002	5	109.6928	1.146	455	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]N[6]H)(CH3)(CHH)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]N[6]H)(CH3)(CHH)	H(CCHH)	109.8962	1.495	20	109.8962	2.234	20	109.6928	1.146	455	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]O[6]H)(CH3)(CCH)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]O[6]H)(CH3)(CCH)	H(CCHH)	109.4724	0.043	8	109.4724	0.002	8	109.6928	1.146	455	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]O[6]H)(CH3)(CHH)	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]O[6]H)(CH3)(CHH)	H(CCHH)	109.4596	0.869	8	109.4596	0.756	8	109.6928	1.146	455	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:N-3:	C-4:	C(CC[6]N)(H)3	C(C[6]C[5,6]C[6]H)(CH3)(NHO)	H(CCHH)	C(CC[6]N)(H)3	C(C[6]C[5,6]C[6]H)(CH3)(NHO)	H(CCHH)	109.5033	0.040	3	109.5033	0.002	3	109.5033	0.002	3	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	N-4:C-4:C-3:	C-4:	C(CCN)(H)3	C(NC[6a]Li2)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NC[6a]Li2)(CH3)(CCH)	H(CCHH)	110.7092	1.966	6	110.7092	3.867	6	110.2952	2.814	9	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	N-4:C-4:C-3:	C-4:	C(CCN)(H)3	C(NNiCH)(CH3)(CCH)	H(CCHH)	C(CCN)(H)3	C(NNiCH)(CH3)(CCH)	H(CCHH)	109.4673	0.212	3	109.4673	0.045	3	110.2952	2.814	9	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	O-4:C-4:C-3:	C-4:	C(CCO)(H)3	C(OCo2Li)(CH3)(CCH)	H(CCHH)	C(CCO)(H)3	C(OCo2Li)(CH3)(CCH)	H(CCHH)	109.4427	0.036	3	109.4427	0.001	3	109.4716	0.001	19	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	O-4:C-4:C-3:	C-4:	C(CCO)(H)3	C(OFe2Li)(CH3)(CCH)	H(CCHH)	C(CCO)(H)3	C(OFe2Li)(CH3)(CCH)	H(CCHH)	109.4693	0.015	3	109.4693	0.000	3	109.4716	0.001	19	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	O-4:C-4:C-3:	C-4:	C(CCO)(H)3	C(OLi3)(CH3)(CCC)	H(CCHH)	C(CCO)(H)3	C(OLi3)(CH3)(CCC)	H(CCHH)	109.4736	0.038	8	109.4736	0.001	8	109.4716	0.001	19	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	O-4:C-4:C-3:	C-4:	C(CCO)(H)3	C(OLiMg2)(CH3)(CCH)	H(CCHH)	C(CCO)(H)3	C(OLiMg2)(CH3)(CCH)	H(CCHH)	109.4983	0.048	3	109.4983	0.002	3	109.4716	0.001	19	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	O-4:C-4:C-3:	C-4:	C(CCO)(H)3	C(OLiNi2)(CH3)(CCH)	H(CCHH)	C(CCO)(H)3	C(OLiNi2)(CH3)(CCH)	H(CCHH)	109.4700	0.004	2	109.4700	0.000	2	109.4716	0.001	19	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	P-4:C-4:C-3:	C-4:	C(CCP)(H)3	C(PC[6a]2Ru)(CH3)(CCC)	H(CCHH)	C(CCP)(H)3	C(PC[6a]2Ru)(CH3)(CCC)	H(CCHH)	109.4923	0.049	3	109.4923	0.002	3	109.4800	0.002	5	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	P-4:C-4:C-3:	C-4:	C(CCP)(H)3	C(PC[6a]2Ru)(CH3)(CHP)	H(CCHH)	C(CCP)(H)3	C(PC[6a]2Ru)(CH3)(CHP)	H(CCHH)	109.4615	0.033	2	109.4615	0.001	2	109.4800	0.002	5	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	P[5]-4:C-4:C-3:	C-4:	C(CP[5]C)(H)3	C(P[5]C[5]2Au)(CH3)(CCH)	H(CCHH)	C(CP[5]C)(H)3	C(P[5]C[5]2Au)(CH3)(CCH)	H(CCHH)	109.4733	0.040	3	109.4733	0.002	3	109.4733	0.002	3	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	Si-4:C-4:C-3:	C-4:	C(CSiC)(H)3	C(SiC3)(CH3)(CBC)	H(CCHH)	C(CSiC)(H)3	C(SiC3)(CH3)(CBC)	H(CCHH)	109.4641	0.025	11	109.4641	0.001	11	109.4666	0.001	25	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	Si-4:C-4:C-3:	C-4:	C(CSiC)(H)3	C(SiC3)(CH3)(CCC)	H(CCHH)	C(CSiC)(H)3	C(SiC3)(CH3)(CCC)	H(CCHH)	109.4583	0.035	6	109.4583	0.001	6	109.4666	0.001	25	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	Si-4:C-4:C-3:	C-4:	C(CSiC)(H)3	C(SiC3)(CH3)(CCH)	H(CCHH)	C(CSiC)(H)3	C(SiC3)(CH3)(CCH)	H(CCHH)	109.4777	0.028	6	109.4777	0.001	6	109.4666	0.001	25	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:3:	4:	C-3:H-1:H-1:H-1:	Si-4:C-4:C-3:	C-4:	C(CSiC)(H)3	C(SiC[6a]CC)(CH3)(CCH)	H(CCHH)	C(CSiC)(H)3	C(SiC[6a]CC)(CH3)(CCH)	H(CCHH)	109.4720	0.004	2	109.4720	0.000	2	109.4666	0.001	25	109.6116	0.803	3911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-4:	C-4:	C(CCC)(H)3	C(CAlHH)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CAlHH)(CH3)2	H(CCHH)	109.4643	0.061	6	109.4643	0.004	6	109.7693	2.822	114	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-4:	C-4:	C(CCC)(H)3	C(CCCN)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CCCN)(CH3)2	H(CCHH)	109.3447	0.157	6	109.3447	0.025	6	109.7693	2.822	114	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-4:	C-4:	C(CCC)(H)3	C(CCHH)(CH3)2	H(CCHH)	C(CCC)(H)3	C(CCHH)(CH3)2	H(CCHH)	110.5050	3.233	25	110.5050	10.454	25	109.7693	2.822	114	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-4:	C-4:	C(CCC)(H)3	C(CCHH)(CHHO)(CH3)	H(CCHH)	C(CCC)(H)3	C(CCHH)(CHHO)(CH3)	H(CCHH)	109.4700	0.029	3	109.4700	0.001	3	109.7693	2.822	114	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-4:	C-4:	C(CCC)(H)3	C(CC[6a]HH)(CCHN)(CH3)	H(CCHH)	C(CCC)(H)3	C(CC[6a]HH)(CCHN)(CH3)	H(CCHH)	109.5373	0.073	3	109.5373	0.005	3	109.7693	2.822	114	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-4:	C-4:	C(CCC)(H)3	C(CH3)3	H(CCHH)	C(CCC)(H)3	C(CH3)3	H(CCHH)	109.5088	0.202	60	109.5088	0.041	60	109.7693	2.822	114	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-4:	C-4:	C(CCC)(H)3	C(CSeHH)2(CH3)	H(CCHH)	C(CCC)(H)3	C(CSeHH)2(CH3)	H(CCHH)	111.6047	4.183	3	111.6047	17.495	3	109.7693	2.822	114	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-4:	C-4:	C(CCC)(H)3	C(CZnHH)2(CH3)	H(CCHH)	C(CCC)(H)3	C(CZnHH)2(CH3)	H(CCHH)	109.4746	0.031	5	109.4746	0.001	5	109.7693	2.822	114	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-4:	C-4:	C(CCC)(H)3	C(CZrOO)(CCHH)(CH3)	H(CCHH)	C(CCC)(H)3	C(CZrOO)(CCHH)(CH3)	H(CCHH)	109.4940	0.070	3	109.4940	0.005	3	109.7693	2.822	114	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-4:	C-4:	C(CCN)(H)3	C(CCHH)(CH3)(NH3)	H(CCHH)	C(CCN)(H)3	C(CCHH)(CH3)(NH3)	H(CCHH)	109.4597	0.046	3	109.4597	0.002	3	109.5112	0.004	6	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	C-4:C-4:N-4:	C-4:	C(CCN)(H)3	C(CHHN)(CH3)(NH3)	H(CCHH)	C(CCN)(H)3	C(CHHN)(CH3)(NH3)	H(CCHH)	109.5627	0.024	3	109.5627	0.001	3	109.5112	0.004	6	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	C[4]-4:C-4:C-4:	C-4:	C(CC[4]C)(H)3	C(C[4]C[4]2H)(CCHH)(CH3)	H(CCHH)	C(CC[4]C)(H)3	C(C[4]C[4]2H)(CCHH)(CH3)	H(CCHH)	109.4930	0.020	2	109.4930	0.000	2	109.4930	0.000	2	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)	H(CCHH)	109.1947	0.162	3	109.1947	0.026	3	109.3998	0.020	14	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]2U)(CH3)2	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]2U)(CH3)2	H(CCHH)	109.4784	0.076	5	109.4784	0.006	5	109.3998	0.020	14	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-4:	C-4:	C(CC[5]C)(H)3	C(C[5]C[5]P[5]H)(CH3)2	H(CCHH)	C(CC[5]C)(H)3	C(C[5]C[5]P[5]H)(CH3)2	H(CCHH)	109.4368	0.052	6	109.4368	0.003	6	109.3998	0.020	14	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-4:	C-4:	C(CC[6]C)(H)3	C(C[6]C[6]2H)(CH3)2	H(CCHH)	C(CC[6]C)(H)3	C(C[6]C[6]2H)(CH3)2	H(CCHH)	109.4576	0.041	14	109.4576	0.002	14	109.4576	0.002	14	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	N-4:C-4:C-4:	C-4:	C(CCN)(H)3	C(NCHH)(CH3)2	H(CCHH)	C(CCN)(H)3	C(NCHH)(CH3)2	H(CCHH)	109.4148	2.127	11	109.4148	4.525	11	110.0943	7.670	28	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	N-4:C-4:C-4:	C-4:	C(CCN)(H)3	C(NFeOO)(CH3)2	H(CCHH)	C(CCN)(H)3	C(NFeOO)(CH3)2	H(CCHH)	110.5339	3.097	17	110.5339	9.593	17	110.0943	7.670	28	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	P-4:C-4:C-4:	C-4:	C(CCP)(H)3	C(PCCW)(CH3)2	H(CCHH)	C(CCP)(H)3	C(PCCW)(CH3)2	H(CCHH)	109.4745	0.092	10	109.4745	0.008	10	109.4631	0.007	64	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	P-4:C-4:C-4:	C-4:	C(CCP)(H)3	C(PC[6a]3)(CH3)2	H(CCHH)	C(CCP)(H)3	C(PC[6a]3)(CH3)2	H(CCHH)	109.4789	0.036	9	109.4789	0.001	9	109.4631	0.007	64	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	P-4:C-4:C-4:	C-4:	C(CCP)(H)3	C(PFeCC)(CH3)2	H(CCHH)	C(CCP)(H)3	C(PFeCC)(CH3)2	H(CCHH)	109.5015	0.045	4	109.5015	0.002	4	109.4631	0.007	64	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	P-4:C-4:C-4:	C-4:	C(CCP)(H)3	C(PMoCC)(CH3)2	H(CCHH)	C(CCP)(H)3	C(PMoCC)(CH3)2	H(CCHH)	109.4530	0.050	6	109.4530	0.002	6	109.4631	0.007	64	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	P-4:C-4:C-4:	C-4:	C(CCP)(H)3	C(POsCC)(CH3)2	H(CCHH)	C(CCP)(H)3	C(POsCC)(CH3)2	H(CCHH)	109.4412	0.060	11	109.4412	0.004	11	109.4631	0.007	64	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	P-4:C-4:C-4:	C-4:	C(CCP)(H)3	C(PPdCC)(CH3)2	H(CCHH)	C(CCP)(H)3	C(PPdCC)(CH3)2	H(CCHH)	109.4576	0.038	5	109.4576	0.001	5	109.4631	0.007	64	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	P-4:C-4:C-4:	C-4:	C(CCP)(H)3	C(PPtCC)(CH3)2	H(CCHH)	C(CCP)(H)3	C(PPtCC)(CH3)2	H(CCHH)	109.4589	0.119	19	109.4589	0.014	19	109.4631	0.007	64	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	P-4:P-4:C-4:	C-4:	C(CPP)(H)3	C(PC[6]2Pd)(PC[6]3)(CH3)	H(CCHH)	C(CPP)(H)3	C(PC[6]2Pd)(PC[6]3)(CH3)	H(CCHH)	109.4750	0.025	7	109.4750	0.001	7	109.4750	0.001	7	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	Si-4:C-4:C-4:	C-4:	C(CSiC)(H)3	C(SiC3)(CH3)2	H(CCHH)	C(CSiC)(H)3	C(SiC3)(CH3)2	H(CCHH)	109.5300	0.049	5	109.5300	0.002	5	108.9637	7.237	22	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	Si-4:C-4:C-4:	C-4:	C(CSiC)(H)3	C(SiCCO)(CH3)2	H(CCHH)	C(CSiC)(H)3	C(SiCCO)(CH3)2	H(CCHH)	108.5173	3.652	12	108.5173	13.336	12	108.9637	7.237	22	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	4:4:4:	4:	C-3:H-1:H-1:H-1:	Si-4:C-4:C-4:	C-4:	C(CSiC)(H)3	C(SiGe[3,6]CC)(CH3)2	H(CCHH)	C(CSiC)(H)3	C(SiGe[3,6]CC)(CH3)2	H(CCHH)	109.4688	0.054	5	109.4688	0.003	5	108.9637	7.237	22	109.6146	2.592	271	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	5:3:4:	4:	C-3:H-1:H-1:H-1:	C[5]-5:N-3:C-4:	C-4:	C(CC[5]N)(H)3	C(C[5]C[6a]C[5]2Os)(NOsH)(CH3)	H(CCHH)	C(CC[5]N)(H)3	C(C[5]C[6a]C[5]2Os)(NOsH)(CH3)	H(CCHH)	109.4723	0.060	3	109.4723	0.004	3	109.4723	0.004	3	109.4723	0.004	3	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	5:4:1:	4:	C-3:H-1:H-1:H-1:	C-5:C-4:O-1:	C-4:	C(CCO)(H)3	C(CRu3C)(CH3)(O)	H(CCHH)	C(CCO)(H)3	C(CRu3C)(CH3)(O)	H(CCHH)	109.4867	0.031	3	109.4867	0.001	3	109.4867	0.001	3	109.4867	0.001	3	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	5:4:3:	4:	C-3:H-1:H-1:H-1:	C-5:C-4:C-3:	C-4:	C(CCC)(H)3	C(CCo2RuC)(CH3)(CHH)	H(CCHH)	C(CCC)(H)3	C(CCo2RuC)(CH3)(CHH)	H(CCHH)	109.4775	0.047	4	109.4775	0.002	4	109.4775	0.002	4	109.4775	0.002	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:1:1:1:	5:4:4:	4:	C-3:H-1:H-1:H-1:	C-5:C-4:C-4:	C-4:	C(CCC)(H)3	C(CThHHN)(CThOO)(CH3)	H(CCHH)	C(CCC)(H)3	C(CThHHN)(CThOO)(CH3)	H(CCHH)	109.4520	0.065	3	109.4520	0.004	3	109.4520	0.004	3	109.4520	0.004	3	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	2:4:1:	4:	C-3:C-2:H-1:H-1:	N-2:C-4:O-1:	C-4:	C(CNO)(CN)(H)2	C(NC[6a])(CCHH)(O)	H(CCCH)	C(CNO)(CN)(H)2	C(NC[6a])(CCHH)(O)	H(CCCH)	109.4605	4.126	2	109.4605	17.024	2	109.4605	17.024	2	109.2539	2.292	48	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	2:4:1:	4:	C-3:N-2:H-1:H-1:	N-2:C-4:O-1:	C-4:	C(CNO)(NC)(H)2	C(NC[5a])(CHHN)(O)	H(CCHN)	C(CNO)(NC)(H)2	C(NC[5a])(CHHN)(O)	H(CCHN)	107.2060	0.540	2	107.2060	0.292	2	107.2060	0.292	2	109.2539	2.292	48	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	2:4:1:	4:	C-3:N-2:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(NN)(H)2	C(OC[6])(CHHN)(O)	H(CCHN)	C(COO)(NN)(H)2	C(OC[6])(CHHN)(O)	H(CCHN)	109.2168	0.122	6	109.2168	0.015	6	109.2168	0.015	6	109.2539	2.292	48	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	2:4:1:	4:	C-3:O-2:H-1:H-1:	O-2:C-4:H-1:	C-4:	C(CHO)(OC)(H)2	C(OC[4])(CHHO)(H)	H(CCHO)	C(CHO)(OC)(H)2	C(OC[4])(CHHO)(H)	H(CCHO)	113.4945	3.628	2	113.4945	13.164	2	110.4772	8.146	8	109.2539	2.292	48	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	2:4:1:	4:	C-3:O-2:H-1:H-1:	O-2:C-4:H-1:	C-4:	C(CHO)(OC)(H)2	C(OC[6a])(CHHO)(H)	H(CCHO)	C(CHO)(OC)(H)2	C(OC[6a])(CHHO)(H)	H(CCHO)	109.4715	1.979	6	109.4715	3.916	6	110.4772	8.146	8	109.2539	2.292	48	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	2:4:1:	4:	C-3:O-2:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(OC)(H)2	C(OC[5])(CHHO)(O)	H(CCHO)	C(COO)(OC)(H)2	C(OC[5])(CHHO)(O)	H(CCHO)	109.0590	0.057	2	109.0590	0.003	2	109.0598	0.444	27	109.2539	2.292	48	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	2:4:1:	4:	C-3:O-2:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(OC)(H)2	C(OC[6])(CHHO)(O)	H(CCHO)	C(COO)(OC)(H)2	C(OC[6])(CHHO)(O)	H(CCHO)	109.0599	0.694	25	109.0599	0.481	25	109.0598	0.444	27	109.2539	2.292	48	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	2:4:1:	4:	C-3:S-2:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(SC)(H)2	C(OC[6])(CHHS)(O)	H(CCHS)	C(COO)(SC)(H)2	C(OC[6])(CHHS)(O)	H(CCHS)	108.7280	0.000	1	108.7280	0.000	1	109.0403	0.075	3	109.2539	2.292	48	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	2:4:1:	4:	C-3:S-2:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(SC)(H)2	C(OC[6a])(CHHS)(O)	H(CCHS)	C(COO)(SC)(H)2	C(OC[6a])(CHHS)(O)	H(CCHS)	109.1965	0.060	2	109.1965	0.004	2	109.0403	0.075	3	109.2539	2.292	48	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:2:4:	4:	C-3:O-2:H-1:H-1:	N[5a]-3:N-2:C-4:	C-4:	C(CN[5a]N)(OC)(H)2	C(N[5a]C[5a]2)(NC[6a])(CHHO)	H(CCHO)	C(CN[5a]N)(OC)(H)2	C(N[5a]C[5a]2)(NC[6a])(CHHO)	H(CCHO)	109.7410	0.035	2	109.7410	0.001	2	109.7410	0.001	2	109.7410	0.001	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:3:4:	4:	C-3:O-2:H-1:H-1:	C-3:N-3:C-4:	C-4:	C(CCN)(OH)(H)2	C(CC[6a]O)(NC[6a]O)(CHHO)	H(CCHO)	C(CCN)(OH)(H)2	C(CC[6a]O)(NC[6a]O)(CHHO)	H(CCHO)	109.5970	0.016	2	109.5970	0.000	2	109.5970	0.000	2	109.2004	0.193	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:3:4:	4:	C-3:O-2:H-1:H-1:	C[5a]-3:C-3:C-4:	C-4:	C(CC[5a]C)(OH)(H)2	C(C[5a]N[5a]O[5a])(CC[5a]H)(CHHO)	H(CCHO)	C(CC[5a]C)(OH)(H)2	C(C[5a]N[5a]O[5a])(CC[5a]H)(CHHO)	H(CCHO)	108.5445	0.432	2	108.5445	0.187	2	108.5445	0.187	2	109.2004	0.193	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:3:4:	4:	C-3:O-2:H-1:H-1:	C[6]-3:C-3:C-4:	C-4:	C(CC[6]C)(OH)(H)2	C(C[6]C[6]2)(CC[6a]H)(CHHO)	H(CCHO)	C(CC[6]C)(OH)(H)2	C(C[6]C[6]2)(CC[6a]H)(CHHO)	H(CCHO)	109.0345	0.012	2	109.0345	0.000	2	109.0345	0.000	2	109.2004	0.193	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:3:4:	4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(OC)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CHHO)	H(CCHO)	C(CC[6a]C)(OC)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CHHO)	H(CCHO)	109.7030	0.000	1	109.7030	0.000	1	109.3436	0.155	7	109.2004	0.193	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:3:4:	4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(OC)(H)2	C(C[6a]C[6a]2)(CC[6a]S)(CHHO)	H(CCHO)	C(CC[6a]C)(OC)(H)2	C(C[6a]C[6a]2)(CC[6a]S)(CHHO)	H(CCHO)	109.0505	0.016	2	109.0505	0.000	2	109.3436	0.155	7	109.2004	0.193	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:3:4:	4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(OC[6a])(H)2	C(C[6a]C[6a]2)(CC[6a]S)(CHHO)	H(CCHO)	C(CC[6a]C)(OC[6a])(H)2	C(C[6a]C[6a]2)(CC[6a]S)(CHHO)	H(CCHO)	109.7795	0.200	2	109.7795	0.040	2	109.3436	0.155	7	109.2004	0.193	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:3:4:	4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(OH)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CHHO)	H(CCHO)	C(CC[6a]C)(OH)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CHHO)	H(CCHO)	109.0210	0.011	2	109.0210	0.000	2	109.3436	0.155	7	109.2004	0.193	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:3:4:	4:	C-3:S-2:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(SC)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CHHS)	H(CCHS)	C(CC[6a]C)(SC)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CHHS)	H(CCHS)	109.0490	0.000	1	109.0490	0.000	1	109.0490	0.000	1	109.2004	0.193	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:C-2:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(CN)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	H(CCCH)	C(CC[5a]O)(CN)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	H(CCCH)	109.1543	0.011	3	109.1543	0.000	3	109.1543	0.000	3	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:C-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CN)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CN)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	109.7862	0.065	4	109.7862	0.004	4	109.7862	0.004	4	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:C-2:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(CN)(H)2	C(NC[5a]H)(CCHH)(O)	H(CCCH)	C(CNO)(CN)(H)2	C(NC[5a]H)(CCHH)(O)	H(CCCH)	109.3800	0.000	1	109.3800	0.000	1	109.9851	4.871	9	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:C-2:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(CN)(H)2	C(NC[6]H)(CCHH)(O)	H(CCCH)	C(CNO)(CN)(H)2	C(NC[6]H)(CCHH)(O)	H(CCCH)	109.3280	0.011	2	109.3280	0.000	2	109.9851	4.871	9	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:C-2:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(CN)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CNO)(CN)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	110.3050	2.725	6	110.3050	7.425	6	109.9851	4.871	9	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:C-2:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(CN)(H)2	C(N[6]C[6]2)(CCHH)(O)	H(CCCH)	C(CN[6]O)(CN)(H)2	C(N[6]C[6]2)(CCHH)(O)	H(CCCH)	109.3693	0.055	3	109.3693	0.003	3	109.3693	0.003	3	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:N-2:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(NN)(H)2	C(CC[5a]H)(CHHN)(H)	H(CCHN)	C(CCH)(NN)(H)2	C(CC[5a]H)(CHHN)(H)	H(CCHN)	109.2607	0.017	3	109.2607	0.000	3	109.0816	0.060	5	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:N-2:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(NN)(H)2	C(CC[6]H)(CHHN)(H)	H(CCHN)	C(CCH)(NN)(H)2	C(CC[6]H)(CHHN)(H)	H(CCHN)	108.8130	0.004	2	108.8130	0.000	2	109.0816	0.060	5	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:N-2:H-1:H-1:	C-3:C-4:I-1:	C-4:	C(CCI)(NN)(H)2	C(CC[6a]P)(CHHN)(I)	H(CCHN)	C(CCI)(NN)(H)2	C(CC[6a]P)(CHHN)(I)	H(CCHN)	109.3930	0.249	8	109.3930	0.062	8	109.3930	0.062	8	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:N-2:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(NN)(H)2	C(C[5]C[5,6]O[5])(CHHN)(H)	H(CCHN)	C(CC[5]H)(NN)(H)2	C(C[5]C[5,6]O[5])(CHHN)(H)	H(CCHN)	111.4330	3.922	2	111.4330	15.379	2	111.4330	15.379	2	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:N-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(NC[6a])(H)2	C(C[6a]C[6a]2)(CHHN)(O)	H(CCHN)	C(CC[6a]O)(NC[6a])(H)2	C(C[6a]C[6a]2)(CHHN)(O)	H(CCHN)	109.5240	0.000	1	109.5240	0.000	1	109.0657	0.230	21	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:N-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(NN)(H)2	C(C[6a]C[5,6a]C[6a])(CHHN)(O)	H(CCHN)	C(CC[6a]O)(NN)(H)2	C(C[6a]C[5,6a]C[6a])(CHHN)(O)	H(CCHN)	108.8715	0.006	2	108.8715	0.000	2	109.0657	0.230	21	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:N-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(NN)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	H(CCHN)	C(CC[6a]O)(NN)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	H(CCHN)	109.0618	0.504	18	109.0618	0.254	18	109.0657	0.230	21	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:N-2:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(NC)(H)2	C(NC[5a]H)(CHHN)(O)	H(CCHN)	C(CNO)(NC)(H)2	C(NC[5a]H)(CHHN)(O)	H(CCHN)	109.0138	0.720	6	109.0138	0.518	6	109.1592	0.283	15	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:N-2:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(NC)(H)2	C(NC[6a]H)(CHHN)(O)	H(CCHN)	C(CNO)(NC)(H)2	C(NC[6a]H)(CHHN)(O)	H(CCHN)	109.0840	0.351	6	109.0840	0.123	6	109.1592	0.283	15	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:N-2:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(NN)(H)2	C(NC[6a]C)(CHHN)(O)	H(CCHN)	C(CNO)(NN)(H)2	C(NC[6a]C)(CHHN)(O)	H(CCHN)	109.6003	0.078	3	109.6003	0.006	3	109.1592	0.283	15	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:N-2:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(NC)(H)2	C(N[5]C[5]2)(CHHN)(O)	H(CCHN)	C(CN[5]O)(NC)(H)2	C(N[5]C[5]2)(CHHN)(O)	H(CCHN)	109.8075	0.037	2	109.8075	0.001	2	109.8075	0.001	2	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:N-2:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(NN)(H)2	C(N[6]C[6]2)(CHHN)(O)	H(CCHN)	C(CN[6]O)(NN)(H)2	C(N[6]C[6]2)(CHHN)(O)	H(CCHN)	109.2235	0.026	2	109.2235	0.001	2	109.2235	0.001	2	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(OC)(H)2	C(CC[3]H)(CHHO)(H)	H(CCHO)	C(CCH)(OC)(H)2	C(CC[3]H)(CHHO)(H)	H(CCHO)	109.6185	1.096	4	109.6185	1.202	4	109.3346	0.411	45	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(OC)(H)2	C(CC[5]H)(CHHO)(H)	H(CCHO)	C(CCH)(OC)(H)2	C(CC[5]H)(CHHO)(H)	H(CCHO)	110.4240	0.048	2	110.4240	0.002	2	109.3346	0.411	45	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(OC)(H)2	C(CC[6]C)(CHHO)(H)	H(CCHO)	C(CCH)(OC)(H)2	C(CC[6]C)(CHHO)(H)	H(CCHO)	110.0265	0.042	2	110.0265	0.002	2	109.3346	0.411	45	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(OC)(H)2	C(CC[6a]C)(CHHO)(H)	H(CCHO)	C(CCH)(OC)(H)2	C(CC[6a]C)(CHHO)(H)	H(CCHO)	109.4732	0.425	6	109.4732	0.181	6	109.3346	0.411	45	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(OC)(H)2	C(CC[6a]C[6])(CHHO)(H)	H(CCHO)	C(CCH)(OC)(H)2	C(CC[6a]C[6])(CHHO)(H)	H(CCHO)	108.9510	0.000	1	108.9510	0.000	1	109.3346	0.411	45	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(OC)(H)2	C(CC[6a]H)(CHHO)(H)	H(CCHO)	C(CCH)(OC)(H)2	C(CC[6a]H)(CHHO)(H)	H(CCHO)	109.3981	0.378	10	109.3981	0.143	10	109.3346	0.411	45	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(OH)(H)2	C(CC[3]H)(CHHO)(H)	H(CCHO)	C(CCH)(OH)(H)2	C(CC[3]H)(CHHO)(H)	H(CCHO)	109.7175	0.028	2	109.7175	0.001	2	109.3346	0.411	45	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(OH)(H)2	C(CC[5]C)(CHHO)(H)	H(CCHO)	C(CCH)(OH)(H)2	C(CC[5]C)(CHHO)(H)	H(CCHO)	108.8565	0.011	2	108.8565	0.000	2	109.3346	0.411	45	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(OH)(H)2	C(CC[6]C)(CHHO)(H)	H(CCHO)	C(CCH)(OH)(H)2	C(CC[6]C)(CHHO)(H)	H(CCHO)	109.0735	0.057	2	109.0735	0.003	2	109.3346	0.411	45	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(OH)(H)2	C(CC[6]H)(CHHO)(H)	H(CCHO)	C(CCH)(OH)(H)2	C(CC[6]H)(CHHO)(H)	H(CCHO)	109.0225	0.865	2	109.0225	0.748	2	109.3346	0.411	45	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(OH)(H)2	C(CC[6a]C)(CHHO)(H)	H(CCHO)	C(CCH)(OH)(H)2	C(CC[6a]C)(CHHO)(H)	H(CCHO)	108.7067	0.402	4	108.7067	0.161	4	109.3346	0.411	45	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(OH)(H)2	C(CC[6a]C[5])(CHHO)(H)	H(CCHO)	C(CCH)(OH)(H)2	C(CC[6a]C[5])(CHHO)(H)	H(CCHO)	109.5680	0.283	4	109.5680	0.080	4	109.3346	0.411	45	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(OH)(H)2	C(CC[6a]H)(CHHO)(H)	H(CCHO)	C(CCH)(OH)(H)2	C(CC[6a]H)(CHHO)(H)	H(CCHO)	109.3075	0.046	2	109.3075	0.002	2	109.3346	0.411	45	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(OH)(H)2	C(CN[5]H)(CHHO)(H)	H(CCHO)	C(CCH)(OH)(H)2	C(CN[5]H)(CHHO)(H)	H(CCHO)	107.9275	0.015	2	107.9275	0.000	2	109.3346	0.411	45	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C-3:C-4:I-1:	C-4:	C(CCI)(OC)(H)2	C(CC[6a]I)(CHHO)(I)	H(CCHO)	C(CCI)(OC)(H)2	C(CC[6a]I)(CHHO)(I)	H(CCHO)	109.9805	0.073	2	109.9805	0.005	2	109.9805	0.005	2	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CCO)(OC)(H)2	C(CC[5]2)(CHHO)(O)	H(CCHO)	C(CCO)(OC)(H)2	C(CC[5]2)(CHHO)(O)	H(CCHO)	109.0430	0.050	4	109.0430	0.002	4	109.0430	0.002	4	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C[4]-3:C-4:H-1:	C-4:	C(CC[4]H)(OC)(H)2	C(C[4]C[4]2)(CHHO)(H)	H(CCHO)	C(CC[4]H)(OC)(H)2	C(C[4]C[4]2)(CHHO)(H)	H(CCHO)	109.4953	0.193	6	109.4953	0.037	6	109.4953	0.037	6	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(OC)(H)2	C(C[5]C[5]O[5])(CHHO)(H)	H(CCHO)	C(CC[5]H)(OC)(H)2	C(C[5]C[5]O[5])(CHHO)(H)	H(CCHO)	109.8268	0.302	4	109.8268	0.091	4	109.8268	0.091	4	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C[5]-3:C-4:I-1:	C-4:	C(CC[5]I)(OC)(H)2	C(C[5]C[5]O[5])(CHHO)(I)	H(CCHO)	C(CC[5]I)(OC)(H)2	C(C[5]C[5]O[5])(CHHO)(I)	H(CCHO)	109.3180	0.034	2	109.3180	0.001	2	109.3180	0.001	2	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C[5]-3:C-4:O-1:	C-4:	C(CC[5]O)(OC[6a])(H)2	C(C[5]C[5]2)(CHHO)(O)	H(CCHO)	C(CC[5]O)(OC[6a])(H)2	C(C[5]C[5]2)(CHHO)(O)	H(CCHO)	108.8125	0.032	2	108.8125	0.001	2	108.8125	0.001	2	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C[5a]-3:C-4:H-1:	C-4:	C(CC[5a]H)(OC)(H)2	C(C[5a]C[5a,6a]O[5a])(CHHO)(H)	H(CCHO)	C(CC[5a]H)(OC)(H)2	C(C[5a]C[5a,6a]O[5a])(CHHO)(H)	H(CCHO)	108.9425	0.016	2	108.9425	0.000	2	108.9425	0.000	2	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(OC)(H)2	C(C[5a]C[5a]O[5a])(CHHO)(O)	H(CCHO)	C(CC[5a]O)(OC)(H)2	C(C[5a]C[5a]O[5a])(CHHO)(O)	H(CCHO)	109.7644	0.359	8	109.7644	0.129	8	109.5748	0.570	10	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(OH)(H)2	C(C[5a]C[5a]N[5a])(CHHO)(O)	H(CCHO)	C(CC[5a]O)(OH)(H)2	C(C[5a]C[5a]N[5a])(CHHO)(O)	H(CCHO)	108.8165	1.671	2	108.8165	2.792	2	109.5748	0.570	10	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(CC[6]H)(OC[6])(H)2	C(C[6]C[6,6]C[6])(CHHO)(H)	H(CCHO)	C(CC[6]H)(OC[6])(H)2	C(C[6]C[6,6]C[6])(CHHO)(H)	H(CCHO)	109.4792	1.175	120	109.4792	1.381	120	109.4937	1.343	124	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(CC[6]H)(OH)(H)2	C(C[6]C[6]2)(CHHO)(H)	H(CCHO)	C(CC[6]H)(OH)(H)2	C(C[6]C[6]2)(CHHO)(H)	H(CCHO)	109.9275	0.160	4	109.9275	0.026	4	109.4937	1.343	124	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C[6]-3:C-4:O-1:	C-4:	C(CC[6]O)(OH)(H)2	C(C[6]C[6]2)(CHHO)(O)	H(CCHO)	C(CC[6]O)(OH)(H)2	C(C[6]C[6]2)(CHHO)(O)	H(CCHO)	109.9420	0.018	2	109.9420	0.000	2	109.9420	0.000	2	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(OC)(H)2	C(C[6a]C[6a]2)(CHHO)(O)	H(CCHO)	C(CC[6a]O)(OC)(H)2	C(C[6a]C[6a]2)(CHHO)(O)	H(CCHO)	109.5369	0.440	96	109.5369	0.194	96	109.5312	0.211	130	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(OC[5a])(H)2	C(C[6a]C[6a]2)(CHHO)(O)	H(CCHO)	C(CC[6a]O)(OC[5a])(H)2	C(C[6a]C[6a]2)(CHHO)(O)	H(CCHO)	109.2558	0.186	4	109.2558	0.035	4	109.5312	0.211	130	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(OC[6a])(H)2	C(C[6a]C[6a]2)(CHHO)(O)	H(CCHO)	C(CC[6a]O)(OC[6a])(H)2	C(C[6a]C[6a]2)(CHHO)(O)	H(CCHO)	109.5255	0.613	20	109.5255	0.376	20	109.5312	0.211	130	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(OH)(H)2	C(C[6a]C[6a]2)(CHHO)(O)	H(CCHO)	C(CC[6a]O)(OH)(H)2	C(C[6a]C[6a]2)(CHHO)(O)	H(CCHO)	109.4575	0.202	6	109.4575	0.041	6	109.5312	0.211	130	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(ON)(H)2	C(C[6a]C[6a]2)(CHHO)(O)	H(CCHO)	C(CC[6a]O)(ON)(H)2	C(C[6a]C[6a]2)(CHHO)(O)	H(CCHO)	109.3735	0.036	2	109.3735	0.001	2	109.5312	0.211	130	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(ON[5])(H)2	C(C[6a]C[6a]2)(CHHO)(O)	H(CCHO)	C(CC[6a]O)(ON[5])(H)2	C(C[6a]C[6a]2)(CHHO)(O)	H(CCHO)	110.2490	0.031	2	110.2490	0.001	2	109.5312	0.211	130	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	N-3:C-4:H-1:	C-4:	C(CHN)(OH)(H)2	C(NC[6a]C)(CHHO)(H)	H(CCHO)	C(CHN)(OH)(H)2	C(NC[6a]C)(CHHO)(H)	H(CCHO)	109.0895	0.062	2	109.0895	0.004	2	109.0895	0.004	2	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(OC)(H)2	C(NC[5a]H)(CHHO)(O)	H(CCHO)	C(CNO)(OC)(H)2	C(NC[5a]H)(CHHO)(O)	H(CCHO)	109.1845	0.059	2	109.1845	0.003	2	108.9834	0.745	49	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(OC)(H)2	C(NC[6]H)(CHHO)(O)	H(CCHO)	C(CNO)(OC)(H)2	C(NC[6]H)(CHHO)(O)	H(CCHO)	108.7450	0.579	3	108.7450	0.336	3	108.9834	0.745	49	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(OC)(H)2	C(NC[6a]C)(CHHO)(O)	H(CCHO)	C(CNO)(OC)(H)2	C(NC[6a]C)(CHHO)(O)	H(CCHO)	109.2401	0.462	14	109.2401	0.214	14	108.9834	0.745	49	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(OC)(H)2	C(NC[6a]H)(CHHO)(O)	H(CCHO)	C(CNO)(OC)(H)2	C(NC[6a]H)(CHHO)(O)	H(CCHO)	109.1707	0.439	24	109.1707	0.193	24	108.9834	0.745	49	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(OH)(H)2	C(NC[6a]H)(CHHO)(O)	H(CCHO)	C(CNO)(OH)(H)2	C(NC[6a]H)(CHHO)(O)	H(CCHO)	106.6573	1.005	4	106.6573	1.010	4	108.9834	0.745	49	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(ON)(H)2	C(NC[5]H)(CHHO)(O)	H(CCHO)	C(CNO)(ON)(H)2	C(NC[5]H)(CHHO)(O)	H(CCHO)	109.7480	0.020	2	109.7480	0.000	2	108.9834	0.745	49	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(OC[5a])(H)2	C(N[5]C[5]2)(CHHO)(O)	H(CCHO)	C(CN[5]O)(OC[5a])(H)2	C(N[5]C[5]2)(CHHO)(O)	H(CCHO)	109.9575	0.030	2	109.9575	0.001	2	109.7470	0.692	7	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(OC[6a])(H)2	C(N[5]C[5]2)(CHHO)(O)	H(CCHO)	C(CN[5]O)(OC[6a])(H)2	C(N[5]C[5]2)(CHHO)(O)	H(CCHO)	110.0927	0.333	4	110.0927	0.111	4	109.7470	0.692	7	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(OC[6a])(H)2	C(N[5]C[5]N[5])(CHHO)(O)	H(CCHO)	C(CN[5]O)(OC[6a])(H)2	C(N[5]C[5]N[5])(CHHO)(O)	H(CCHO)	107.9430	0.000	1	107.9430	0.000	1	109.7470	0.692	7	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CN[5a]O)(OC[6a])(H)2	C(N[5a]C[5a]N[5a])(CHHO)(O)	H(CCHO)	C(CN[5a]O)(OC[6a])(H)2	C(N[5a]C[5a]N[5a])(CHHO)(O)	H(CCHO)	109.3315	0.005	2	109.3315	0.000	2	109.3315	0.000	2	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(OC)(H)2	C(N[6]C[6]2)(CHHO)(O)	H(CCHO)	C(CN[6]O)(OC)(H)2	C(N[6]C[6]2)(CHHO)(O)	H(CCHO)	109.4795	0.011	2	109.4795	0.000	2	109.7302	0.169	24	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(OC[6a])(H)2	C(N[6]C[6]2)(CHHO)(O)	H(CCHO)	C(CN[6]O)(OC[6a])(H)2	C(N[6]C[6]2)(CHHO)(O)	H(CCHO)	109.9373	0.320	8	109.9373	0.103	8	109.7302	0.169	24	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:O-2:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(OH)(H)2	C(N[6]C[6]2)(CHHO)(O)	H(CCHO)	C(CN[6]O)(OH)(H)2	C(N[6]C[6]2)(CHHO)(O)	H(CCHO)	109.6477	0.447	14	109.6477	0.200	14	109.7302	0.169	24	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:S-2:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(SC)(H)2	C(CC[5a]H)(CHHS)(H)	H(CCHS)	C(CCH)(SC)(H)2	C(CC[5a]H)(CHHS)(H)	H(CCHS)	109.0965	0.011	2	109.0965	0.000	2	108.9188	0.043	4	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:S-2:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(SC)(H)2	C(CC[6a]H)(CHHS)(H)	H(CCHS)	C(CCH)(SC)(H)2	C(CC[6a]H)(CHHS)(H)	H(CCHS)	108.7410	0.040	2	108.7410	0.002	2	108.9188	0.043	4	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:S-2:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(SC[5a])(H)2	C(C[5a]C[5a]N[5a])(CHHS)(O)	H(CCHS)	C(CC[5a]O)(SC[5a])(H)2	C(C[5a]C[5a]N[5a])(CHHS)(O)	H(CCHS)	108.6700	0.000	1	108.6700	0.000	1	108.9095	0.014	8	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:S-2:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(SC[6a])(H)2	C(C[5a]C[5a]N[5a])(CHHS)(O)	H(CCHS)	C(CC[5a]O)(SC[6a])(H)2	C(C[5a]C[5a]N[5a])(CHHS)(O)	H(CCHS)	108.9234	0.078	5	108.9234	0.006	5	108.9095	0.014	8	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:S-2:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(SC[6a])(H)2	C(C[5a]C[5a]O[5a])(CHHS)(O)	H(CCHS)	C(CC[5a]O)(SC[6a])(H)2	C(C[5a]C[5a]O[5a])(CHHS)(O)	H(CCHS)	108.9945	0.021	2	108.9945	0.000	2	108.9095	0.014	8	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:S-2:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(CC[6]H)(SAs)(H)2	C(C[6]C[6]2)(CHHS)(H)	H(CCHS)	C(CC[6]H)(SAs)(H)2	C(C[6]C[6]2)(CHHS)(H)	H(CCHS)	108.5240	1.386	2	108.5240	1.921	2	108.5240	1.921	2	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:S-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(SC)(H)2	C(C[6a]C[6a]2)(CHHS)(O)	H(CCHS)	C(CC[6a]O)(SC)(H)2	C(C[6a]C[6a]2)(CHHS)(O)	H(CCHS)	109.1158	0.773	20	109.1158	0.598	20	109.3203	0.603	64	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:S-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(SC[5])(H)2	C(C[6a]C[6a]2)(CHHS)(O)	H(CCHS)	C(CC[6a]O)(SC[5])(H)2	C(C[6a]C[6a]2)(CHHS)(O)	H(CCHS)	108.5040	0.235	4	108.5040	0.055	4	109.3203	0.603	64	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:S-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(SC[5a])(H)2	C(C[6a]C[6a]2)(CHHS)(O)	H(CCHS)	C(CC[6a]O)(SC[5a])(H)2	C(C[6a]C[6a]2)(CHHS)(O)	H(CCHS)	109.5538	0.693	25	109.5538	0.480	25	109.3203	0.603	64	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:S-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(SC[6a])(H)2	C(C[6a]C[6a]2)(CHHS)(O)	H(CCHS)	C(CC[6a]O)(SC[6a])(H)2	C(C[6a]C[6a]2)(CHHS)(O)	H(CCHS)	109.4217	0.841	15	109.4217	0.708	15	109.3203	0.603	64	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:S-2:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(SC)(H)2	C(NC[4]H)(CHHS)(O)	H(CCHS)	C(CNO)(SC)(H)2	C(NC[4]H)(CHHS)(O)	H(CCHS)	108.7747	0.038	3	108.7747	0.001	3	109.4202	9.429	27	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:S-2:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(SC)(H)2	C(NC[5]H)(CHHS)(O)	H(CCHS)	C(CNO)(SC)(H)2	C(NC[5]H)(CHHS)(O)	H(CCHS)	108.7205	0.064	2	108.7205	0.004	2	109.4202	9.429	27	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:S-2:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(SC)(H)2	C(NC[5a]H)(CHHS)(O)	H(CCHS)	C(CNO)(SC)(H)2	C(NC[5a]H)(CHHS)(O)	H(CCHS)	114.3375	6.548	4	114.3375	42.873	4	109.4202	9.429	27	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:S-2:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(SC)(H)2	C(NC[6a]2)(CHHS)(O)	H(CCHS)	C(CNO)(SC)(H)2	C(NC[6a]2)(CHHS)(O)	H(CCHS)	108.4175	0.022	2	108.4175	0.000	2	109.4202	9.429	27	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:S-2:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(SC)(H)2	C(NC[6a]H)(CHHS)(O)	H(CCHS)	C(CNO)(SC)(H)2	C(NC[6a]H)(CHHS)(O)	H(CCHS)	108.4754	0.540	9	108.4754	0.291	9	109.4202	9.429	27	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:S-2:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(SHg)(H)2	C(NC[6a]H)(CHHS)(O)	H(CCHS)	C(CNO)(SHg)(H)2	C(NC[6a]H)(CHHS)(O)	H(CCHS)	108.2385	0.011	2	108.2385	0.000	2	109.4202	9.429	27	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:S-2:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(SNi)(H)2	C(NC[6a]Ni)(CHHS)(O)	H(CCHS)	C(CNO)(SNi)(H)2	C(NC[6a]Ni)(CHHS)(O)	H(CCHS)	108.7415	0.012	2	108.7415	0.000	2	109.4202	9.429	27	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:S-2:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(SRe)(H)2	C(NC[6a]Re)(CHHS)(O)	H(CCHS)	C(CNO)(SRe)(H)2	C(NC[6a]Re)(CHHS)(O)	H(CCHS)	108.7190	0.073	3	108.7190	0.005	3	109.4202	9.429	27	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:S-2:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(SC[6a])(H)2	C(N[5]C[5,5,6]S[5])(CHHS)(O)	H(CCHS)	C(CN[5]O)(SC[6a])(H)2	C(N[5]C[5,5,6]S[5])(CHHS)(O)	H(CCHS)	109.6770	0.000	1	109.6770	0.000	1	110.0017	0.080	3	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:S-2:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(SC[6a])(H)2	C(N[5]C[5,5]C[5])(CHHS)(O)	H(CCHS)	C(CN[5]O)(SC[6a])(H)2	C(N[5]C[5,5]C[5])(CHHS)(O)	H(CCHS)	110.1640	0.031	2	110.1640	0.001	2	110.0017	0.080	3	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:S-2:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(SC)(H)2	C(N[6]C[6,6a]C[6])(CHHS)(O)	H(CCHS)	C(CN[6]O)(SC)(H)2	C(N[6]C[6,6a]C[6])(CHHS)(O)	H(CCHS)	109.1040	0.047	2	109.1040	0.002	2	109.4502	0.188	6	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:S-2:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(SC)(H)2	C(N[6]C[6]2)(CHHS)(O)	H(CCHS)	C(CN[6]O)(SC)(H)2	C(N[6]C[6]2)(CHHS)(O)	H(CCHS)	109.2435	0.018	2	109.2435	0.000	2	109.4502	0.188	6	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:S-2:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(SC[5a])(H)2	C(N[6]C[6]2)(CHHS)(O)	H(CCHS)	C(CN[6]O)(SC[5a])(H)2	C(N[6]C[6]2)(CHHS)(O)	H(CCHS)	110.0030	0.040	2	110.0030	0.002	2	109.4502	0.188	6	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:Se-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(SeC)(H)2	C(C[6a]C[6a]2)(CSeHH)(O)	H(CSeCH)	C(CC[6a]O)(SeC)(H)2	C(C[6a]C[6a]2)(CSeHH)(O)	H(CSeCH)	110.5705	0.029	2	110.5705	0.001	2	110.5705	0.001	2	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:1:	4:	C-3:Se-2:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(SeC)(H)2	C(NC[6a]2)(CSeHH)(O)	H(CSeCH)	C(CNO)(SeC)(H)2	C(NC[6a]2)(CSeHH)(O)	H(CSeCH)	109.7115	0.059	4	109.7115	0.003	4	109.7115	0.003	4	109.4152	1.073	611	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:2:	4:	C-3:H-2:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(HH)(H)2	C(C[6a]C[6a]2)(CH3)(NN)	H(CCHH)	C(CC[6a]N)(HH)(H)2	C(C[6a]C[6a]2)(CH3)(NN)	H(CCHH)	109.4700	0.054	2	109.4700	0.003	2	109.4700	0.003	2	108.8674	2.313	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:2:	4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-4:C-2:	C-4:	C(CC[6a]C)(OC[6a])(H)2	C(C[6a]C[6a]2)(CHHO)(CC)	H(CCHO)	C(CC[6a]C)(OC[6a])(H)2	C(C[6a]C[6a]2)(CHHO)(CC)	H(CCHO)	108.7120	0.007	2	108.7120	0.000	2	108.7120	0.000	2	108.8674	2.313	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:2:	4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(OC[6a])(H)2	C(C[6a]C[6a]2)(CHHO)(NO)	H(CCHO)	C(CC[6a]N)(OC[6a])(H)2	C(C[6a]C[6a]2)(CHHO)(NO)	H(CCHO)	109.1920	0.023	2	109.1920	0.001	2	109.1920	0.001	2	108.8674	2.313	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:2:	4:	C-3:S-2:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(SC)(H)2	C(C[6a]C[6a]2)(CHHS)(NN)	H(CCHS)	C(CC[6a]N)(SC)(H)2	C(C[6a]C[6a]2)(CHHS)(NN)	H(CCHS)	109.3890	0.000	1	109.3890	0.000	1	108.6744	4.112	8	108.8674	2.313	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:2:	4:	C-3:S-2:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(SC)(H)2	C(C[6a]C[6a]2)(CHHS)(NO)	H(CCHS)	C(CC[6a]N)(SC)(H)2	C(C[6a]C[6a]2)(CHHS)(NO)	H(CCHS)	109.3057	0.271	3	109.3057	0.073	3	108.6744	4.112	8	108.8674	2.313	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:2:	4:	C-3:S-2:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(SS)(H)2	C(C[6a]C[6a]2)(CHHS)(NN)	H(CCHS)	C(CC[6a]N)(SS)(H)2	C(C[6a]C[6a]2)(CHHS)(NN)	H(CCHS)	108.0222	2.900	4	108.0222	8.410	4	108.6744	4.112	8	108.8674	2.313	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:3:	4:	C-3:C-2:H-1:H-1:	C[3]-3:C-4:C-3:	C-4:	C(CC[3]C)(CC)(H)2	C(C[3]C[3]2)(CCHH)(COO)	H(CCCH)	C(CC[3]C)(CC)(H)2	C(C[3]C[3]2)(CCHH)(COO)	H(CCCH)	109.8787	0.036	4	109.8787	0.001	4	109.8787	0.001	4	109.4107	0.330	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:3:	4:	C-3:C-2:H-1:H-1:	C[6]-3:C-4:C-3:	C-4:	C(CC[6]C)(CC)(H)2	C(C[6]C[6]2)(CCHH)(CHH)	H(CCCH)	C(CC[6]C)(CC)(H)2	C(C[6]C[6]2)(CCHH)(CHH)	H(CCCH)	108.3460	0.010	2	108.3460	0.000	2	108.3460	0.000	2	109.4107	0.330	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:3:	4:	C-3:N-2:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(NC)(H)2	C(CC[6a]H)(CHHN)(COO)	H(CCHN)	C(CCC)(NC)(H)2	C(CC[6a]H)(CHHN)(COO)	H(CCHN)	109.3908	0.369	6	109.3908	0.136	6	109.3908	0.136	6	109.4107	0.330	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:3:	4:	C-3:O-2:H-1:H-1:	C-3:C-4:B-3:	C-4:	C(CBC)(OH)(H)2	C(CC[6a]H)(CHHO)(BOO)	H(CCHO)	C(CBC)(OH)(H)2	C(CC[6a]H)(CHHO)(BOO)	H(CCHO)	110.3070	0.014	2	110.3070	0.000	2	110.3070	0.000	2	109.4107	0.330	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:3:	4:	C-3:O-2:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(OC)(H)2	C(CC[6a]C)(CHHO)(COO)	H(CCHO)	C(CCC)(OC)(H)2	C(CC[6a]C)(CHHO)(COO)	H(CCHO)	109.5450	0.000	1	109.5450	0.000	1	109.7692	0.142	4	109.4107	0.330	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:3:	4:	C-3:O-2:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(OC)(H)2	C(CC[6a]H)(CHHO)(COO)	H(CCHO)	C(CCC)(OC)(H)2	C(CC[6a]H)(CHHO)(COO)	H(CCHO)	110.0885	0.032	2	110.0885	0.001	2	109.7692	0.142	4	109.4107	0.330	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:3:	4:	C-3:O-2:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(OH)(H)2	C(CC[6]H)(CHHO)(COO)	H(CCHO)	C(CCC)(OH)(H)2	C(CC[6]H)(CHHO)(COO)	H(CCHO)	109.3550	0.000	1	109.3550	0.000	1	109.7692	0.142	4	109.4107	0.330	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:3:	4:	C-3:O-2:H-1:H-1:	C[4]-3:C-4:C-3:	C-4:	C(CC[4]C)(OH)(H)2	C(C[4]C[4,5]C[4,6])(CHHO)(CCH)	H(CCHO)	C(CC[4]C)(OH)(H)2	C(C[4]C[4,5]C[4,6])(CHHO)(CCH)	H(CCHO)	108.4535	0.050	2	108.4535	0.003	2	108.4830	0.004	3	109.4107	0.330	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:3:	4:	C-3:O-2:H-1:H-1:	C[4]-3:C-4:C-3:	C-4:	C(CC[4]C)(OH)(H)2	C(C[4]C[4,5]C[4])(CHHO)(CCH)	H(CCHO)	C(CC[4]C)(OH)(H)2	C(C[4]C[4,5]C[4])(CHHO)(CCH)	H(CCHO)	108.5420	0.000	1	108.5420	0.000	1	108.4830	0.004	3	109.4107	0.330	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:3:	4:	C-3:O-2:H-1:H-1:	C[5a]-3:C-4:C-3:	C-4:	C(CC[5a]C)(OC)(H)2	C(C[5a]C[5a]O[5a])(CHHO)(CCH)	H(CCHO)	C(CC[5a]C)(OC)(H)2	C(C[5a]C[5a]O[5a])(CHHO)(CCH)	H(CCHO)	109.0830	0.030	2	109.0830	0.001	2	109.2398	0.034	4	109.4107	0.330	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:3:	4:	C-3:O-2:H-1:H-1:	C[5a]-3:C-4:C-3:	C-4:	C(CC[5a]C)(OC[6])(H)2	C(C[5a]C[5a]N[5a])(CHHO)(CHH)	H(CCHO)	C(CC[5a]C)(OC[6])(H)2	C(C[5a]C[5a]N[5a])(CHHO)(CHH)	H(CCHO)	109.3965	0.056	2	109.3965	0.003	2	109.2398	0.034	4	109.4107	0.330	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:3:	4:	C-3:O-2:H-1:H-1:	C[6]-3:C-4:N-3:	C-4:	C(CC[6]N)(OC)(H)2	C(C[6]C[6]N[6])(CHHO)(NIrH)	H(CCHO)	C(CC[6]N)(OC)(H)2	C(C[6]C[6]N[6])(CHHO)(NIrH)	H(CCHO)	110.0145	0.012	2	110.0145	0.000	2	110.0145	0.000	2	109.4107	0.330	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:3:	4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(OC)(H)2	C(C[6a]C[6a]2)(CHHO)(CCC)	H(CCHO)	C(CC[6a]C)(OC)(H)2	C(C[6a]C[6a]2)(CHHO)(CCC)	H(CCHO)	110.2400	0.006	2	110.2400	0.000	2	109.3817	0.316	46	109.4107	0.330	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:3:	4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(OC)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	H(CCHO)	C(CC[6a]C)(OC)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	H(CCHO)	109.3828	0.589	19	109.3828	0.347	19	109.3817	0.316	46	109.4107	0.330	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:3:	4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(OC[6])(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	H(CCHO)	C(CC[6a]C)(OC[6])(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	H(CCHO)	109.2572	0.197	10	109.2572	0.039	10	109.3817	0.316	46	109.4107	0.330	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:3:	4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(OC[6a])(H)2	C(C[6a]C[6a]2)(CHHO)(CHH)	H(CCHO)	C(CC[6a]C)(OC[6a])(H)2	C(C[6a]C[6a]2)(CHHO)(CHH)	H(CCHO)	110.1900	0.126	4	110.1900	0.016	4	109.3817	0.316	46	109.4107	0.330	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:3:	4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(OH)(H)2	C(C[6a]C[6a,6a]2)(CHHO)(CSiC)	H(CCHO)	C(CC[6a]C)(OH)(H)2	C(C[6a]C[6a,6a]2)(CHHO)(CSiC)	H(CCHO)	109.2610	0.089	4	109.2610	0.008	4	109.3817	0.316	46	109.4107	0.330	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:3:	4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(OH)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	H(CCHO)	C(CC[6a]C)(OH)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	H(CCHO)	108.9184	0.541	7	108.9184	0.292	7	109.3817	0.316	46	109.4107	0.330	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:3:	4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-4:N-3:	C-4:	C(CC[6a]N)(OH)(H)2	C(C[6a]C[6a]2)(CHHO)(NCC)	H(CCHO)	C(CC[6a]N)(OH)(H)2	C(C[6a]C[6a]2)(CHHO)(NCC)	H(CCHO)	109.6035	0.006	2	109.6035	0.000	2	109.6035	0.000	2	109.4107	0.330	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:3:	4:	C-3:O-2:H-1:H-1:	N[5a]-3:C-4:C-3:	C-4:	C(CN[5a]C)(OC[6a])(H)2	C(N[5a]C[5a,6]N[5a])(CHHO)(CHH)	H(CCHO)	C(CN[5a]C)(OC[6a])(H)2	C(N[5a]C[5a,6]N[5a])(CHHO)(CHH)	H(CCHO)	110.0115	0.046	2	110.0115	0.002	2	109.3855	0.245	6	109.4107	0.330	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:3:	4:	C-3:O-2:H-1:H-1:	N[5a]-3:C-4:C-3:	C-4:	C(CN[5a]C)(OC[6a])(H)2	C(N[5a]C[5a]N[5a])(CHHO)(CHH)	H(CCHO)	C(CN[5a]C)(OC[6a])(H)2	C(N[5a]C[5a]N[5a])(CHHO)(CHH)	H(CCHO)	109.0725	0.127	4	109.0725	0.016	4	109.3855	0.245	6	109.4107	0.330	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:3:	4:	C-3:S-2:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(SC)(H)2	C(CC[5a]H)(CHHS)(COO)	H(CCHS)	C(CCC)(SC)(H)2	C(CC[5a]H)(CHHS)(COO)	H(CCHS)	110.1405	0.042	2	110.1405	0.002	2	109.9763	0.037	4	109.4107	0.330	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:3:	4:	C-3:S-2:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(SC)(H)2	C(CC[6a]H)(CHHS)(COO)	H(CCHS)	C(CCC)(SC)(H)2	C(CC[6a]H)(CHHS)(COO)	H(CCHS)	109.8120	0.052	2	109.8120	0.003	2	109.9763	0.037	4	109.4107	0.330	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:3:	4:	C-3:S-2:H-1:H-1:	N[5a]-3:C-4:C-3:	C-4:	C(CN[5a]C)(SC)(H)2	C(N[5a]C[5a]N[5a])(CHHS)(CHH)	H(CCHS)	C(CN[5a]C)(SC)(H)2	C(N[5a]C[5a]N[5a])(CHHS)(CHH)	H(CCHS)	108.5320	0.040	2	108.5320	0.002	2	108.5320	0.002	2	109.4107	0.330	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:4:	4:	C-3:C-2:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(CN)(H)2	C(CC[6a]2)(CCHH)(CF3)	H(CCCH)	C(CCC)(CN)(H)2	C(CC[6a]2)(CCHH)(CF3)	H(CCCH)	108.6545	0.012	2	108.6545	0.000	2	108.9668	0.113	6	109.3052	0.541	21	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:4:	4:	C-3:C-2:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(CN)(H)2	C(CN[5]I)(CCHH)2	H(CCCH)	C(CCC)(CN)(H)2	C(CN[5]I)(CCHH)2	H(CCCH)	109.1230	0.301	4	109.1230	0.091	4	108.9668	0.113	6	109.3052	0.541	21	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:4:	4:	C-3:O-2:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(OC)(H)2	C(CC[6]H)(CHHO)(CH3)	H(CCHO)	C(CCC)(OC)(H)2	C(CC[6]H)(CHHO)(CH3)	H(CCHO)	110.3775	0.062	2	110.3775	0.004	2	109.4406	0.663	15	109.3052	0.541	21	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:4:	4:	C-3:O-2:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(OC)(H)2	C(CC[6a]C)(CHHO)(CF3)	H(CCHO)	C(CCC)(OC)(H)2	C(CC[6a]C)(CHHO)(CF3)	H(CCHO)	110.1355	0.009	2	110.1355	0.000	2	109.4406	0.663	15	109.3052	0.541	21	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:4:	4:	C-3:O-2:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(OC)(H)2	C(CC[6a]H)(CHHO)(CH3)	H(CCHO)	C(CCC)(OC)(H)2	C(CC[6a]H)(CHHO)(CH3)	H(CCHO)	109.0397	0.739	4	109.0397	0.546	4	109.4406	0.663	15	109.3052	0.541	21	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:4:	4:	C-3:O-2:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(OH)(H)2	C(CC[5]H)(CHHO)(CH3)	H(CCHO)	C(CCC)(OH)(H)2	C(CC[5]H)(CHHO)(CH3)	H(CCHO)	109.7840	0.498	4	109.7840	0.248	4	109.4406	0.663	15	109.3052	0.541	21	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	3:4:4:	4:	C-3:O-2:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(OH)(H)2	C(CC[6]H)(CHHO)(CH3)	H(CCHO)	C(CCC)(OH)(H)2	C(CC[6]H)(CHHO)(CH3)	H(CCHO)	108.4293	0.029	3	108.4293	0.001	3	109.4406	0.663	15	109.3052	0.541	21	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:1:1:	4:	C-3:C-2:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CHH)(CC)(H)2	C(CCHH)(H)2	H(CCCH)	C(CHH)(CC)(H)2	C(CCHH)(H)2	H(CCCH)	107.5187	3.739	4	107.5187	13.978	4	109.1907	15.096	6	108.7775	10.015	115	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:1:1:	4:	C-3:C-2:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CHH)(CN)(H)2	C(CCHH)(H)2	H(CCCH)	C(CHH)(CN)(H)2	C(CCHH)(H)2	H(CCCH)	112.5345	0.066	2	112.5345	0.004	2	109.1907	15.096	6	108.7775	10.015	115	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:1:1:	4:	C-3:C-2:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(COO)(CN)(H)2	C(CCHH)(O)2	H(CCCH)	C(COO)(CN)(H)2	C(CCHH)(O)2	H(CCCH)	108.7130	0.013	2	108.7130	0.000	2	108.7130	0.000	2	108.7775	10.015	115	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:1:1:	4:	C-3:N-2:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(COO)(NC)(H)2	C(CHHN)(O)2	H(CCHN)	C(COO)(NC)(H)2	C(CHHN)(O)2	H(CCHN)	110.2545	0.663	2	110.2545	0.439	2	110.2545	0.439	2	108.7775	10.015	115	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:1:1:	4:	C-3:O-2:H-1:H-1:	C-4:Cl-1:H-1:	C-4:	C(CClH)(OC)(H)2	C(CHHO)(Cl)(H)	H(CCHO)	C(CClH)(OC)(H)2	C(CHHO)(Cl)(H)	H(CCHO)	101.1588	8.520	2	101.1588	72.582	2	101.1588	72.582	2	108.7775	10.015	115	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:1:1:	4:	C-3:O-2:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CHH)(OC)(H)2	C(CHHO)(H)2	H(CCHO)	C(CHH)(OC)(H)2	C(CHHO)(H)2	H(CCHO)	110.0642	4.377	30	110.0642	19.157	30	109.7215	19.625	33	108.7775	10.015	115	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:1:1:	4:	C-3:O-2:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CHH)(OH)(H)2	C(CHHO)(H)2	H(CCHO)	C(CHH)(OH)(H)2	C(CHHO)(H)2	H(CCHO)	101.5570	0.000	1	101.5570	0.000	1	109.7215	19.625	33	108.7775	10.015	115	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:1:1:	4:	C-3:O-2:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CHH)(OP)(H)2	C(CHHO)(H)2	H(CCHO)	C(CHH)(OP)(H)2	C(CHHO)(H)2	H(CCHO)	108.6635	0.036	2	108.6635	0.001	2	109.7215	19.625	33	108.7775	10.015	115	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:1:1:	4:	C-3:O-2:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(COO)(OC)(H)2	C(CHHO)(O)2	H(CCHO)	C(COO)(OC)(H)2	C(CHHO)(O)2	H(CCHO)	109.0743	0.833	28	109.0743	0.693	28	108.5431	1.581	51	108.7775	10.015	115	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:1:1:	4:	C-3:O-2:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(COO)(OH)(H)2	C(CHHO)(O)2	H(CCHO)	C(COO)(OH)(H)2	C(CHHO)(O)2	H(CCHO)	108.0751	1.186	11	108.0751	1.406	11	108.5431	1.581	51	108.7775	10.015	115	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:1:1:	4:	C-3:O-2:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(COO)(OP)(H)2	C(CHHO)(O)2	H(CCHO)	C(COO)(OP)(H)2	C(CHHO)(O)2	H(CCHO)	107.7327	1.597	12	107.7327	2.552	12	108.5431	1.581	51	108.7775	10.015	115	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:1:1:	4:	C-3:S-2:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CHH)(SC)(H)2	C(CHHS)(H)2	H(CCHS)	C(CHH)(SC)(H)2	C(CHHS)(H)2	H(CCHS)	111.1340	2.323	4	111.1340	5.397	4	108.4365	21.875	6	108.7775	10.015	115	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:1:1:	4:	C-3:S-2:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CHH)(SZn)(H)2	C(CHHS)(H)2	H(CCHS)	C(CHH)(SZn)(H)2	C(CHHS)(H)2	H(CCHS)	103.0415	2.422	2	103.0415	5.865	2	108.4365	21.875	6	108.7775	10.015	115	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:1:1:	4:	C-3:S-2:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(COO)(SC)(H)2	C(CHHS)(O)2	H(CCHS)	C(COO)(SC)(H)2	C(CHHS)(O)2	H(CCHS)	108.2999	1.338	11	108.2999	1.789	11	108.2222	1.532	13	108.7775	10.015	115	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:1:1:	4:	C-3:S-2:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(COO)(SFe)(H)2	C(CHHS)(O)2	H(CCHS)	C(COO)(SFe)(H)2	C(CHHS)(O)2	H(CCHS)	107.7950	0.236	2	107.7950	0.056	2	108.2222	1.532	13	108.7775	10.015	115	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:1:	4:	C-3:C-2:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(CN)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(COO)(CN)(H)2	C(CCHH)(OC)(O)	H(CCCH)	110.3655	3.574	2	110.3655	12.777	2	109.5285	5.193	4	109.0232	3.755	238	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:1:	4:	C-3:C-2:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(CN)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(COO)(CN)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.6915	0.015	2	108.6915	0.000	2	109.5285	5.193	4	109.0232	3.755	238	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:1:	4:	C-3:N-2:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(NC)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(COO)(NC)(H)2	C(CHHN)(OC)(O)	H(CCHN)	109.3387	0.434	7	109.3387	0.188	7	108.7154	2.507	9	109.0232	3.755	238	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:1:	4:	C-3:N-2:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(NC)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(COO)(NC)(H)2	C(CHHN)(OH)(O)	H(CCHN)	106.5340	2.587	2	106.5340	6.690	2	108.7154	2.507	9	109.0232	3.755	238	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:1:	4:	C-3:O-2:H-1:H-1:	C-4:O-2:H-1:	C-4:	C(CHO)(OC)(H)2	C(CHHO)(OC)(H)	H(CCHO)	C(CHO)(OC)(H)2	C(CHHO)(OC)(H)	H(CCHO)	109.5834	1.887	22	109.5834	3.561	22	109.5834	3.561	22	109.0232	3.755	238	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:1:	4:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(OC)(H)2	C(CHHO)(OC)(O)	H(CCHO)	C(COO)(OC)(H)2	C(CHHO)(OC)(O)	H(CCHO)	109.5457	0.483	24	109.5457	0.233	24	108.9869	1.166	98	109.0232	3.755	238	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:1:	4:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(OC)(H)2	C(CHHO)(OH)(O)	H(CCHO)	C(COO)(OC)(H)2	C(CHHO)(OH)(O)	H(CCHO)	108.9330	1.315	30	108.9330	1.730	30	108.9869	1.166	98	109.0232	3.755	238	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:1:	4:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(OC)(H)2	C(CHHO)(ORu)(O)	H(CCHO)	C(COO)(OC)(H)2	C(CHHO)(ORu)(O)	H(CCHO)	108.4890	0.071	2	108.4890	0.005	2	108.9869	1.166	98	109.0232	3.755	238	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:1:	4:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(OH)(H)2	C(CHHO)(OC)(O)	H(CCHO)	C(COO)(OH)(H)2	C(CHHO)(OC)(O)	H(CCHO)	108.8590	0.020	2	108.8590	0.000	2	108.9869	1.166	98	109.0232	3.755	238	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:1:	4:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(OH)(H)2	C(CHHO)(OH)(O)	H(CCHO)	C(COO)(OH)(H)2	C(CHHO)(OH)(O)	H(CCHO)	108.1816	1.627	12	108.1816	2.647	12	108.9869	1.166	98	109.0232	3.755	238	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:1:	4:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(ON)(H)2	C(CHHO)(OC)(O)	H(CCHO)	C(COO)(ON)(H)2	C(CHHO)(OC)(O)	H(CCHO)	109.2702	0.241	6	109.2702	0.058	6	108.9869	1.166	98	109.0232	3.755	238	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:1:	4:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(ON)(H)2	C(CHHO)(OH)(O)	H(CCHO)	C(COO)(ON)(H)2	C(CHHO)(OH)(O)	H(CCHO)	109.2672	0.489	12	109.2672	0.239	12	108.9869	1.166	98	109.0232	3.755	238	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:1:	4:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(ON)(H)2	C(CHHO)(OPd)(O)	H(CCHO)	C(COO)(ON)(H)2	C(CHHO)(OPd)(O)	H(CCHO)	108.5315	0.006	2	108.5315	0.000	2	108.9869	1.166	98	109.0232	3.755	238	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:1:	4:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(OP)(H)2	C(CHHO)(OH)(O)	H(CCHO)	C(COO)(OP)(H)2	C(CHHO)(OH)(O)	H(CCHO)	107.4890	1.622	2	107.4890	2.631	2	108.9869	1.166	98	109.0232	3.755	238	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:1:	4:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(OPt)(H)2	C(CHHO)(OPt)(O)	H(CCHO)	C(COO)(OPt)(H)2	C(CHHO)(OPt)(O)	H(CCHO)	108.6473	0.031	6	108.6473	0.001	6	108.9869	1.166	98	109.0232	3.755	238	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:1:	4:	C-3:S-2:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(SC)(H)2	C(CHHS)(OC)(O)	H(CCHS)	C(COO)(SC)(H)2	C(CHHS)(OC)(O)	H(CCHS)	109.0802	0.954	38	109.0802	0.910	38	108.7698	1.492	97	109.0232	3.755	238	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:1:	4:	C-3:S-2:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(SC)(H)2	C(CHHS)(OH)(O)	H(CCHS)	C(COO)(SC)(H)2	C(CHHS)(OH)(O)	H(CCHS)	108.7110	0.794	43	108.7110	0.631	43	108.7698	1.492	97	109.0232	3.755	238	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:1:	4:	C-3:S-2:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(SC)(H)2	C(CHHS)(OSn)(O)	H(CCHS)	C(COO)(SC)(H)2	C(CHHS)(OSn)(O)	H(CCHS)	108.5165	0.269	6	108.5165	0.072	6	108.7698	1.492	97	109.0232	3.755	238	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:1:	4:	C-3:S-2:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(SC)(H)2	C(CHHS)(OZr)(O)	H(CCHS)	C(COO)(SC)(H)2	C(CHHS)(OZr)(O)	H(CCHS)	107.3095	4.656	4	107.3095	21.680	4	108.7698	1.492	97	109.0232	3.755	238	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:1:	4:	C-3:S-2:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(SH)(H)2	C(CHHS)(OZr)(O)	H(CCHS)	C(COO)(SH)(H)2	C(CHHS)(OZr)(O)	H(CCHS)	109.0400	1.807	2	109.0400	3.267	2	108.7698	1.492	97	109.0232	3.755	238	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:1:	4:	C-3:S-2:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(SSn)(H)2	C(CHHS)(OSn)(O)	H(CCHS)	C(COO)(SSn)(H)2	C(CHHS)(OSn)(O)	H(CCHS)	108.1577	0.175	4	108.1577	0.031	4	108.7698	1.492	97	109.0232	3.755	238	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:1:	4:	C-3:S-2:H-1:H-1:	C-4:S-2:H-1:	C-4:	C(CHS)(SC)(H)2	C(CHHS)(SC)(H)	H(CCHS)	C(CHS)(SC)(H)2	C(CHHS)(SC)(H)	H(CCHS)	112.8980	12.216	4	112.8980	149.231	4	112.8980	149.231	4	109.0232	3.755	238	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:1:	4:	C-3:Se-2:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(SeC)(H)2	C(CSeHH)(OH)(O)	H(CSeCH)	C(COO)(SeC)(H)2	C(CSeHH)(OH)(O)	H(CSeCH)	109.2887	0.101	4	109.2887	0.010	4	109.2887	0.010	4	109.0232	3.755	238	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:2:	4:	C-3:C-2:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(CN)(H)2	C(CCHH)(OCr)2	H(CCCH)	C(COO)(CN)(H)2	C(CCHH)(OCr)2	H(CCCH)	108.9702	0.511	10	108.9702	0.261	10	108.9702	0.261	10	108.7335	0.749	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:2:	4:	C-3:O-2:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(OH)(H)2	C(CHHO)(ORh)2	H(CCHO)	C(COO)(OH)(H)2	C(CHHO)(ORh)2	H(CCHO)	108.9775	0.070	4	108.9775	0.005	4	108.9775	0.005	4	108.7335	0.749	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:2:	4:	C-3:S-2:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(SNi)(H)2	C(CHHS)(ONi)(OZr)	H(CCHS)	C(COO)(SNi)(H)2	C(CHHS)(ONi)(OZr)	H(CCHS)	107.3635	2.167	2	107.3635	4.697	2	107.6193	2.545	3	108.7335	0.749	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:2:2:	4:	C-3:S-2:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(SSn)(H)2	C(CHHS)(OMn)(OSn)	H(CCHS)	C(COO)(SSn)(H)2	C(CHHS)(OMn)(OSn)	H(CCHS)	108.1310	0.000	1	108.1310	0.000	1	107.6193	2.545	3	108.7335	0.749	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:C-2:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(CH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CCH)(CH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	98.6783	21.105	2	98.6783	445.431	2	105.8859	121.929	6	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:C-2:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(CN)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CCH)(CN)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.4898	1.670	4	109.4898	2.789	4	105.8859	121.929	6	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:C-2:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCO)(CN)(H)2	C(CCHH)(CCC)(O)	H(CCCH)	C(CCO)(CN)(H)2	C(CCHH)(CCC)(O)	H(CCCH)	109.2420	0.010	2	109.2420	0.000	2	109.2420	0.000	2	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:C-2:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(CN)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	C(CNO)(CN)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	109.0935	0.009	2	109.0935	0.000	2	109.6674	1.503	33	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:C-2:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(CN)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CNO)(CN)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	109.5275	0.278	4	109.5275	0.078	4	109.6674	1.503	33	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:C-2:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(CN)(H)2	C(CCHH)(NHN)(O)	H(CCCH)	C(CNO)(CN)(H)2	C(CCHH)(NHN)(O)	H(CCCH)	109.7306	1.345	27	109.7306	1.808	27	109.6674	1.503	33	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:N-2:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(NC)(H)2	C(CHHN)(CCH)(H)	H(CCHN)	C(CCH)(NC)(H)2	C(CHHN)(CCH)(H)	H(CCHN)	107.9015	5.590	2	107.9015	31.245	2	108.8497	6.790	6	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:N-2:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(NC)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(CCH)(NC)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	109.2790	0.040	2	109.2790	0.002	2	108.8497	6.790	6	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:N-2:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(NN)(H)2	C(CHHN)(CHN)(H)	H(CCHN)	C(CCH)(NN)(H)2	C(CHHN)(CHN)(H)	H(CCHN)	109.3685	0.021	2	109.3685	0.000	2	108.8497	6.790	6	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:N-2:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(NH)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	C(CNO)(NH)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	108.3770	0.033	2	108.3770	0.001	2	108.9540	0.301	8	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:N-2:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(NN)(H)2	C(CHHN)(NHH)(O)	H(CCHN)	C(CNO)(NN)(H)2	C(CHHN)(NHH)(O)	H(CCHN)	109.2470	1.088	2	109.2470	1.183	2	108.9540	0.301	8	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:N-2:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(NS)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	C(CNO)(NS)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	109.0960	0.029	4	109.0960	0.001	4	108.9540	0.301	8	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:O-2:H-1:H-1:	C-4:C-3:Cl-1:	C-4:	C(CClC)(OTe)(H)2	C(CHHO)(CTeH)(Cl)	H(CCHO)	C(CClC)(OTe)(H)2	C(CHHO)(CTeH)(Cl)	H(CCHO)	109.5855	0.021	2	109.5855	0.000	2	109.5855	0.000	2	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:O-2:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(OC)(H)2	C(CHHO)(CCC)(H)	H(CCHO)	C(CCH)(OC)(H)2	C(CHHO)(CCC)(H)	H(CCHO)	110.6670	0.007	2	110.6670	0.000	2	109.7438	1.700	207	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:O-2:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(OC)(H)2	C(CHHO)(CCH)(H)	H(CCHO)	C(CCH)(OC)(H)2	C(CHHO)(CCH)(H)	H(CCHO)	109.7418	1.452	87	109.7418	2.109	87	109.7438	1.700	207	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:O-2:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(OC)(H)2	C(CHHO)(CHH)(H)	H(CCHO)	C(CCH)(OC)(H)2	C(CHHO)(CHH)(H)	H(CCHO)	109.8564	1.179	89	109.8564	1.390	89	109.7438	1.700	207	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:O-2:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(OFe)(H)2	C(CHHO)(CHH)(H)	H(CCHO)	C(CCH)(OFe)(H)2	C(CHHO)(CHH)(H)	H(CCHO)	108.8480	0.004	2	108.8480	0.000	2	109.7438	1.700	207	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:O-2:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(OH)(H)2	C(CHHO)(CCC)(H)	H(CCHO)	C(CCH)(OH)(H)2	C(CHHO)(CCC)(H)	H(CCHO)	108.9329	1.725	12	108.9329	2.975	12	109.7438	1.700	207	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:O-2:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(OH)(H)2	C(CHHO)(CCH)(H)	H(CCHO)	C(CCH)(OH)(H)2	C(CHHO)(CCH)(H)	H(CCHO)	109.8688	0.577	5	109.8688	0.332	5	109.7438	1.700	207	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:O-2:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(OH)(H)2	C(CHHO)(CCI)(H)	H(CCHO)	C(CCH)(OH)(H)2	C(CHHO)(CCI)(H)	H(CCHO)	109.7055	0.029	2	109.7055	0.001	2	109.7438	1.700	207	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:O-2:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(OP)(H)2	C(CHHO)(CHH)(H)	H(CCHO)	C(CCH)(OP)(H)2	C(CHHO)(CHH)(H)	H(CCHO)	109.6550	0.082	8	109.6550	0.007	8	109.7438	1.700	207	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:O-2:H-1:H-1:	C-4:C-3:I-1:	C-4:	C(CCI)(OH)(H)2	C(CHHO)(CCI)(I)	H(CCHO)	C(CCI)(OH)(H)2	C(CHHO)(CCI)(I)	H(CCHO)	109.2290	0.000	1	109.2290	0.000	1	110.5720	16.681	7	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:O-2:H-1:H-1:	C-4:C-3:I-1:	C-4:	C(CCI)(OH)(H)2	C(CHHO)(CCP)(I)	H(CCHO)	C(CCI)(OH)(H)2	C(CHHO)(CCP)(I)	H(CCHO)	109.3400	0.034	2	109.3400	0.001	2	110.5720	16.681	7	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:O-2:H-1:H-1:	C-4:C-3:I-1:	C-4:	C(CCI)(OH)(H)2	C(CHHO)(CHS)(I)	H(CCHO)	C(CCI)(OH)(H)2	C(CHHO)(CHS)(I)	H(CCHO)	111.5238	5.526	4	111.5238	30.541	4	110.5720	16.681	7	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:O-2:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCO)(OC)(H)2	C(CHHO)(CCH)(O)	H(CCHO)	C(CCO)(OC)(H)2	C(CHHO)(CCH)(O)	H(CCHO)	107.9987	0.242	3	107.9987	0.059	3	107.9987	0.059	3	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:O-2:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(CHN)(OH)(H)2	C(CHHO)(NCC)(H)	H(CCHO)	C(CHN)(OH)(H)2	C(CHHO)(NCC)(H)	H(CCHO)	112.2995	0.029	2	112.2995	0.001	2	112.2995	0.001	2	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:O-2:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(OC)(H)2	C(CHHO)(NCC)(O)	H(CCHO)	C(CNO)(OC)(H)2	C(CHHO)(NCC)(O)	H(CCHO)	109.4589	0.614	17	109.4589	0.377	17	109.3191	0.408	53	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:O-2:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(OC)(H)2	C(CHHO)(NCH)(O)	H(CCHO)	C(CNO)(OC)(H)2	C(CHHO)(NCH)(O)	H(CCHO)	109.5643	0.599	12	109.5643	0.359	12	109.3191	0.408	53	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:O-2:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(OC)(H)2	C(CHHO)(NCS)(O)	H(CCHO)	C(CNO)(OC)(H)2	C(CHHO)(NCS)(O)	H(CCHO)	110.1117	0.112	3	110.1117	0.013	3	109.3191	0.408	53	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:O-2:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(OC)(H)2	C(CHHO)(NHH)(O)	H(CCHO)	C(CNO)(OC)(H)2	C(CHHO)(NHH)(O)	H(CCHO)	109.2927	0.332	13	109.2927	0.111	13	109.3191	0.408	53	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:O-2:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(ON)(H)2	C(CHHO)(NCH)(O)	H(CCHO)	C(CNO)(ON)(H)2	C(CHHO)(NCH)(O)	H(CCHO)	108.3705	0.006	2	108.3705	0.000	2	109.3191	0.408	53	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:O-2:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(ON)(H)2	C(CHHO)(NHN)(O)	H(CCHO)	C(CNO)(ON)(H)2	C(CHHO)(NHN)(O)	H(CCHO)	108.4093	0.189	6	108.4093	0.036	6	109.3191	0.408	53	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:S-2:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(SC)(H)2	C(CHHS)(CCH)(H)	H(CCHS)	C(CCH)(SC)(H)2	C(CHHS)(CCH)(H)	H(CCHS)	109.0880	0.249	5	109.0880	0.062	5	109.9800	2.563	19	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:S-2:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(SC)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	C(CCH)(SC)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	109.8166	1.700	8	109.8166	2.889	8	109.9800	2.563	19	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:S-2:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(SS)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	C(CCH)(SS)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	111.6198	1.862	4	111.6198	3.469	4	109.9800	2.563	19	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:S-2:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(SW)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	C(CCH)(SW)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	109.5840	0.040	2	109.5840	0.002	2	109.9800	2.563	19	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:S-2:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(CHN)(SRe)(H)2	C(CHHS)(NReH)(H)	H(CCHS)	C(CHN)(SRe)(H)2	C(CHHS)(NReH)(H)	H(CCHS)	111.9610	4.452	2	111.9610	19.820	2	111.9610	19.820	2	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:S-2:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(SC)(H)2	C(CHHS)(NHN)(O)	H(CCHS)	C(CNO)(SC)(H)2	C(CHHS)(NHN)(O)	H(CCHS)	109.5926	0.194	5	109.5926	0.038	5	109.3949	0.129	8	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:S-2:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(SNi)(H)2	C(CHHS)(NNiC)(O)	H(CCHS)	C(CNO)(SNi)(H)2	C(CHHS)(NNiC)(O)	H(CCHS)	108.7290	0.000	1	108.7290	0.000	1	109.3949	0.129	8	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:1:	4:	C-3:S-2:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(SRe)(H)2	C(CHHS)(NReC)(O)	H(CCHS)	C(CNO)(SRe)(H)2	C(CHHS)(NReC)(O)	H(CCHS)	109.2335	0.251	2	109.2335	0.063	2	109.3949	0.129	8	109.6059	3.848	358	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:2:	4:	C-3:N-2:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(NC)(H)2	C(CHHN)(CCH)(OC)	H(CCHN)	C(CCO)(NC)(H)2	C(CHHN)(CCH)(OC)	H(CCHN)	108.2315	0.033	2	108.2315	0.001	2	108.8468	0.505	4	109.3018	0.867	26	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:2:	4:	C-3:N-2:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(NC)(H)2	C(CHHN)(CHH)(OC)	H(CCHN)	C(CCO)(NC)(H)2	C(CHHN)(CHH)(OC)	H(CCHN)	109.4620	0.006	2	109.4620	0.000	2	108.8468	0.505	4	109.3018	0.867	26	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:2:	4:	C-3:O-2:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(CCC)(OC)(H)2	C(CHHO)(CCH)(CC)	H(CCHO)	C(CCC)(OC)(H)2	C(CHHO)(CCH)(CC)	H(CCHO)	109.9444	0.322	9	109.9444	0.104	9	109.4210	0.994	20	109.3018	0.867	26	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:2:	4:	C-3:O-2:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(CCC)(OH)(H)2	C(CHHO)(CCH)(CC)	H(CCHO)	C(CCC)(OH)(H)2	C(CHHO)(CCH)(CC)	H(CCHO)	108.9927	1.165	11	108.9927	1.356	11	109.4210	0.994	20	109.3018	0.867	26	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:2:	4:	C-3:O-2:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(OH)(H)2	C(CHHO)(CCH)(OC)	H(CCHO)	C(CCO)(OH)(H)2	C(CHHO)(CCH)(OC)	H(CCHO)	109.0195	0.005	2	109.0195	0.000	2	109.0195	0.000	2	109.3018	0.867	26	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:3:	4:	C-3:C-2:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(CN)(H)2	C(CCHH)(CCO)2	H(CCCH)	C(CCC)(CN)(H)2	C(CCHH)(CCO)2	H(CCCH)	109.3017	0.239	6	109.3017	0.057	6	109.3017	0.057	6	109.0741	3.646	37	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:3:	4:	C-3:C-2:H-1:H-1:	C-4:N-3:C-3:	C-4:	C(CCN)(CN)(H)2	C(CCHH)(NPdH)(CCC)	H(CCCH)	C(CCN)(CN)(H)2	C(CCHH)(NPdH)(CCC)	H(CCCH)	102.0310	1.465	2	102.0310	2.147	2	102.0310	2.147	2	109.0741	3.646	37	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:3:	4:	C-3:O-2:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(OC)(H)2	C(CHHO)(CCC)(CCH)	H(CCHO)	C(CCC)(OC)(H)2	C(CHHO)(CCC)(CCH)	H(CCHO)	109.6193	0.169	8	109.6193	0.029	8	109.6577	0.595	27	109.0741	3.646	37	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:3:	4:	C-3:O-2:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(OC)(H)2	C(CHHO)(CCH)(CCO)	H(CCHO)	C(CCC)(OC)(H)2	C(CHHO)(CCH)(CCO)	H(CCHO)	110.6865	1.814	2	110.6865	3.290	2	109.6577	0.595	27	109.0741	3.646	37	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:3:	4:	C-3:O-2:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(OC)(H)2	C(CHHO)(CHH)(COO)	H(CCHO)	C(CCC)(OC)(H)2	C(CHHO)(CHH)(COO)	H(CCHO)	109.8407	0.256	6	109.8407	0.065	6	109.6577	0.595	27	109.0741	3.646	37	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:3:	4:	C-3:O-2:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(OH)(H)2	C(CHHO)(CCC)(CCH)	H(CCHO)	C(CCC)(OH)(H)2	C(CHHO)(CCC)(CCH)	H(CCHO)	109.1502	0.105	4	109.1502	0.011	4	109.6577	0.595	27	109.0741	3.646	37	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:3:	4:	C-3:O-2:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(OH)(H)2	C(CHHO)(CCH)(CCO)	H(CCHO)	C(CCC)(OH)(H)2	C(CHHO)(CCH)(CCO)	H(CCHO)	109.0760	0.007	2	109.0760	0.000	2	109.6577	0.595	27	109.0741	3.646	37	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:3:	4:	C-3:O-2:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(OH)(H)2	C(CHHO)(CCH)(COO)	H(CCHO)	C(CCC)(OH)(H)2	C(CHHO)(CCH)(COO)	H(CCHO)	108.8900	0.212	3	108.8900	0.045	3	109.6577	0.595	27	109.0741	3.646	37	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:3:	4:	C-3:O-2:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(OH)(H)2	C(CHHO)(CHH)(COO)	H(CCHO)	C(CCC)(OH)(H)2	C(CHHO)(CHH)(COO)	H(CCHO)	110.9825	1.491	2	110.9825	2.224	2	109.6577	0.595	27	109.0741	3.646	37	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:3:	4:	C-3:S-2:H-1:H-1:	C-4:N-3:N-3:	C-4:	C(CNN)(SC)(H)2	C(CHHS)(NCC)2	H(CCHS)	C(CNN)(SC)(H)2	C(CHHS)(NCC)2	H(CCHS)	107.5545	0.019	2	107.5545	0.000	2	107.5545	0.000	2	109.0741	3.646	37	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:4:	4:	C-3:O-2:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(CCC)(OH)(H)2	C(CC[5]HH)(CC[6]H)(CHHO)	H(CCHO)	C(CCC)(OH)(H)2	C(CC[5]HH)(CC[6]H)(CHHO)	H(CCHO)	107.6980	0.049	2	107.6980	0.002	2	108.6725	0.611	6	108.6695	0.317	32	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:4:	4:	C-3:O-2:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(CCC)(OH)(H)2	C(CC[5]HH)(CC[6a]H)(CHHO)	H(CCHO)	C(CCC)(OH)(H)2	C(CC[5]HH)(CC[6a]H)(CHHO)	H(CCHO)	109.1598	0.261	4	109.1598	0.068	4	108.6725	0.611	6	108.6695	0.317	32	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:4:	4:	C-3:O-2:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(ON)(H)2	C(CHHO)(NFeO)(CH3)	H(CCHO)	C(CCN)(ON)(H)2	C(CHHO)(NFeO)(CH3)	H(CCHO)	108.8137	0.422	8	108.8137	0.178	8	108.6236	0.267	24	108.6695	0.317	32	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:4:	4:	C-3:O-2:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(ON)(H)2	C(CHHO)(NNiO)(CH3)	H(CCHO)	C(CCN)(ON)(H)2	C(CHHO)(NNiO)(CH3)	H(CCHO)	108.4173	0.533	12	108.4173	0.284	12	108.6236	0.267	24	108.6695	0.317	32	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:4:	4:	C-3:O-2:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(ON)(H)2	C(CHHO)(NPdO)(CH3)	H(CCHO)	C(CCN)(ON)(H)2	C(CHHO)(NPdO)(CH3)	H(CCHO)	108.8623	0.494	4	108.8623	0.244	4	108.6236	0.267	24	108.6695	0.317	32	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:3:4:	4:	C-3:O-2:H-1:H-1:	P-4:C-3:C-4:	C-4:	C(CCP)(OH)(H)2	C(PC[6a]2O)(CC[6a]H)(CHHO)	H(CCHO)	C(CCP)(OH)(H)2	C(PC[6a]2O)(CC[6a]H)(CHHO)	H(CCHO)	109.2120	0.051	2	109.2120	0.003	2	109.2120	0.003	2	108.6695	0.317	32	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CCH)(OH)(H)2	C(CHHO)(CH3)(H)	H(CCHO)	C(CCH)(OH)(H)2	C(CHHO)(CH3)(H)	H(CCHO)	110.7785	0.149	2	110.7785	0.022	2	112.6997	5.246	4	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CCH)(OS)(H)2	C(CCHH)(CHHO)(H)	H(CCHO)	C(CCH)(OS)(H)2	C(CCHH)(CHHO)(H)	H(CCHO)	114.6210	0.974	2	114.6210	0.949	2	112.6997	5.246	4	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(OC)(H)2	C(CCHH)(CHHO)(O)	H(CCHO)	C(CCO)(OC)(H)2	C(CCHH)(CHHO)(O)	H(CCHO)	108.8858	0.174	10	108.8858	0.030	10	109.0348	0.393	37	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(OC)(H)2	C(CC[6a]HH)(CHHO)(O)	H(CCHO)	C(CCO)(OC)(H)2	C(CC[6a]HH)(CHHO)(O)	H(CCHO)	109.1280	0.300	4	109.1280	0.090	4	109.0348	0.393	37	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(OC)(H)2	C(CHHO)(CH3)(O)	H(CCHO)	C(CCO)(OC)(H)2	C(CHHO)(CH3)(O)	H(CCHO)	108.3160	0.041	2	108.3160	0.002	2	109.0348	0.393	37	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(OC)(H)2	C(CHHO)2(O)	H(CCHO)	C(CCO)(OC)(H)2	C(CHHO)2(O)	H(CCHO)	109.5756	0.297	9	109.5756	0.088	9	109.0348	0.393	37	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(OH)(H)2	C(CCHH)(CHHO)(O)	H(CCHO)	C(CCO)(OH)(H)2	C(CCHH)(CHHO)(O)	H(CCHO)	108.7663	0.039	3	108.7663	0.002	3	109.0348	0.393	37	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(OH)(H)2	C(CC[6a]HH)(CHHO)(O)	H(CCHO)	C(CCO)(OH)(H)2	C(CC[6a]HH)(CHHO)(O)	H(CCHO)	108.7287	0.044	4	108.7287	0.002	4	109.0348	0.393	37	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(OH)(H)2	C(CHHO)(CH3)(O)	H(CCHO)	C(CCO)(OH)(H)2	C(CHHO)(CH3)(O)	H(CCHO)	106.3950	0.000	1	106.3950	0.000	1	109.0348	0.393	37	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(OS)(H)2	C(CBrHH)(CHHO)(O)	H(CCHO)	C(CCO)(OS)(H)2	C(CBrHH)(CHHO)(O)	H(CCHO)	109.6220	0.011	2	109.6220	0.000	2	109.0348	0.393	37	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(OS)(H)2	C(CClHH)(CHHO)(O)	H(CCHO)	C(CCO)(OS)(H)2	C(CClHH)(CHHO)(O)	H(CCHO)	109.6265	0.019	2	109.6265	0.000	2	109.0348	0.393	37	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:O-2:H-1:H-1:	C[3,5]-4:C-4:O-1:	C-4:	C(CC[3,5]O)(OC)(H)2	C(C[3,5]C[3,5]C[5,6]O[3])(CHHO)(O)	H(CCHO)	C(CC[3,5]O)(OC)(H)2	C(C[3,5]C[3,5]C[5,6]O[3])(CHHO)(O)	H(CCHO)	109.2670	0.018	2	109.2670	0.000	2	109.2670	0.000	2	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:O-2:H-1:H-1:	C[3]-4:C-4:O-1:	C-4:	C(CC[3]O)(OH)(H)2	C(C[3]C[3,6]2C)(CHHO)(O)	H(CCHO)	C(CC[3]O)(OH)(H)2	C(C[3]C[3,6]2C)(CHHO)(O)	H(CCHO)	109.3335	0.593	2	109.3335	0.352	2	109.3335	0.352	2	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:O-2:H-1:H-1:	C[4]-4:C-4:O-1:	C-4:	C(CC[4]O)(OC[6a])(H)2	C(C[4]C[4]2H)(CHHO)(O)	H(CCHO)	C(CC[4]O)(OC[6a])(H)2	C(C[4]C[4]2H)(CHHO)(O)	H(CCHO)	109.7895	0.032	2	109.7895	0.001	2	109.7895	0.001	2	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:O-2:H-1:H-1:	C[5,5]-4:C-4:O-1:	C-4:	C(CC[5,5]O)(OC)(H)2	C(C[5,5]C[5,5]C[5,6]O[5])(CHHO)(O)	H(CCHO)	C(CC[5,5]O)(OC)(H)2	C(C[5,5]C[5,5]C[5,6]O[5])(CHHO)(O)	H(CCHO)	109.0996	0.062	8	109.0996	0.004	8	109.1282	0.011	9	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:O-2:H-1:H-1:	C[5,5]-4:C-4:O-1:	C-4:	C(CC[5,5]O)(OH)(H)2	C(C[5,5]C[5,5]C[5,6]O[5])(CHHO)(O)	H(CCHO)	C(CC[5,5]O)(OH)(H)2	C(C[5,5]C[5,5]C[5,6]O[5])(CHHO)(O)	H(CCHO)	109.3570	0.000	1	109.3570	0.000	1	109.1282	0.011	9	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:O-2:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(OC)(H)2	C(C[5]C[5,5]O[5]O)(CHHO)(O)	H(CCHO)	C(CC[5]O)(OC)(H)2	C(C[5]C[5,5]O[5]O)(CHHO)(O)	H(CCHO)	109.1905	0.018	2	109.1905	0.000	2	109.5696	4.338	48	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:O-2:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(OC)(H)2	C(C[5]C[5,6]C[5]H)(CHHO)(O)	H(CCHO)	C(CC[5]O)(OC)(H)2	C(C[5]C[5,6]C[5]H)(CHHO)(O)	H(CCHO)	108.9135	0.028	2	108.9135	0.001	2	109.5696	4.338	48	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:O-2:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(OC)(H)2	C(C[5]C[5,6]C[5]O)(CHHO)(O)	H(CCHO)	C(CC[5]O)(OC)(H)2	C(C[5]C[5,6]C[5]O)(CHHO)(O)	H(CCHO)	110.1679	2.948	22	110.1679	8.693	22	109.5696	4.338	48	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:O-2:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(OC[5])(H)2	C(C[5]C[5]2Cl)(CHHO)(O)	H(CCHO)	C(CC[5]O)(OC[5])(H)2	C(C[5]C[5]2Cl)(CHHO)(O)	H(CCHO)	107.8155	0.054	2	107.8155	0.003	2	109.5696	4.338	48	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:O-2:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(OH)(H)2	C(C[5]C[5,6]C[5]H)(CHHO)(O)	H(CCHO)	C(CC[5]O)(OH)(H)2	C(C[5]C[5,6]C[5]H)(CHHO)(O)	H(CCHO)	108.8779	0.301	8	108.8779	0.090	8	109.5696	4.338	48	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:O-2:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(OH)(H)2	C(C[5]C[5,6]C[5]O)(CHHO)(O)	H(CCHO)	C(CC[5]O)(OH)(H)2	C(C[5]C[5,6]C[5]O)(CHHO)(O)	H(CCHO)	109.3989	0.350	12	109.3989	0.122	12	109.5696	4.338	48	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:O-2:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(OH)(H)2	C(C[6]C[6]2C)(CHHO)(O)	H(CCHO)	C(CC[6]O)(OH)(H)2	C(C[6]C[6]2C)(CHHO)(O)	H(CCHO)	107.9970	1.673	8	107.9970	2.797	8	108.3893	2.300	12	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:O-2:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(OH)(H)2	C(C[6]C[6]2O)(CHHO)(O)	H(CCHO)	C(CC[6]O)(OH)(H)2	C(C[6]C[6]2O)(CHHO)(O)	H(CCHO)	109.1737	0.823	4	109.1737	0.677	4	108.3893	2.300	12	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(SC)(H)2	C(CHHS)(CH3)(O)	H(CCHS)	C(CCO)(SC)(H)2	C(CHHS)(CH3)(O)	H(CCHS)	108.2615	0.019	2	108.2615	0.000	2	108.3275	0.006	6	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(SC)(H)2	C(CHHS)2(O)	H(CCHS)	C(CCO)(SC)(H)2	C(CHHS)2(O)	H(CCHS)	108.3605	0.071	4	108.3605	0.005	4	108.3275	0.006	6	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:S-2:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(SC)(H)2	C(C[5]C[5]2Fe)(CHHS)(O)	H(CCHS)	C(CC[5]O)(SC)(H)2	C(C[5]C[5]2Fe)(CHHS)(O)	H(CCHS)	108.6972	1.296	4	108.6972	1.680	4	109.0525	0.466	20	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:S-2:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(SC[6a])(H)2	C(C[5]C[5]2Fe)(CHHS)(O)	H(CCHS)	C(CC[5]O)(SC[6a])(H)2	C(C[5]C[5]2Fe)(CHHS)(O)	H(CCHS)	109.1413	0.461	16	109.1413	0.212	16	109.0525	0.466	20	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:1:	4:	C-3:Se-2:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(SeC)(H)2	C(C[5]C[5,6]C[5]H)(CSeHH)(O)	H(CSeCH)	C(CC[5]O)(SeC)(H)2	C(C[5]C[5,6]C[5]H)(CSeHH)(O)	H(CSeCH)	110.7955	0.033	2	110.7955	0.001	2	110.7955	0.001	2	109.2822	2.397	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:2:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(OC)(H)2	C(CC[6a]CH)(CHHO)(NO)	H(CCHO)	C(CCN)(OC)(H)2	C(CC[6a]CH)(CHHO)(NO)	H(CCHO)	108.9320	0.020	2	108.9320	0.000	2	108.9048	0.066	4	108.9048	0.066	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:2:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(ON)(H)2	C(CHHO)(CH3)(NO)	H(CCHO)	C(CCN)(ON)(H)2	C(CHHO)(CH3)(NO)	H(CCHO)	108.8775	0.441	2	108.8775	0.194	2	108.9048	0.066	4	108.9048	0.066	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(OB)(H)2	C(CHHO)(CH3)(CHH)	H(CCHO)	C(CCC)(OB)(H)2	C(CHHO)(CH3)(CHH)	H(CCHO)	109.2490	0.020	2	109.2490	0.000	2	109.5600	0.706	53	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(OC)(H)2	C(CCHH)(CHHO)(CCH)	H(CCHO)	C(CCC)(OC)(H)2	C(CCHH)(CHHO)(CCH)	H(CCHO)	109.0769	0.869	9	109.0769	0.756	9	109.5600	0.706	53	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(OC)(H)2	C(CCHH)(CHHO)(CHH)	H(CCHO)	C(CCC)(OC)(H)2	C(CCHH)(CHHO)(CHH)	H(CCHO)	109.5758	0.777	6	109.5758	0.604	6	109.5600	0.706	53	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(OC)(H)2	C(CCHO)(CHHO)(CHH)	H(CCHO)	C(CCC)(OC)(H)2	C(CCHO)(CHHO)(CHH)	H(CCHO)	109.7335	0.008	2	109.7335	0.000	2	109.5600	0.706	53	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(OC)(H)2	C(CHHN)(CHHO)(CHH)	H(CCHO)	C(CCC)(OC)(H)2	C(CHHN)(CHHO)(CHH)	H(CCHO)	110.3533	0.070	6	110.3533	0.005	6	109.5600	0.706	53	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(OC)(H)2	C(CHHO)(CF3)(CCC)	H(CCHO)	C(CCC)(OC)(H)2	C(CHHO)(CF3)(CCC)	H(CCHO)	110.1890	0.018	2	110.1890	0.000	2	109.5600	0.706	53	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(OC)(H)2	C(CHHO)(CH3)(CHH)	H(CCHO)	C(CCC)(OC)(H)2	C(CHHO)(CH3)(CHH)	H(CCHO)	109.4427	0.262	6	109.4427	0.069	6	109.5600	0.706	53	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(OH)(H)2	C(CCHH)(CHHO)(CCH)	H(CCHO)	C(CCC)(OH)(H)2	C(CCHH)(CHHO)(CCH)	H(CCHO)	108.6725	0.012	2	108.6725	0.000	2	109.5600	0.706	53	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(OH)(H)2	C(CC[5]CO)(CHHO)(CHH)	H(CCHO)	C(CCC)(OH)(H)2	C(CC[5]CO)(CHHO)(CHH)	H(CCHO)	108.7580	0.011	2	108.7580	0.000	2	109.5600	0.706	53	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(OH)(H)2	C(CC[5]HO)(CHHO)(CCH)	H(CCHO)	C(CCC)(OH)(H)2	C(CC[5]HO)(CHHO)(CCH)	H(CCHO)	109.0230	0.000	1	109.0230	0.000	1	109.5600	0.706	53	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(OH)(H)2	C(CC[6a]HH)(CHHO)(CCH)	H(CCHO)	C(CCC)(OH)(H)2	C(CC[6a]HH)(CHHO)(CCH)	H(CCHO)	108.7640	0.000	1	108.7640	0.000	1	109.5600	0.706	53	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(OH)(H)2	C(CHHO)(CH3)(CCH)	H(CCHO)	C(CCC)(OH)(H)2	C(CHHO)(CH3)(CCH)	H(CCHO)	109.6534	0.347	5	109.6534	0.120	5	109.5600	0.706	53	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(OH)(H)2	C(CHHO)2(CCH)	H(CCHO)	C(CCC)(OH)(H)2	C(CHHO)2(CCH)	H(CCHO)	109.6055	0.551	4	109.6055	0.303	4	109.5600	0.706	53	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(ON)(H)2	C(CCHH)(CHHO)(CHH)	H(CCHO)	C(CCC)(ON)(H)2	C(CCHH)(CHHO)(CHH)	H(CCHO)	112.1485	0.667	2	112.1485	0.445	2	109.5600	0.706	53	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(OSi)(H)2	C(CCCH)(CHHO)(CHH)	H(CCHO)	C(CCC)(OSi)(H)2	C(CCCH)(CHHO)(CHH)	H(CCHO)	108.9260	0.034	3	108.9260	0.001	3	109.5600	0.706	53	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:N-3:	C-4:	C(CCN)(OH)(H)2	C(CHHO)2(NPtO)	H(CCHO)	C(CCN)(OH)(H)2	C(CHHO)2(NPtO)	H(CCHO)	109.6405	0.238	2	109.6405	0.057	2	109.0583	0.495	4	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:O-2:H-1:H-1:	C-4:C-4:N-3:	C-4:	C(CCN)(OPt)(H)2	C(CHHO)2(NPtO)	H(CCHO)	C(CCN)(OPt)(H)2	C(CHHO)2(NPtO)	H(CCHO)	108.4760	0.267	2	108.4760	0.071	2	109.0583	0.495	4	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:O-2:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(OH)(H)2	C(C[5]C[5,5]C[5]H)(CHHO)(CHH)	H(CCHO)	C(CC[5]C)(OH)(H)2	C(C[5]C[5,5]C[5]H)(CHHO)(CHH)	H(CCHO)	109.4645	0.029	2	109.4645	0.001	2	109.1664	0.076	5	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:O-2:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(OH)(H)2	C(C[5]C[5]2H)(CHHO)(CCH)	H(CCHO)	C(CC[5]C)(OH)(H)2	C(C[5]C[5]2H)(CHHO)(CCH)	H(CCHO)	109.0210	0.000	1	109.0210	0.000	1	109.1664	0.076	5	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:O-2:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(OH)(H)2	C(C[5]C[5]2H)(CHHO)(CHH)	H(CCHO)	C(CC[5]C)(OH)(H)2	C(C[5]C[5]2H)(CHHO)(CHH)	H(CCHO)	108.9410	0.037	2	108.9410	0.001	2	109.1664	0.076	5	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:O-2:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(OC[6a])(H)2	C(C[6]C[6]2C)(CHHO)(CHH)	H(CCHO)	C(CC[6]C)(OC[6a])(H)2	C(C[6]C[6]2C)(CHHO)(CHH)	H(CCHO)	110.3295	1.962	2	110.3295	3.850	2	109.0176	0.846	11	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:O-2:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(OH)(H)2	C(C[6]C[6,6]C[6]H)(CHHO)(CHH)	H(CCHO)	C(CC[6]C)(OH)(H)2	C(C[6]C[6,6]C[6]H)(CHHO)(CHH)	H(CCHO)	108.5760	0.212	4	108.5760	0.045	4	109.0176	0.846	11	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:O-2:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(OH)(H)2	C(C[6]C[6]2H)(CHHO)(CCH)	H(CCHO)	C(CC[6]C)(OH)(H)2	C(C[6]C[6]2H)(CHHO)(CCH)	H(CCHO)	108.7557	0.152	3	108.7557	0.023	3	109.0176	0.846	11	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:O-2:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(OH)(H)2	C(C[6]C[6]O[6]H)(CHHO)(CCH)	H(CCHO)	C(CC[6]C)(OH)(H)2	C(C[6]C[6]O[6]H)(CHHO)(CCH)	H(CCHO)	108.9820	0.042	2	108.9820	0.002	2	109.0176	0.846	11	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(SC)(H)2	C(CHHS)2(CCC)	H(CCHS)	C(CCC)(SC)(H)2	C(CHHS)2(CCC)	H(CCHS)	108.4937	0.225	7	108.4937	0.051	7	108.4937	0.051	7	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:3:	4:	C-3:Se-2:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(SeW)(H)2	C(CSeHH)(CH3)(CHH)	H(CSeCH)	C(CCC)(SeW)(H)2	C(CSeHH)(CH3)(CHH)	H(CSeCH)	108.2080	0.000	1	108.2080	0.000	1	108.2080	0.000	1	109.3284	0.722	81	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:1:1:	4:4:4:	4:	C-3:Se-2:H-1:H-1:	C-4:C-4:C-4:	C-4:	C(CCC)(SeC)(H)2	C(CSeHH)2(CH3)	H(CSeCH)	C(CCC)(SeC)(H)2	C(CSeHH)2(CH3)	H(CSeCH)	105.7615	0.517	2	105.7615	0.267	2	105.7615	0.267	2	105.7615	0.267	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:2:1:	3:4:1:	4:	C-3:N-2:O-2:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(NC)(OC)(H)	C(CC[6a]2)(CHNO)(H)	H(CCNO)	C(CCH)(NC)(OC)(H)	C(CC[6a]2)(CHNO)(H)	H(CCNO)	113.1040	0.000	1	113.1040	0.000	1	113.1040	0.000	1	109.4659	1.389	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:2:1:	3:4:1:	4:	C-3:N-2:O-2:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(NC)(OH)(H)	C(NC[6a]C)(CHNO)(O)	H(CCNO)	C(CNO)(NC)(OH)(H)	C(NC[6a]C)(CHNO)(O)	H(CCNO)	109.5245	0.551	4	109.5245	0.303	4	109.5245	0.303	4	109.4659	1.389	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:2:1:	3:4:1:	4:	C-3:O-2:O-2:H-1:	C-3:C-4:I-1:	C-4:	C(CCI)(OC)2(H)	C(CC[6a]I)(CHOO)(I)	H(CCOO)	C(CCI)(OC)2(H)	C(CC[6a]I)(CHOO)(I)	H(CCOO)	109.1935	0.575	2	109.1935	0.330	2	109.1935	0.330	2	109.4659	1.389	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:2:1:	3:4:1:	4:	C-3:O-2:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(OC)(OH)(H)	C(C[6a]C[6a]2)(CHOO)(O)	H(CCOO)	C(CC[6a]O)(OC)(OH)(H)	C(C[6a]C[6a]2)(CHOO)(O)	H(CCOO)	109.4593	1.035	3	109.4593	1.070	3	109.4443	0.714	4	109.4659	1.389	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:2:1:	3:4:1:	4:	C-3:O-2:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(OH)2(H)	C(C[6a]C[6a]2)(CHOO)(O)	H(CCOO)	C(CC[6a]O)(OH)2(H)	C(C[6a]C[6a]2)(CHOO)(O)	H(CCOO)	109.3990	0.000	1	109.3990	0.000	1	109.4443	0.714	4	109.4659	1.389	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:2:1:	3:4:1:	4:	C-3:S-2:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(SC[6a])(OC)(H)	C(C[6a]C[6a]2)(CHOS)(O)	H(CCOS)	C(CC[6a]O)(SC[6a])(OC)(H)	C(C[6a]C[6a]2)(CHOS)(O)	H(CCOS)	108.6555	0.108	4	108.6555	0.012	4	108.6555	0.012	4	109.4659	1.389	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:2:1:	4:1:1:	4:	C-3:S-2:S-2:H-1:	C-4:O-1:O-1:	C-4:	C(COO)(SC)2(H)	C(CHSS)(O)2	H(CCSS)	C(COO)(SC)2(H)	C(CHSS)(O)2	H(CCSS)	109.8517	0.422	3	109.8517	0.178	3	109.8517	0.178	3	109.8517	0.178	3	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:2:1:	4:3:1:	4:	C-3:C-2:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(CN)(OH)(H)	C(CCHO)(NCH)(O)	H(CCCO)	C(CNO)(CN)(OH)(H)	C(CCHO)(NCH)(O)	H(CCCO)	108.1570	0.000	1	108.1570	0.000	1	108.1570	0.000	1	108.3615	0.084	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:2:1:	4:3:1:	4:	C-3:S-2:S-2:H-1:	C-4:C-3:O-1:	C-4:	C(CCO)(SC)2(H)	C(CHSS)(CNO)(O)	H(CCSS)	C(CCO)(SC)2(H)	C(CHSS)(CNO)(O)	H(CCSS)	108.5660	0.000	1	108.5660	0.000	1	108.5660	0.000	1	108.3615	0.084	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:2:1:	4:4:1:	4:	C-3:O-2:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(OC)2(H)	C(CCHH)(CHOO)(O)	H(CCOO)	C(CCO)(OC)2(H)	C(CCHH)(CHOO)(O)	H(CCOO)	108.4920	0.000	1	108.4920	0.000	1	108.4920	0.000	1	108.4920	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:3:1:	3:4:1:	4:	C-3:Se-2:S-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(SeC[6a])(SCO)(H)	C(C[6a]C[6a]2)(CSeHS)(O)	H(CSeCS)	C(CC[6a]O)(SeC[6a])(SCO)(H)	C(C[6a]C[6a]2)(CSeHS)(O)	H(CSeCS)	108.9460	0.000	1	108.9460	0.000	1	108.9460	0.000	1	108.9460	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:3:1:	4:2:1:	4:	C[6a]-3:N-2:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(NC[6a])(COO)(H)	C(CC[6a]HN)(OC[6])(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NC[6a])(COO)(H)	C(CC[6a]HN)(OC[6])(O)	H(CC[6a]CN)	108.6510	0.000	1	108.6510	0.000	1	108.6510	0.000	1	109.6876	0.244	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:3:1:	4:2:1:	4:	C[6a]-3:O-2:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(OC[6])(COO)(H)	C(CC[6a]HO)(OC)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(OC[6])(COO)(H)	C(CC[6a]HO)(OC)(O)	H(CC[6a]CO)	109.8288	0.274	5	109.8288	0.075	5	109.8171	0.106	8	109.6876	0.244	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:3:1:	4:2:1:	4:	C[6a]-3:O-2:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(OC[6a])(COO)(H)	C(CC[6a]HO)(OC)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(OC[6a])(COO)(H)	C(CC[6a]HO)(OC)(O)	H(CC[6a]CO)	109.7890	0.663	2	109.7890	0.440	2	109.8171	0.106	8	109.6876	0.244	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:3:1:	4:2:1:	4:	C[6a]-3:O-2:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(ON[6])(COO)(H)	C(CC[6a]HO)(ON[6])(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(ON[6])(COO)(H)	C(CC[6a]HO)(ON[6])(O)	H(CC[6a]CO)	109.8150	0.000	1	109.8150	0.000	1	109.8171	0.106	8	109.6876	0.244	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:3:1:	4:2:2:	4:	C[6a]-3:S-2:C-3:H-1:	C-4:N-2:O-2:	C-4:	C(C[6a]C[6a]2)(SC[6a])(CNO)(H)	C(CC[6a]HS)(NS)(OC)	H(CC[6a]CS)	C(C[6a]C[6a]2)(SC[6a])(CNO)(H)	C(CC[6a]HS)(NS)(OC)	H(CC[6a]CS)	107.5840	0.000	1	107.5840	0.000	1	107.5840	0.000	1	107.5840	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:3:1:	4:3:1:	4:	C[6a]-3:N-2:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(NN[6])(CCH)(H)	C(CC[6a]HN)(CHH)(H)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NN[6])(CCH)(H)	C(CC[6a]HN)(CHH)(H)	H(CC[6a]CN)	105.7600	0.000	1	105.7600	0.000	1	105.7600	0.000	1	108.5908	2.755	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:3:1:	4:3:1:	4:	C[6a]-3:O-2:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(OC[5])(CCH)(H)	C(CC[6a]HO)(CHH)(H)	H(CC[6a]CO)	C(C[6a]C[6a]2)(OC[5])(CCH)(H)	C(CC[6a]HO)(CHH)(H)	H(CC[6a]CO)	108.6490	0.000	1	108.6490	0.000	1	109.3170	0.892	2	108.5908	2.755	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:3:1:	4:3:1:	4:	C[6a]-3:O-2:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(OC[6a])(CCH)(H)	C(CC[6a]HO)(CCH)(H)	H(CC[6a]CO)	C(C[6a]C[6a]2)(OC[6a])(CCH)(H)	C(CC[6a]HO)(CCH)(H)	H(CC[6a]CO)	109.9850	0.000	1	109.9850	0.000	1	109.3170	0.892	2	108.5908	2.755	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:3:1:	4:3:1:	4:	C[6a]-3:O-2:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(OC[6a])(CNO)(H)	C(CC[6a]HO)(NCH)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(OC[6a])(CNO)(H)	C(CC[6a]HO)(NCH)(O)	H(CC[6a]CO)	109.2800	0.332	2	109.2800	0.110	2	109.2800	0.110	2	108.5908	2.755	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:4:1:	3:4:1:	4:	C-3:N-2:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(NC[6a])(CH3)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	C(CC[6a]O)(NC[6a])(CH3)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	109.2290	0.000	1	109.2290	0.000	1	109.2290	0.000	1	109.6673	1.200	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:4:1:	3:4:1:	4:	C-3:O-2:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(OC[6a])(CH3)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	C(CC[6a]O)(OC[6a])(CH3)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	110.1585	0.221	2	110.1585	0.049	2	109.4547	1.511	3	109.6673	1.200	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:4:1:	3:4:1:	4:	C-3:O-2:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(ON[5])(CHHN)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	C(CC[6a]O)(ON[5])(CHHN)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	108.0470	0.000	1	108.0470	0.000	1	109.4547	1.511	3	109.6673	1.200	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:4:1:	3:4:1:	4:	C-3:O-2:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(OC[6a])(CH3)(H)	C(N[5]C[5]2)(CCHO)(O)	H(CCCO)	C(CN[5]O)(OC[6a])(CH3)(H)	C(N[5]C[5]2)(CCHO)(O)	H(CCCO)	110.5840	0.244	3	110.5840	0.059	3	110.5840	0.059	3	109.6673	1.200	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:4:1:	3:4:1:	4:	C-3:S-2:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(SC[6a])(CH3)(H)	C(C[6a]C[6a]2)(CCHS)(O)	H(CCCS)	C(CC[6a]O)(SC[6a])(CH3)(H)	C(C[6a]C[6a]2)(CCHS)(O)	H(CCCS)	107.7790	0.000	1	107.7790	0.000	1	107.7790	0.000	1	109.6673	1.200	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:4:1:	3:4:1:	4:	C-3:Se-2:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(SeC[6a])(CCHS)(H)	C(C[6a]C[6a]2)(CSeCH)(O)	H(CSeCC)	C(CC[6a]O)(SeC[6a])(CCHS)(H)	C(C[6a]C[6a]2)(CSeCH)(O)	H(CSeCC)	109.8820	0.000	1	109.8820	0.000	1	109.8820	0.000	1	109.6673	1.200	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:2:4:1:	3:4:2:	4:	C-3:O-2:C-4:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(OC[6a])(CHHO)(H)	C(C[6a]C[6a]2)(CCHO)(NO)	H(CCCO)	C(CC[6a]N)(OC[6a])(CHHO)(H)	C(C[6a]C[6a]2)(CCHO)(NO)	H(CCCO)	108.0960	0.000	1	108.0960	0.000	1	108.0960	0.000	1	108.0960	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	2:4:1:	4:	C-3:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CCC)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	C(CCC)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	109.8795	0.015	2	109.8795	0.000	2	109.5052	0.086	6	109.4939	2.382	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	2:4:1:	4:	C-3:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)2(H)2	C(OC[6])(CCHH)(O)	H(CCCH)	C(COO)2(H)2	C(OC[6])(CCHH)(O)	H(CCCH)	109.3180	0.060	4	109.3180	0.004	4	109.5052	0.086	6	109.4939	2.382	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	2:4:1:	4:	C-3:N-3:H-1:H-1:	N-2:C-4:O-1:	C-4:	C(CNO)(NCC)(H)2	C(NC[5])(CHHN)(O)	H(CCHN)	C(CNO)(NCC)(H)2	C(NC[5])(CHHN)(O)	H(CCHN)	108.8645	0.008	2	108.8645	0.000	2	108.8645	0.000	2	109.4939	2.382	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	2:4:1:	4:	C-3:N-3:H-1:H-1:	O-2:C-4:H-1:	C-4:	C(CHO)(NCC)(H)2	C(OC[3,3])(CHHN)(H)	H(CCHN)	C(CHO)(NCC)(H)2	C(OC[3,3])(CHHN)(H)	H(CCHN)	112.6570	6.768	2	112.6570	45.812	2	112.6570	45.812	2	109.4939	2.382	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	2:4:1:	4:	C-3:N-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(NCC)(H)2	C(OGa[3x5])(CHHN)(O)	H(CCHN)	C(COO)(NCC)(H)2	C(OGa[3x5])(CHHN)(O)	H(CCHN)	109.1253	0.113	3	109.1253	0.013	3	109.0065	0.061	13	109.4939	2.382	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	2:4:1:	4:	C-3:N-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(NCC)(H)2	C(OGa[5,5])(CHHN)(O)	H(CCHN)	C(COO)(NCC)(H)2	C(OGa[5,5])(CHHN)(O)	H(CCHN)	109.2940	0.040	2	109.2940	0.002	2	109.0065	0.061	13	109.4939	2.382	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	2:4:1:	4:	C-3:N-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(NCC)(H)2	C(OGa[5,6])(CHHN)(O)	H(CCHN)	C(COO)(NCC)(H)2	C(OGa[5,6])(CHHN)(O)	H(CCHN)	108.9615	0.019	2	108.9615	0.000	2	109.0065	0.061	13	109.4939	2.382	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	2:4:1:	4:	C-3:N-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(NCC)(H)2	C(OIn[5,5])(CHHN)(O)	H(CCHN)	C(COO)(NCC)(H)2	C(OIn[5,5])(CHHN)(O)	H(CCHN)	108.5310	0.027	2	108.5310	0.001	2	109.0065	0.061	13	109.4939	2.382	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	2:4:1:	4:	C-3:N-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(NCH)(H)2	C(OC[5,6])(CHHN)(O)	H(CCHN)	C(COO)(NCH)(H)2	C(OC[5,6])(CHHN)(O)	H(CCHN)	109.1235	0.063	2	109.1235	0.004	2	109.0065	0.061	13	109.4939	2.382	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	2:4:1:	4:	C-3:N-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(COO)(NCH)(H)2	C(OC[6a])(CHHN)(O)	H(CCHN)	C(COO)(NCH)(H)2	C(OC[6a])(CHHN)(O)	H(CCHN)	108.9440	0.010	2	108.9440	0.000	2	109.0065	0.061	13	109.4939	2.382	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	2:4:1:	4:	N-3:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(NC[6]C)(COO)(H)2	C(OGa[5])(CHHN)(O)	H(CCHN)	C(NC[6]C)(COO)(H)2	C(OGa[5])(CHHN)(O)	H(CCHN)	109.5140	0.297	4	109.5140	0.088	4	109.5140	0.088	4	109.4939	2.382	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	2:4:1:	4:	P-3:C-3:H-1:H-1:	P-2:C-4:H-1:	C-4:	C(PC[6a]2)(CHP)(H)2	C(PC[6a])(CHHP)(H)	H(CCHP)	C(PC[6a]2)(CHP)(H)2	C(PC[6a])(CHHP)(H)	H(CCHP)	109.7740	0.052	4	109.7740	0.003	4	109.7740	0.003	4	109.4939	2.382	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	2:4:2:	4:	C-3:C-3:H-1:H-1:	N-2:C-4:S-2:	C-4:	C(CC[6a]N)(CNS)(H)2	C(NC[6a])(CCHH)(SC)	H(CCCH)	C(CC[6a]N)(CNS)(H)2	C(NC[6a])(CCHH)(SC)	H(CCCH)	110.4137	0.112	6	110.4137	0.012	6	110.4137	0.012	6	110.4137	0.012	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	2:4:3:	4:	C-3:N-3:H-1:H-1:	O-2:C-4:C-3:	C-4:	C(CCO)(NCC)(H)2	C(OC[6a])(CHHN)(CHH)	H(CCHN)	C(CCO)(NCC)(H)2	C(OC[6a])(CHHN)(CHH)	H(CCHN)	109.4060	0.161	5	109.4060	0.026	5	109.4060	0.026	5	109.4060	0.026	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	2:4:4:	4:	C-3:C-3:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(CCN)(CNO)(H)2	C(NC[6a])(CCHH)(CH3)	H(CCCH)	C(CCN)(CNO)(H)2	C(NC[6a])(CCHH)(CH3)	H(CCCH)	110.1727	0.220	3	110.1727	0.049	3	109.0989	2.624	20	108.9268	2.349	24	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	2:4:4:	4:	C-3:C-3:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(CCN)(CNO)(H)2	C(NC[6a])(CCl2H)(CCHH)	H(CCCH)	C(CCN)(CNO)(H)2	C(NC[6a])(CCl2H)(CCHH)	H(CCCH)	108.6700	4.228	2	108.6700	17.880	2	109.0989	2.624	20	108.9268	2.349	24	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	2:4:4:	4:	C-3:C-3:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(CCN)(CNS)(H)2	C(NN[5a])(CCHH)(CH3)	H(CCCH)	C(CCN)(CNS)(H)2	C(NN[5a])(CCHH)(CH3)	H(CCCH)	109.4215	0.018	2	109.4215	0.000	2	109.0989	2.624	20	108.9268	2.349	24	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	2:4:4:	4:	C-3:C-3:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(CCN)2(H)2	C(NC[6a])(CCHH)(CC3)	H(CCCH)	C(CCN)2(H)2	C(NC[6a])(CCHH)(CC3)	H(CCCH)	107.2523	0.041	4	107.2523	0.002	4	109.0989	2.624	20	108.9268	2.349	24	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	2:4:4:	4:	C-3:C-3:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(CCN)2(H)2	C(NC[6a])(CCHH)(CH3)	H(CCCH)	C(CCN)2(H)2	C(NC[6a])(CCHH)(CH3)	H(CCCH)	109.5033	1.108	7	109.5033	1.229	7	109.0989	2.624	20	108.9268	2.349	24	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	2:4:4:	4:	C-3:C-3:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(CC[6a]N)(CCN)(H)2	C(NC[6a])(CCHH)(CH3)	H(CCCH)	C(CC[6a]N)(CCN)(H)2	C(NC[6a])(CCHH)(CH3)	H(CCCH)	109.8730	2.116	2	109.8730	4.476	2	109.0989	2.624	20	108.9268	2.349	24	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	2:4:4:	4:	P-3:C-3:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(PClC)(CCN)(H)2	C(NC[6a])(CHHP)(CC3)	H(CCHP)	C(PClC)(CCN)(H)2	C(NC[6a])(CHHP)(CC3)	H(CCHP)	108.0660	0.455	4	108.0660	0.207	4	108.0660	0.207	4	108.9268	2.349	24	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:2:4:	4:	C-3:C-3:H-1:H-1:	C-3:S-2:C-4:	C-4:	C(CCS)(COO)(H)2	C(CC[6a]H)(SC[5a])(CCHH)	H(CCCH)	C(CCS)(COO)(H)2	C(CC[6a]H)(SC[5a])(CCHH)	H(CCCH)	109.0855	0.005	2	109.0855	0.000	2	109.0855	0.000	2	110.5066	0.629	61	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:2:4:	4:	C-3:C-3:H-1:H-1:	C[5a]-3:N-2:C-4:	C-4:	C(CC[5a]C)(CC[5a]N)(H)2	C(C[5a]C[5a]O[5a])(NC[6a])(CCHH)	H(CCCH)	C(CC[5a]C)(CC[5a]N)(H)2	C(C[5a]C[5a]O[5a])(NC[6a])(CCHH)	H(CCCH)	110.8095	0.033	2	110.8095	0.001	2	110.8095	0.001	2	110.5066	0.629	61	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:2:4:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]C)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	H(CCCH)	C(CC[6a]C)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	H(CCCH)	111.3505	0.021	2	111.3505	0.000	2	110.6337	0.523	53	110.5066	0.629	61	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:2:4:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]C)(CC[6a]N)(H)2	C(C[6a]C[6a]N[6a])(NC[6a])(CCHH)	H(CCCH)	C(CC[6a]C)(CC[6a]N)(H)2	C(C[6a]C[6a]N[6a])(NC[6a])(CCHH)	H(CCCH)	110.2968	0.149	4	110.2968	0.022	4	110.6337	0.523	53	110.5066	0.629	61	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:2:4:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]N)(CCN)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	H(CCCH)	C(CC[6a]N)(CCN)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	H(CCCH)	110.6900	0.223	5	110.6900	0.050	5	110.6337	0.523	53	110.5066	0.629	61	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:2:4:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]N)(CCN)(H)2	C(C[6a]C[6a]N[6a])(NC[6a])(CCHH)	H(CCCH)	C(CC[6a]N)(CCN)(H)2	C(C[6a]C[6a]N[6a])(NC[6a])(CCHH)	H(CCCH)	110.2660	3.291	2	110.2660	10.830	2	110.6337	0.523	53	110.5066	0.629	61	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:2:4:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]N)(CNO)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	H(CCCH)	C(CC[6a]N)(CNO)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	H(CCCH)	110.5483	0.887	17	110.5483	0.786	17	110.6337	0.523	53	110.5066	0.629	61	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:2:4:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]N)(CNS)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	H(CCCH)	C(CC[6a]N)(CNS)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	H(CCCH)	110.3941	0.082	7	110.3941	0.007	7	110.6337	0.523	53	110.5066	0.629	61	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:2:4:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]N)2(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	H(CCCH)	C(CC[6a]N)2(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	H(CCCH)	110.8522	0.173	16	110.8522	0.030	16	110.6337	0.523	53	110.5066	0.629	61	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:2:4:	4:	C-3:C-3:H-1:H-1:	N[6]-3:N-2:C-4:	C-4:	C(CN[6]N)(CN[6]O)(H)2	C(N[6]C[6]2)(NC[6a])(CCHH)	H(CCCH)	C(CN[6]N)(CN[6]O)(H)2	C(N[6]C[6]2)(NC[6a])(CCHH)	H(CCCH)	109.6810	0.013	2	109.6810	0.000	2	109.6810	0.000	2	110.5066	0.629	61	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:2:4:	4:	C-3:N-3:H-1:H-1:	C-3:S-2:C-4:	C-4:	C(CCS)(NCS)(H)2	C(CC[6a]H)(SC[6a])(CHHN)	H(CCHN)	C(CCS)(NCS)(H)2	C(CC[6a]H)(SC[6a])(CHHN)	H(CCHN)	109.0835	0.037	2	109.0835	0.001	2	109.0835	0.001	2	110.5066	0.629	61	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C-3:C-3:H-1:H-1:	C[5]-3:C-3:C-4:	C-4:	C(CC[5]C)(CCO)(H)2	C(C[5]C[5]2)(CC[6a]H)(CCHH)	H(CCCH)	C(CC[5]C)(CCO)(H)2	C(C[5]C[5]2)(CC[6a]H)(CCHH)	H(CCCH)	108.2395	0.037	2	108.2395	0.001	2	108.2395	0.001	2	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C-3:C-3:H-1:H-1:	C[5]-3:C[6a]-3:C-4:	C-4:	C(CC[6a]C[5])(CCH)(H)2	C(C[5]C[5,6a]O[5])(C[6a]C[6a]2)(CCHH)	H(CCCH)	C(CC[6a]C[5])(CCH)(H)2	C(C[5]C[5,6a]O[5])(C[6a]C[6a]2)(CCHH)	H(CCCH)	108.3050	0.031	4	108.3050	0.001	4	108.6645	0.311	6	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C-3:C-3:H-1:H-1:	C[5]-3:C[6a]-3:C-4:	C-4:	C(CC[6a]C[5])(CC[6a]O)(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)	H(CCCH)	C(CC[6a]C[5])(CC[6a]O)(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)	H(CCCH)	109.3835	0.012	2	109.3835	0.000	2	108.6645	0.311	6	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C-3:C-3:H-1:H-1:	C[5a]-3:C-3:C-4:	C-4:	C(CC[5a]C)(CC[5a]N)(H)2	C(C[5a]C[5a]O[5a])(CC[6a]H)(CCHH)	H(CCCH)	C(CC[5a]C)(CC[5a]N)(H)2	C(C[5a]C[5a]O[5a])(CC[6a]H)(CCHH)	H(CCCH)	110.8080	0.027	2	110.8080	0.001	2	110.8080	0.001	2	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C-3:C-3:H-1:H-1:	C[5a]-3:C[5]-3:C-4:	C-4:	C(CC[5a]C[5])(CCH)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	H(CCCH)	C(CC[5a]C[5])(CCH)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	H(CCCH)	108.7160	0.016	2	108.7160	0.000	2	108.6950	0.001	4	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C-3:C-3:H-1:H-1:	C[5a]-3:C[5]-3:C-4:	C-4:	C(CC[5a]C[5])(COO)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	H(CCCH)	C(CC[5a]C[5])(COO)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	H(CCCH)	108.6740	0.021	2	108.6740	0.000	2	108.6950	0.001	4	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(CC[5a]2)(COO)(H)2	C(C[5a]C[5a]2)2(CCHH)	H(CCCH)	C(CC[5a]2)(COO)(H)2	C(C[5a]C[5a]2)2(CCHH)	H(CCCH)	109.1680	0.000	1	109.1680	0.000	1	109.1680	0.000	1	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C-3:C-3:H-1:H-1:	C[6]-3:C[5]-3:C-4:	C-4:	C(CC[5]C[6])(CCS)(H)2	C(C[6]C[3,4,4,6]C[6])(C[5]C[5,6a]C[5])(CCHH)	H(CCCH)	C(CC[5]C[6])(CCS)(H)2	C(C[6]C[3,4,4,6]C[6])(C[5]C[5,6a]C[5])(CCHH)	H(CCCH)	108.5785	0.021	2	108.5785	0.000	2	108.5785	0.000	2	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]H)(CCHH)	H(CCCH)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]H)(CCHH)	H(CCCH)	108.4430	0.000	1	108.4430	0.000	1	109.5160	1.401	27	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]2)(CCHH)	H(CCCH)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]2)(CCHH)	H(CCCH)	110.0943	1.172	4	110.0943	1.373	4	109.5160	1.401	27	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)	H(CCCH)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)	H(CCCH)	109.1613	0.424	6	109.1613	0.180	6	109.5160	1.401	27	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]S)(CCHH)	H(CCCH)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]S)(CCHH)	H(CCCH)	108.4597	0.482	4	108.4597	0.232	4	109.5160	1.401	27	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CCN)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	H(CCCH)	C(CC[6a]C)(CCN)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	H(CCCH)	109.6600	0.052	2	109.6600	0.003	2	109.5160	1.401	27	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CC[6]C)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	H(CCCH)	C(CC[6a]C)(CC[6]C)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	H(CCCH)	107.9300	0.016	2	107.9300	0.000	2	109.5160	1.401	27	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	H(CCCH)	C(CC[6a]C)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	H(CCCH)	111.3735	0.018	2	111.3735	0.000	2	109.5160	1.401	27	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CC[6a]N)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]H)(CCHH)	H(CCCH)	C(CC[6a]C)(CC[6a]N)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]H)(CCHH)	H(CCCH)	110.2823	0.102	3	110.2823	0.010	3	109.5160	1.401	27	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	H(CCCH)	C(CC[6a]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	H(CCCH)	110.9500	2.085	2	110.9500	4.345	2	109.5160	1.401	27	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(COO)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	H(CCCH)	C(CC[6a]C)(COO)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	H(CCCH)	108.6310	0.000	1	108.6310	0.000	1	109.5160	1.401	27	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C[5]-3:C-4:	C-4:	C(CC[6a]C[5])(CCH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)	H(CCCH)	C(CC[6a]C[5])(CCH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)	H(CCCH)	109.0923	1.592	3	109.0923	2.535	3	108.5614	1.796	5	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C[5]-3:C-4:	C-4:	C(CC[6a]C[5])(COO)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)	H(CCCH)	C(CC[6a]C[5])(COO)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)	H(CCCH)	107.7650	0.013	2	107.7650	0.000	2	108.5614	1.796	5	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(CCN)(H)2	C(C[6a]C[6a]2)(NC[6a]Mo)(CCHH)	H(CCCH)	C(CC[6a]N)(CCN)(H)2	C(C[6a]C[6a]2)(NC[6a]Mo)(CCHH)	H(CCCH)	109.3075	0.060	2	109.3075	0.004	2	109.3075	0.004	2	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(NCS)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CHHN)	H(CCHN)	C(CC[6a]C)(NCS)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CHHN)	H(CCHN)	109.3692	0.394	4	109.3692	0.155	4	109.3848	0.094	6	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(NC[6a]H)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CHHN)	H(CCHN)	C(CC[6a]C)(NC[6a]H)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CHHN)	H(CCHN)	109.4160	0.040	2	109.4160	0.002	2	109.3848	0.094	6	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C-3:N-3:H-1:H-1:	C[6a]-3:C[6]-3:C-4:	C-4:	C(CC[6a]C[6])(NC[6a]S)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2)(CHHN)	H(CCHN)	C(CC[6a]C[6])(NC[6a]S)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2)(CHHN)	H(CCHN)	109.7025	0.013	2	109.7025	0.000	2	109.7025	0.000	2	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC[5a]2)(H)2	C(C[5a]C[5a]N[5a])2(CC[5a]HH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC[5a]2)(H)2	C(C[5a]C[5a]N[5a])2(CC[5a]HH)	H(CC[5a]CH)	108.6746	0.400	7	108.6746	0.160	7	108.6746	0.160	7	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C[6a]-3:C-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CC[5]2)(H)2	C(C[5]N[5]O[5])2(CC[6a]HH)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[5]2)(H)2	C(C[5]N[5]O[5])2(CC[6a]HH)	H(CC[6a]CH)	108.6799	0.420	9	108.6799	0.177	9	108.6799	0.177	9	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C[6a]-3:C-3:H-1:H-1:	C[5]-3:C[6]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CC[5]C[6])(H)2	C(C[5]N[5]S[5])(C[6]C[6]N[6])(CC[6a]HH)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[5]C[6])(H)2	C(C[5]N[5]S[5])(C[6]C[6]N[6])(CC[6a]HH)	H(CC[6a]CH)	108.2477	0.267	4	108.2477	0.071	4	108.2477	0.071	4	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[5]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CC[6a]C[5])(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]HH)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]C[5])(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]HH)	H(CC[6a]CH)	108.2816	0.296	8	108.2816	0.087	8	108.2816	0.087	8	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	N-3:C-3:H-1:H-1:	C-3:N-3:C-4:	C-4:	C(NC[6a]H)(CCN)(H)2	C(CC[6a]H)(NC[6a]C)(CHHN)	H(CCHN)	C(NC[6a]H)(CCN)(H)2	C(CC[6a]H)(NC[6a]C)(CHHN)	H(CCHN)	109.0405	0.011	2	109.0405	0.000	2	109.0405	0.000	2	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:3:4:	4:	P-3:C-3:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(PC[6a]2)(CC[6]N)(H)2	C(C[6]C[6]N[6])(NC[6a]Fe)(CHHP)	H(CCHP)	C(PC[6a]2)(CC[6]N)(H)2	C(C[6]C[6]N[6])(NC[6a]Fe)(CHHP)	H(CCHP)	109.9830	0.028	2	109.9830	0.001	2	109.9830	0.001	2	109.0262	0.868	91	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:Br-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)2(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	H(CBrCC)	C(CC[6a]O)2(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	H(CBrCC)	110.1792	0.249	4	110.1792	0.062	4	110.1792	0.062	4	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:Br-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCO)(CNO)(Br)(H)	C(NC[6a]H)(CBrCH)(O)	H(CBrCC)	C(CCO)(CNO)(Br)(H)	C(NC[6a]H)(CBrCH)(O)	H(CBrCC)	109.0310	0.000	1	109.0310	0.000	1	109.0310	0.000	1	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:F-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCC)(F)(H)	C(C[6a]C[6a]2)(CCFH)(O)	H(CCCF)	C(CC[6a]O)(CCC)(F)(H)	C(C[6a]C[6a]2)(CCFH)(O)	H(CCCF)	109.6035	0.182	2	109.6035	0.033	2	111.6822	20.308	6	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:F-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)2(F)(H)	C(C[6a]C[6a]2)(CCFH)(O)	H(CCCF)	C(CC[6a]O)2(F)(H)	C(C[6a]C[6a]2)(CCFH)(O)	H(CCCF)	112.7215	5.433	4	112.7215	29.515	4	111.6822	20.308	6	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:F-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCO)(CNO)(F)(H)	C(NC[6a]H)(CCFH)(O)	H(CCCF)	C(CCO)(CNO)(F)(H)	C(NC[6a]H)(CCFH)(O)	H(CCCF)	108.1490	0.000	1	108.1490	0.000	1	108.1490	0.000	1	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:Cl-1:	C-4:	C(CClC)(CCH)(H)2	C(CC[6a]O)(CCHH)(Cl)	H(CCCH)	C(CClC)(CCH)(H)2	C(CC[6a]O)(CCHH)(Cl)	H(CCCH)	108.6552	0.185	4	108.6552	0.034	4	108.6552	0.034	4	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCC)(CCH)(H)2	C(CC[5]H)(CCHH)(H)	H(CCCH)	C(CCC)(CCH)(H)2	C(CC[5]H)(CCHH)(H)	H(CCCH)	109.4550	0.006	2	109.4550	0.000	2	108.7617	1.693	45	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCC)(CCH)(H)2	C(CC[6a]N)(CCHH)(H)	H(CCCH)	C(CCC)(CCH)(H)2	C(CC[6a]N)(CCHH)(H)	H(CCCH)	106.4025	0.025	2	106.4025	0.001	2	108.7617	1.693	45	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(CCO)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	C(CCH)(CCO)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	108.9677	0.022	4	108.9677	0.000	4	108.7617	1.693	45	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(COO)(H)2	C(CC[6a]N)(CCHH)(H)	H(CCCH)	C(CCH)(COO)(H)2	C(CC[6a]N)(CCHH)(H)	H(CCCH)	109.0675	0.021	2	109.0675	0.000	2	108.7617	1.693	45	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)2(H)2	C(CAlSi)(CCHH)(H)	H(CCCH)	C(CCH)2(H)2	C(CAlSi)(CCHH)(H)	H(CCCH)	106.6184	0.028	7	106.6184	0.001	7	108.7617	1.693	45	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)2(H)2	C(CBiSi)(CCHH)(H)	H(CCCH)	C(CCH)2(H)2	C(CBiSi)(CCHH)(H)	H(CCCH)	108.2560	0.014	2	108.2560	0.000	2	108.7617	1.693	45	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)2(H)2	C(CC[5]C)(CCHH)(H)	H(CCCH)	C(CCH)2(H)2	C(CC[5]C)(CCHH)(H)	H(CCCH)	108.6855	0.052	2	108.6855	0.003	2	108.7617	1.693	45	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)2(H)2	C(CC[5]H)(CCHH)(H)	H(CCCH)	C(CCH)2(H)2	C(CC[5]H)(CCHH)(H)	H(CCCH)	109.4748	0.035	4	109.4748	0.001	4	108.7617	1.693	45	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)2(H)2	C(CC[5a]H)(CCHH)(H)	H(CCCH)	C(CCH)2(H)2	C(CC[5a]H)(CCHH)(H)	H(CCCH)	109.2670	0.006	2	109.2670	0.000	2	108.7617	1.693	45	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)2(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	C(CCH)2(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	108.1965	0.026	2	108.1965	0.001	2	108.7617	1.693	45	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CC[5]O)(CCH)(H)2	C(CC[5]H)(CCHH)(H)	H(CCCH)	C(CC[5]O)(CCH)(H)2	C(CC[5]H)(CCHH)(H)	H(CCCH)	109.2310	0.017	2	109.2310	0.000	2	108.7617	1.693	45	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CC[6a]C)(CCH)(H)2	C(CC[6a]2)(CCHH)(H)	H(CCCH)	C(CC[6a]C)(CCH)(H)2	C(CC[6a]2)(CCHH)(H)	H(CCCH)	110.9815	0.947	4	110.9815	0.896	4	108.7617	1.693	45	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CN[6]C)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	C(CN[6]C)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	109.2855	0.191	8	109.2855	0.036	8	108.7617	1.693	45	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CN[6]O)(CCH)(H)2	C(CC[6]H)(CCHH)(H)	H(CCCH)	C(CN[6]O)(CCH)(H)2	C(CC[6]H)(CCHH)(H)	H(CCCH)	109.4235	0.016	2	109.4235	0.000	2	108.7617	1.693	45	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(CCC)(H)2	C(C[5]C[5]2)(CCHH)(H)	H(CCCH)	C(CC[5]H)(CCC)(H)2	C(C[5]C[5]2)(CCHH)(H)	H(CCCH)	106.3683	1.634	10	106.3683	2.669	10	106.3683	2.669	10	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(COO)(H)2	C(C[5a]C[5a]2)(CCHH)(O)	H(CCCH)	C(CC[5a]O)(COO)(H)2	C(C[5a]C[5a]2)(CCHH)(O)	H(CCCH)	109.4760	0.000	1	109.4760	0.000	1	109.3729	0.016	8	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)2(H)2	C(C[5a]C[5a]N[5a])(CCHH)(O)	H(CCCH)	C(CC[5a]O)2(H)2	C(C[5a]C[5a]N[5a])(CCHH)(O)	H(CCCH)	109.3581	0.128	7	109.3581	0.016	7	109.3729	0.016	8	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(CC[6]H)(CCH)(H)2	C(C[6]C[6]2)(CCHH)(H)	H(CCCH)	C(CC[6]H)(CCH)(H)2	C(C[6]C[6]2)(CCHH)(H)	H(CCCH)	109.0260	0.006	2	109.0260	0.000	2	109.0260	0.000	2	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C[6]-3:C-4:O-1:	C-4:	C(CC[6]O)(CCC)(H)2	C(C[6]C[6]2)(CCHH)(O)	H(CCCH)	C(CC[6]O)(CCC)(H)2	C(C[6]C[6]2)(CCHH)(O)	H(CCCH)	109.2430	0.013	2	109.2430	0.000	2	109.2430	0.000	2	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.7013	1.609	6	108.7013	2.589	6	108.6986	1.986	41	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]C[5])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]C[5])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	109.3830	0.000	1	109.3830	0.000	1	108.6986	1.986	41	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.6947	0.070	6	108.6947	0.005	6	108.6986	1.986	41	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.9950	0.083	4	108.9950	0.007	4	108.6986	1.986	41	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCN)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CCN)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.3215	0.056	2	108.3215	0.003	2	108.6986	1.986	41	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CC[5]C)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CC[5]C)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.8418	0.193	4	108.8418	0.037	4	108.6986	1.986	41	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CN[6]C)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CN[6]C)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.4871	1.560	8	108.4871	2.434	8	108.6986	1.986	41	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]O)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.9375	0.119	4	108.9375	0.014	4	108.6986	1.986	41	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)2(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]O)2(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.5410	3.076	6	108.5410	9.464	6	108.6986	1.986	41	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCC)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CCC)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	109.1714	0.205	16	109.1714	0.042	16	109.3365	1.377	104	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCH)(CNO)(H)2	C(NC[5]H)(CCHH)(O)	H(CCCH)	C(CCH)(CNO)(H)2	C(NC[5]H)(CCHH)(O)	H(CCCH)	109.1265	0.088	2	109.1265	0.008	2	109.3365	1.377	104	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCH)(CNO)(H)2	C(NC[6,6]H)(CCHH)(O)	H(CCCH)	C(CCH)(CNO)(H)2	C(NC[6,6]H)(CCHH)(O)	H(CCCH)	109.0800	0.000	1	109.0800	0.000	1	109.3365	1.377	104	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CCH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	109.2245	0.012	2	109.2245	0.000	2	109.3365	1.377	104	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCN)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	C(CCN)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	109.2580	1.136	12	109.2580	1.291	12	109.3365	1.377	104	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCN)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CCN)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	108.5679	1.630	11	108.5679	2.656	11	109.3365	1.377	104	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCO)(CNO)(H)2	C(NC[5]H)(CCHH)(O)	H(CCCH)	C(CCO)(CNO)(H)2	C(NC[5]H)(CCHH)(O)	H(CCCH)	109.2370	0.021	2	109.2370	0.000	2	109.3365	1.377	104	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCO)(CNO)(H)2	C(NC[6a]2)(CCHH)(O)	H(CCCH)	C(CCO)(CNO)(H)2	C(NC[6a]2)(CCHH)(O)	H(CCCH)	108.5870	0.000	1	108.5870	0.000	1	109.3365	1.377	104	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCO)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CCO)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	108.8319	1.775	18	108.8319	3.152	18	109.3365	1.377	104	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]N)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	C(CC[6a]N)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	110.0072	1.097	16	110.0072	1.204	16	109.3365	1.377	104	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]N)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CC[6a]N)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	110.0115	0.023	2	110.0115	0.001	2	109.3365	1.377	104	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CHN)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	C(CHN)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	109.5690	0.000	1	109.5690	0.000	1	109.3365	1.377	104	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)2(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	C(CNO)2(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	110.0679	0.021	7	110.0679	0.000	7	109.3365	1.377	104	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)2(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CNO)2(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	109.7624	0.427	13	109.7624	0.182	13	109.3365	1.377	104	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	N-3:C-4:S-1:	C-4:	C(CCN)(CNS)(H)2	C(NC[5a]H)(CCHH)(S)	H(CCCH)	C(CCN)(CNS)(H)2	C(NC[5a]H)(CCHH)(S)	H(CCCH)	109.4340	0.000	1	109.4340	0.000	1	110.4046	0.208	7	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	N-3:C-4:S-1:	C-4:	C(CC[6a]N)(CNS)(H)2	C(NC[6a]C)(CCHH)(S)	H(CCCH)	C(CC[6a]N)(CNS)(H)2	C(NC[6a]C)(CCHH)(S)	H(CCCH)	110.3445	0.025	2	110.3445	0.001	2	110.4046	0.208	7	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	N-3:C-4:S-1:	C-4:	C(CNS)2(H)2	C(NC[6a]C)(CCHH)(S)	H(CCCH)	C(CNS)2(H)2	C(NC[6a]C)(CCHH)(S)	H(CCCH)	110.6773	0.012	4	110.6773	0.000	4	110.4046	0.208	7	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CN[5a]O)(CSiC)(H)2	C(N[5a]C[5a,6a]2)(CCHH)(O)	H(CCCH)	C(CN[5a]O)(CSiC)(H)2	C(N[5a]C[5a,6a]2)(CCHH)(O)	H(CCCH)	108.8620	0.000	1	108.8620	0.000	1	109.3279	0.088	9	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CN[5a]O)2(H)2	C(N[5a]C[5a,6a]N[5a])(CCHH)(O)	H(CCCH)	C(CN[5a]O)2(H)2	C(N[5a]C[5a,6a]N[5a])(CCHH)(O)	H(CCCH)	109.1573	0.013	3	109.1573	0.000	3	109.3279	0.088	9	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CN[5a]O)2(H)2	C(N[5a]C[5a]N[5a])(CCHH)(O)	H(CCCH)	C(CN[5a]O)2(H)2	C(N[5a]C[5a]N[5a])(CCHH)(O)	H(CCCH)	109.5234	0.230	5	109.5234	0.053	5	109.3279	0.088	9	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]N)(CN[6]O)(H)2	C(N[6]C[6]2)(CCHH)(O)	H(CCCH)	C(CN[6]N)(CN[6]O)(H)2	C(N[6]C[6]2)(CCHH)(O)	H(CCCH)	109.7500	0.024	2	109.7500	0.001	2	109.7022	0.360	6	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(CCH)(H)2	C(N[6]C[6]2)(CCHH)(O)	H(CCCH)	C(CN[6]O)(CCH)(H)2	C(N[6]C[6]2)(CCHH)(O)	H(CCCH)	109.3190	0.047	2	109.3190	0.002	2	109.7022	0.360	6	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(CCO)(H)2	C(N[6]C[6]2)(CCHH)(O)	H(CCCH)	C(CN[6]O)(CCO)(H)2	C(N[6]C[6]2)(CCHH)(O)	H(CCCH)	110.0375	1.128	2	110.0375	1.272	2	109.7022	0.360	6	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:C-3:H-1:O-1:	C-3:C-4:H-1:	C-4:	C(CCH)(CHH)(H)(O)	C(CC[6]H)(CCHO)(H)	H(CCCO)	C(CCH)(CHH)(H)(O)	C(CC[6]H)(CCHO)(H)	H(CCCO)	109.5040	0.000	1	109.5040	0.000	1	109.5040	0.000	1	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	C-3:C-4:Cl-1:	C-4:	C(CClC)(NCH)(H)2	C(CC[6a]H)(CHHN)(Cl)	H(CCHN)	C(CClC)(NCH)(H)2	C(CC[6a]H)(CHHN)(Cl)	H(CCHN)	108.9633	0.133	6	108.9633	0.018	6	108.9633	0.018	6	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(NCC)(H)2	C(CC[5a]2)(CHHN)(H)	H(CCHN)	C(CCH)(NCC)(H)2	C(CC[5a]2)(CHHN)(H)	H(CCHN)	109.2900	0.206	4	109.2900	0.042	4	109.4938	1.306	39	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(NCC)(H)2	C(CC[5a]C)(CHHN)(H)	H(CCHN)	C(CCH)(NCC)(H)2	C(CC[5a]C)(CHHN)(H)	H(CCHN)	107.8335	0.080	4	107.8335	0.006	4	109.4938	1.306	39	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(NCC)(H)2	C(CC[5a]H)(CHHN)(H)	H(CCHN)	C(CCH)(NCC)(H)2	C(CC[5a]H)(CHHN)(H)	H(CCHN)	109.1305	0.033	2	109.1305	0.001	2	109.4938	1.306	39	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(NCC)(H)2	C(CC[6a]H)(CHHN)(H)	H(CCHN)	C(CCH)(NCC)(H)2	C(CC[6a]H)(CHHN)(H)	H(CCHN)	110.1545	1.590	11	110.1545	2.530	11	109.4938	1.306	39	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(NCN)(H)2	C(CC[6a]H)(CHHN)(H)	H(CCHN)	C(CCH)(NCN)(H)2	C(CC[6a]H)(CHHN)(H)	H(CCHN)	109.5910	0.000	1	109.5910	0.000	1	109.4938	1.306	39	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(NCS)(H)2	C(CC[5]H)(CHHN)(H)	H(CCHN)	C(CCH)(NCS)(H)2	C(CC[5]H)(CHHN)(H)	H(CCHN)	109.0270	0.216	4	109.0270	0.046	4	109.4938	1.306	39	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(NCS)(H)2	C(CC[5a]C)(CHHN)(H)	H(CCHN)	C(CCH)(NCS)(H)2	C(CC[5a]C)(CHHN)(H)	H(CCHN)	109.8157	0.108	4	109.8157	0.012	4	109.4938	1.306	39	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(NCS)(H)2	C(CC[5a]H)(CHHN)(H)	H(CCHN)	C(CCH)(NCS)(H)2	C(CC[5a]H)(CHHN)(H)	H(CCHN)	108.5435	0.008	2	108.5435	0.000	2	109.4938	1.306	39	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(NCS)(H)2	C(CC[6a]C)(CHHN)(H)	H(CCHN)	C(CCH)(NCS)(H)2	C(CC[6a]C)(CHHN)(H)	H(CCHN)	109.3543	0.335	3	109.3543	0.112	3	109.4938	1.306	39	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(NCS)(H)2	C(CC[6a]H)(CHHN)(H)	H(CCHN)	C(CCH)(NCS)(H)2	C(CC[6a]H)(CHHN)(H)	H(CCHN)	110.5010	0.776	2	110.5010	0.603	2	109.4938	1.306	39	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(NCS)(H)2	C(CC[6a]N)(CHHN)(H)	H(CCHN)	C(CCH)(NCS)(H)2	C(CC[6a]N)(CHHN)(H)	H(CCHN)	110.3440	0.520	2	110.3440	0.271	2	109.4938	1.306	39	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	C[3]-3:C-4:H-1:	C-4:	C(CC[3]H)(NHS)(H)2	C(C[3]C[3]2)(CHHN)(H)	H(CCHN)	C(CC[3]H)(NHS)(H)2	C(C[3]C[3]2)(CHHN)(H)	H(CCHN)	108.7985	0.033	2	108.7985	0.001	2	108.7985	0.001	2	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(NCC)(H)2	C(C[5]C[5]N[5])(CHHN)(H)	H(CCHN)	C(CC[5]H)(NCC)(H)2	C(C[5]C[5]N[5])(CHHN)(H)	H(CCHN)	108.7580	0.040	2	108.7580	0.002	2	109.0185	0.092	4	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(NHS)(H)2	C(C[5]C[5]2)(CHHN)(H)	H(CCHN)	C(CC[5]H)(NHS)(H)2	C(C[5]C[5]2)(CHHN)(H)	H(CCHN)	109.2790	0.042	2	109.2790	0.002	2	109.0185	0.092	4	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	C[5a]-3:C-4:H-1:	C-4:	C(CC[5a]H)(NC[6]H)(H)2	C(C[5a]C[5a]S[5a])(CHHN)(H)	H(CCHN)	C(CC[5a]H)(NC[6]H)(H)2	C(C[5a]C[5a]S[5a])(CHHN)(H)	H(CCHN)	108.9385	4.291	2	108.9385	18.416	2	108.9385	18.416	2	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(NCH)(H)2	C(C[5a]C[5a]S[5a])(CHHN)(O)	H(CCHN)	C(CC[5a]O)(NCH)(H)2	C(C[5a]C[5a]S[5a])(CHHN)(O)	H(CCHN)	109.5670	0.011	2	109.5670	0.000	2	109.8222	0.087	4	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(NHS)(H)2	C(C[5a]C[5a]2)(CHHN)(O)	H(CCHN)	C(CC[5a]O)(NHS)(H)2	C(C[5a]C[5a]2)(CHHN)(O)	H(CCHN)	110.0775	0.025	2	110.0775	0.001	2	109.8222	0.087	4	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(NCC)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	H(CCHN)	C(CC[6a]O)(NCC)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	H(CCHN)	108.5470	0.548	3	108.5470	0.300	3	109.1561	0.192	20	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(NCH)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	H(CCHN)	C(CC[6a]O)(NCH)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	H(CCHN)	109.4870	0.085	5	109.4870	0.007	5	109.1561	0.192	20	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(NC[5a]S)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	H(CCHN)	C(CC[6a]O)(NC[5a]S)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	H(CCHN)	109.1435	0.012	2	109.1435	0.000	2	109.1561	0.192	20	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	H(CCHN)	C(CC[6a]O)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	H(CCHN)	108.7532	0.215	4	108.7532	0.046	4	109.1561	0.192	20	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(NC[6a]H)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	H(CCHN)	C(CC[6a]O)(NC[6a]H)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	H(CCHN)	109.4577	0.057	6	109.4577	0.003	6	109.1561	0.192	20	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(NCC)(H)2	C(NC[5]H)(CHHN)(O)	H(CCHN)	C(CNO)(NCC)(H)2	C(NC[5]H)(CHHN)(O)	H(CCHN)	108.7155	0.016	2	108.7155	0.000	2	108.8589	0.289	89	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(NCC)(H)2	C(NC[6]H)(CHHN)(O)	H(CCHN)	C(CNO)(NCC)(H)2	C(NC[6]H)(CHHN)(O)	H(CCHN)	109.3905	0.053	2	109.3905	0.003	2	108.8589	0.289	89	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(NCC)(H)2	C(NC[6a]C)(CHHN)(O)	H(CCHN)	C(CNO)(NCC)(H)2	C(NC[6a]C)(CHHN)(O)	H(CCHN)	109.3825	0.084	10	109.3825	0.007	10	108.8589	0.289	89	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(NCC)(H)2	C(NC[6a]H)(CHHN)(O)	H(CCHN)	C(CNO)(NCC)(H)2	C(NC[6a]H)(CHHN)(O)	H(CCHN)	108.8515	0.349	32	108.8515	0.122	32	108.8589	0.289	89	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(NCH)(H)2	C(NC[5a]H)(CHHN)(O)	H(CCHN)	C(CNO)(NCH)(H)2	C(NC[5a]H)(CHHN)(O)	H(CCHN)	108.7195	0.202	4	108.7195	0.041	4	108.8589	0.289	89	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(NCH)(H)2	C(NC[6]H)(CHHN)(O)	H(CCHN)	C(CNO)(NCH)(H)2	C(NC[6]H)(CHHN)(O)	H(CCHN)	108.8280	0.014	2	108.8280	0.000	2	108.8589	0.289	89	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(NCH)(H)2	C(NC[6a]H)(CHHN)(O)	H(CCHN)	C(CNO)(NCH)(H)2	C(NC[6a]H)(CHHN)(O)	H(CCHN)	108.6475	0.734	31	108.6475	0.539	31	108.8589	0.289	89	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(NCH)(H)2	C(NC[6a]Pt)(CHHN)(O)	H(CCHN)	C(CNO)(NCH)(H)2	C(NC[6a]Pt)(CHHN)(O)	H(CCHN)	109.1935	0.055	4	109.1935	0.003	4	108.8589	0.289	89	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(NHH)(H)2	C(NC[5a]H)(CHHN)(O)	H(CCHN)	C(CNO)(NHH)(H)2	C(NC[5a]H)(CHHN)(O)	H(CCHN)	108.8895	0.005	2	108.8895	0.000	2	108.8589	0.289	89	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(NCH)(H)2	C(N[5]C[5]2)(CHHN)(O)	H(CCHN)	C(CN[5]O)(NCH)(H)2	C(N[5]C[5]2)(CHHN)(O)	H(CCHN)	108.6132	0.840	8	108.6132	0.705	8	108.6132	0.705	8	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(NCC)(H)2	C(N[6]C[6]2)(CHHN)(O)	H(CCHN)	C(CN[6]O)(NCC)(H)2	C(N[6]C[6]2)(CHHN)(O)	H(CCHN)	109.2840	0.254	19	109.2840	0.064	19	109.4215	0.706	35	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(NCH)(H)2	C(N[6]C[6]2)(CHHN)(O)	H(CCHN)	C(CN[6]O)(NCH)(H)2	C(N[6]C[6]2)(CHHN)(O)	H(CCHN)	109.8913	2.012	6	109.8913	4.048	6	109.4215	0.706	35	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(NCN)(H)2	C(N[6]C[6]2)(CHHN)(O)	H(CCHN)	C(CN[6]O)(NCN)(H)2	C(N[6]C[6]2)(CHHN)(O)	H(CCHN)	109.5255	0.205	8	109.5255	0.042	8	109.4215	0.706	35	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:N-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(NCS)(H)2	C(N[6]C[6]2)(CHHN)(O)	H(CCHN)	C(CN[6]O)(NCS)(H)2	C(N[6]C[6]2)(CHHN)(O)	H(CCHN)	108.9020	0.011	2	108.9020	0.000	2	109.4215	0.706	35	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:S-3:H-1:H-1:	C[5a]-3:C-4:H-1:	C-4:	C(CC[5a]H)(SNiC)(H)2	C(C[5a]N[5a]2)(CHHS)(H)	H(CCHS)	C(CC[5a]H)(SNiC)(H)2	C(C[5a]N[5a]2)(CHHS)(H)	H(CCHS)	112.4830	2.899	2	112.4830	8.405	2	112.4830	8.405	2	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:S-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(SCC)(H)2	C(C[6a]C[6a]2)(CHHS)(O)	H(CCHS)	C(CC[6a]O)(SCC)(H)2	C(C[6a]C[6a]2)(CHHS)(O)	H(CCHS)	109.6275	0.016	2	109.6275	0.000	2	109.9213	0.115	4	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C-3:S-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(SC[6a]O)(H)2	C(C[6a]C[6a]2)(CHHS)(O)	H(CCHS)	C(CC[6a]O)(SC[6a]O)(H)2	C(C[6a]C[6a]2)(CHHS)(O)	H(CCHS)	110.2150	0.021	2	110.2150	0.000	2	109.9213	0.115	4	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[5]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	109.0765	0.067	2	109.0765	0.005	2	110.1642	3.899	6	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[5]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5]N[5])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5]N[5])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	112.0165	3.016	2	112.0165	9.095	2	110.1642	3.899	6	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[5]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]N[5]O[5])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]N[5]O[5])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	109.3995	0.011	2	109.3995	0.000	2	110.1642	3.899	6	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a,6])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(O)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a,6])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(O)	H(CC[5a]CH)	108.8502	0.117	4	108.8502	0.014	4	108.7794	1.479	30	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(O)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(O)	H(CC[5a]CH)	108.4445	0.013	4	108.4445	0.000	4	108.7794	1.479	30	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5a]C[5a]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(O)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(O)	H(CC[5a]CH)	108.7135	0.008	2	108.7135	0.000	2	108.7794	1.479	30	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5a]C[5a]N[5a])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(O)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(O)	H(CC[5a]CH)	108.5420	0.000	1	108.5420	0.000	1	108.7794	1.479	30	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5a]C[5a]O[5a])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(O)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(O)	H(CC[5a]CH)	108.7845	0.415	8	108.7845	0.172	8	108.7794	1.479	30	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5a]C[5a]S[5a])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(O)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(O)	H(CC[5a]CH)	109.1410	0.000	1	109.1410	0.000	1	108.7794	1.479	30	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5a]N[5a,6a]N[5a])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(O)	H(CC[5a]CH)	C(C[5a]N[5a,6a]N[5a])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(O)	H(CC[5a]CH)	109.1060	0.294	4	109.1060	0.086	4	108.7794	1.479	30	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5a]N[5a]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(O)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(O)	H(CC[5a]CH)	108.8593	0.453	4	108.8593	0.205	4	108.7794	1.479	30	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5a]N[5a]S[5a])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(O)	H(CC[5a]CH)	C(C[5a]N[5a]S[5a])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(O)	H(CC[5a]CH)	108.4780	6.282	2	108.4780	39.463	2	108.7794	1.479	30	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[5a]-3:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6]O)(H)2	C(N[6]C[6]2)(CC[5a]HH)(O)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN[6]O)(H)2	C(N[6]C[6]2)(CC[5a]HH)(O)	H(CC[5a]CH)	109.2092	1.035	5	109.2092	1.071	5	109.2092	1.071	5	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6]-3:C-3:Br-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]C[6]N[6])(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CC[6]BrH)(O)	H(CC[6]BrC)	C(C[6]C[6]N[6])(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CC[6]BrH)(O)	H(CC[6]BrC)	108.2650	0.000	1	108.2650	0.000	1	108.2650	0.000	1	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]C[6]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	109.0650	0.055	2	109.0650	0.003	2	109.0528	0.001	4	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]C[6]O[6])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6]O[6])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	109.0405	0.013	2	109.0405	0.000	2	109.0528	0.001	4	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:Cl-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]O)(Cl)(H)	C(C[6a]C[6a]2)(CC[6a]ClH)(O)	H(CC[6a]ClC)	C(C[6a]C[6a]2)(CC[6a]O)(Cl)(H)	C(C[6a]C[6a]2)(CC[6a]ClH)(O)	H(CC[6a]ClC)	108.2840	0.000	1	108.2840	0.000	1	108.2840	0.000	1	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:F-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]O)(F)(H)	C(C[6a]C[6a]2)(CC[6a]FH)(O)	H(CC[6a]CF)	C(C[6a]C[6a]2)(CC[6a]O)(F)(H)	C(C[6a]C[6a]2)(CC[6a]FH)(O)	H(CC[6a]CF)	109.3295	0.340	2	109.3295	0.116	2	109.3295	0.116	2	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:F-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[5]O)(F)(H)	C(N[5]C[5]2)(CC[6a]FH)(O)	H(CC[6a]CF)	C(C[6a]C[6a]2)(CN[5]O)(F)(H)	C(N[5]C[5]2)(CC[6a]FH)(O)	H(CC[6a]CF)	110.3130	0.000	1	110.3130	0.000	1	110.3130	0.000	1	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(CC[5]H)(H)2	C(C[5]Se[5]C[5])(CC[6a]HH)(H)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[5]H)(H)2	C(C[5]Se[5]C[5])(CC[6a]HH)(H)	H(CC[6a]CH)	108.8905	0.054	2	108.8905	0.003	2	108.8905	0.003	2	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(O)	H(CC[6a]CH)	109.5425	0.217	2	109.5425	0.047	2	109.0089	0.658	8	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(CC[6a]HH)(O)	H(CC[6a]CH)	108.7657	1.118	4	108.7657	1.249	4	109.0089	0.658	8	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C(C[5a]N[5a]S[5a])(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C(C[5a]N[5a]S[5a])(CC[6a]HH)(O)	H(CC[6a]CH)	108.9615	0.050	2	108.9615	0.003	2	109.0089	0.658	8	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6]H)(H)2	C(C[6]C[5a,6]C[6])(CC[6a]HH)(H)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6]H)(H)2	C(C[6]C[5a,6]C[6])(CC[6a]HH)(H)	H(CC[6a]CH)	108.4760	0.136	2	108.4760	0.018	2	108.8168	0.145	6	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6]H)(H)2	C(C[6]C[6]2)(CC[6a]HH)(H)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6]H)(H)2	C(C[6]C[6]2)(CC[6a]HH)(H)	H(CC[6a]CH)	108.9873	0.345	4	108.9873	0.119	4	108.8168	0.145	6	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C[6]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6]O)(H)2	C(C[6]C[6]2)(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6]O)(H)2	C(C[6]C[6]2)(CC[6a]HH)(O)	H(CC[6a]CH)	108.7190	0.025	2	108.7190	0.001	2	108.7190	0.001	2	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[5a,6a]C[6a])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[5a,6a]C[6a])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(O)	H(CC[6a]CH)	108.6500	0.006	2	108.6500	0.000	2	108.6271	0.134	68	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(O)	H(CC[6a]CH)	108.6294	0.377	64	108.6294	0.142	64	108.6271	0.134	68	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]N[6a])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]N[6a])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(O)	H(CC[6a]CH)	108.5290	0.034	2	108.5290	0.001	2	108.6271	0.134	68	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(H)2	C(NB[5x3,5x5,20x6]H)(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNO)(H)2	C(NB[5x3,5x5,20x6]H)(CC[6a]HH)(O)	H(CC[6a]CH)	109.4565	0.005	2	109.4565	0.000	2	109.4565	0.000	2	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[5]O)(H)2	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CN[5]O)(H)2	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	H(CC[6a]CH)	109.3287	0.704	4	109.3287	0.496	4	109.3153	0.218	13	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[5]O)(H)2	C(N[5]C[5,6a]C[5])(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CN[5]O)(H)2	C(N[5]C[5,6a]C[5])(CC[6a]HH)(O)	H(CC[6a]CH)	109.5540	0.000	1	109.5540	0.000	1	109.3153	0.218	13	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[5]O)(H)2	C(N[5]C[5]2)(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CN[5]O)(H)2	C(N[5]C[5]2)(CC[6a]HH)(O)	H(CC[6a]CH)	109.3713	0.414	6	109.3713	0.172	6	109.3153	0.218	13	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[5]O)(H)2	C(N[5]N[5]S[5])(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CN[5]O)(H)2	C(N[5]N[5]S[5])(CC[6a]HH)(O)	H(CC[6a]CH)	109.0010	0.004	2	109.0010	0.000	2	109.3153	0.218	13	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[5a]O)(H)2	C(N[5a]C[5a,6a]N[5a])(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CN[5a]O)(H)2	C(N[5a]C[5a,6a]N[5a])(CC[6a]HH)(O)	H(CC[6a]CH)	109.4930	0.033	2	109.4930	0.001	2	109.3650	0.022	4	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[5a]O)(H)2	C(N[5a]C[5a]2)(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CN[5a]O)(H)2	C(N[5a]C[5a]2)(CC[6a]HH)(O)	H(CC[6a]CH)	109.2370	0.004	2	109.2370	0.000	2	109.3650	0.022	4	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	N[6,6]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[6,6]O)(H)2	C(N[6,6]C[3x6]C[6,6])(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CN[6,6]O)(H)2	C(N[6,6]C[3x6]C[6,6])(CC[6a]HH)(O)	H(CC[6a]CH)	109.0230	0.182	4	109.0230	0.033	4	109.0230	0.033	4	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[6]O)(H)2	C(N[6]C[6,6]C[6])(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CN[6]O)(H)2	C(N[6]C[6,6]C[6])(CC[6a]HH)(O)	H(CC[6a]CH)	108.8950	0.141	3	108.8950	0.020	3	108.9630	0.174	21	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[6]O)(H)2	C(N[6]C[6]2)(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CN[6]O)(H)2	C(N[6]C[6]2)(CC[6a]HH)(O)	H(CC[6a]CH)	108.8992	0.417	16	108.8992	0.174	16	108.9630	0.174	21	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[6]O)(H)2	C(N[6]C[6]O[6])(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CN[6]O)(H)2	C(N[6]C[6]O[6])(CC[6a]HH)(O)	H(CC[6a]CH)	109.5750	0.021	2	109.5750	0.000	2	108.9630	0.174	21	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	N[6]-3:C-4:S-1:	C-4:	C(C[6a]C[6a]2)(CN[6]S)(H)2	C(N[6]C[6]2)(CC[6a]HH)(S)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CN[6]S)(H)2	C(N[6]C[6]2)(CC[6a]HH)(S)	H(CC[6a]CH)	108.4080	0.139	3	108.4080	0.019	3	108.4080	0.019	3	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:C-3:H-1:O-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]N[6a])(CC[6a]O)(H)(O)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(O)	H(CC[6a]CO)	C(C[6a]C[6a]N[6a])(CC[6a]O)(H)(O)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(O)	H(CC[6a]CO)	107.6660	0.000	1	107.6660	0.000	1	107.6660	0.000	1	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(NC[3x6]C[6a])(CCH)(H)2	C(CC[6a]H)(CHHN)(H)	H(CCHN)	C(NC[3x6]C[6a])(CCH)(H)2	C(CC[6a]H)(CHHN)(H)	H(CCHN)	109.3360	0.007	2	109.3360	0.000	2	109.1194	0.219	34	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(NC[5,6]C)(CCH)(H)2	C(CC[6a]H)(CHHN)(H)	H(CCHN)	C(NC[5,6]C)(CCH)(H)2	C(CC[6a]H)(CHHN)(H)	H(CCHN)	108.5720	0.000	1	108.5720	0.000	1	109.1194	0.219	34	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(NC[5]H)(CCH)(H)2	C(CC[6a]H)(CHHN)(H)	H(CCHN)	C(NC[5]H)(CCH)(H)2	C(CC[6a]H)(CHHN)(H)	H(CCHN)	108.7545	0.018	2	108.7545	0.000	2	109.1194	0.219	34	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(NC[5a]C)(CCH)(H)2	C(CC[5]H)(CHHN)(H)	H(CCHN)	C(NC[5a]C)(CCH)(H)2	C(CC[5]H)(CHHN)(H)	H(CCHN)	109.0105	0.019	2	109.0105	0.000	2	109.1194	0.219	34	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(NC[5a]S)(CCH)(H)2	C(CC[6a]C)(CHHN)(H)	H(CCHN)	C(NC[5a]S)(CCH)(H)2	C(CC[6a]C)(CHHN)(H)	H(CCHN)	108.9605	0.012	2	108.9605	0.000	2	109.1194	0.219	34	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(NC[6,6]C[6a])(CCH)(H)2	C(CC[6a]H)(CHHN)(H)	H(CCHN)	C(NC[6,6]C[6a])(CCH)(H)2	C(CC[6a]H)(CHHN)(H)	H(CCHN)	108.4320	0.010	2	108.4320	0.000	2	109.1194	0.219	34	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(NC[6a]C)(CCH)(H)2	C(CC[6a]C)(CHHN)(H)	H(CCHN)	C(NC[6a]C)(CCH)(H)2	C(CC[6a]C)(CHHN)(H)	H(CCHN)	108.2320	0.000	1	108.2320	0.000	1	109.1194	0.219	34	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(NC[6a]C)(CCH)(H)2	C(CC[6a]H)(CHHN)(H)	H(CCHN)	C(NC[6a]C)(CCH)(H)2	C(CC[6a]H)(CHHN)(H)	H(CCHN)	109.0730	0.018	2	109.0730	0.000	2	109.1194	0.219	34	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(NC[6a]H)(CCH)(H)2	C(CC[6]C)(CHHN)(H)	H(CCHN)	C(NC[6a]H)(CCH)(H)2	C(CC[6]C)(CHHN)(H)	H(CCHN)	109.6302	0.099	4	109.6302	0.010	4	109.1194	0.219	34	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(NC[6a]H)(CCH)(H)2	C(CC[6a]C)(CHHN)(H)	H(CCHN)	C(NC[6a]H)(CCH)(H)2	C(CC[6a]C)(CHHN)(H)	H(CCHN)	110.2390	0.020	2	110.2390	0.000	2	109.1194	0.219	34	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(NC[6a]H)(CCH)(H)2	C(CN[5]H)(CHHN)(H)	H(CCHN)	C(NC[6a]H)(CCH)(H)2	C(CN[5]H)(CHHN)(H)	H(CCHN)	109.1250	0.025	2	109.1250	0.001	2	109.1194	0.219	34	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(NC[6a]S)(CCH)(H)2	C(CC[5a]C)(CHHN)(H)	H(CCHN)	C(NC[6a]S)(CCH)(H)2	C(CC[5a]C)(CHHN)(H)	H(CCHN)	108.6305	0.029	2	108.6305	0.001	2	109.1194	0.219	34	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(NC[6a]S)(CCH)(H)2	C(CC[6a]C)(CHHN)(H)	H(CCHN)	C(NC[6a]S)(CCH)(H)2	C(CC[6a]C)(CHHN)(H)	H(CCHN)	109.1612	0.276	10	109.1612	0.076	10	109.1194	0.219	34	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(NC[6a]2)(CC[5]H)(H)2	C(C[5]C[5]2)(CHHN)(H)	H(CCHN)	C(NC[6a]2)(CC[5]H)(H)2	C(C[5]C[5]2)(CHHN)(H)	H(CCHN)	108.9320	0.031	2	108.9320	0.001	2	108.9320	0.001	2	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(NC[5a]H)(CNO)(H)2	C(NC[6a]H)(CHHN)(O)	H(CCHN)	C(NC[5a]H)(CNO)(H)2	C(NC[6a]H)(CHHN)(O)	H(CCHN)	108.6840	0.000	1	108.6840	0.000	1	109.2352	0.555	46	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(NC[6a]C)(CNO)(H)2	C(NC[6a]C)(CHHN)(O)	H(CCHN)	C(NC[6a]C)(CNO)(H)2	C(NC[6a]C)(CHHN)(O)	H(CCHN)	109.3275	0.122	12	109.3275	0.015	12	109.2352	0.555	46	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(NC[6a]C)(CNO)(H)2	C(NC[6a]H)(CHHN)(O)	H(CCHN)	C(NC[6a]C)(CNO)(H)2	C(NC[6a]H)(CHHN)(O)	H(CCHN)	107.9640	1.292	6	107.9640	1.669	6	109.2352	0.555	46	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(NC[6a]H)(CNO)(H)2	C(NC[6a]H)(CHHN)(O)	H(CCHN)	C(NC[6a]H)(CNO)(H)2	C(NC[6a]H)(CHHN)(O)	H(CCHN)	109.4757	0.750	3	109.4757	0.562	3	109.2352	0.555	46	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(NNiC)(CNO)(H)2	C(NC[6a]Ni)(CHHN)(O)	H(CCHN)	C(NNiC)(CNO)(H)2	C(NC[6a]Ni)(CHHN)(O)	H(CCHN)	109.7375	0.204	6	109.7375	0.042	6	109.2352	0.555	46	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(NPdC)(CNO)(H)2	C(NC[6a]C)(CHHN)(O)	H(CCHN)	C(NPdC)(CNO)(H)2	C(NC[6a]C)(CHHN)(O)	H(CCHN)	109.9495	0.070	4	109.9495	0.005	4	109.2352	0.555	46	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(NPdC)(CNO)(H)2	C(NC[6a]H)(CHHN)(O)	H(CCHN)	C(NPdC)(CNO)(H)2	C(NC[6a]H)(CHHN)(O)	H(CCHN)	109.9205	0.029	2	109.9205	0.001	2	109.2352	0.555	46	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(NPdC)(CNO)(H)2	C(NC[6a]Pd)(CHHN)(O)	H(CCHN)	C(NPdC)(CNO)(H)2	C(NC[6a]Pd)(CHHN)(O)	H(CCHN)	109.3180	0.016	2	109.3180	0.000	2	109.2352	0.555	46	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(NPtC)(CNO)(H)2	C(NC[6a]Pt)(CHHN)(O)	H(CCHN)	C(NPtC)(CNO)(H)2	C(NC[6a]Pt)(CHHN)(O)	H(CCHN)	109.1294	0.151	10	109.1294	0.023	10	109.2352	0.555	46	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(NC[3x6]H)(CN[5]O)(H)2	C(N[5]C[5]2)(CHHN)(O)	H(CCHN)	C(NC[3x6]H)(CN[5]O)(H)2	C(N[5]C[5]2)(CHHN)(O)	H(CCHN)	109.7630	0.027	2	109.7630	0.001	2	109.7630	0.001	2	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(NC[6a]C)(CN[6]O)(H)2	C(N[6]C[6]2)(CHHN)(O)	H(CCHN)	C(NC[6a]C)(CN[6]O)(H)2	C(N[6]C[6]2)(CHHN)(O)	H(CCHN)	109.3740	0.117	9	109.3740	0.014	9	109.4775	0.064	11	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N-3:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(NC[6a]H)(CN[6]O)(H)2	C(N[6]C[6,6a]C[6])(CHHN)(O)	H(CCHN)	C(NC[6a]H)(CN[6]O)(H)2	C(N[6]C[6,6a]C[6])(CHHN)(O)	H(CCHN)	109.9435	0.019	2	109.9435	0.000	2	109.4775	0.064	11	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[5]-3:C-3:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(N[5]C[5]2)(CC[5]H)(H)2	C(C[5]C[5,5]C[5])(CN[5]HH)(H)	H(CN[5]CH)	C(N[5]C[5]2)(CC[5]H)(H)2	C(C[5]C[5,5]C[5])(CN[5]HH)(H)	H(CN[5]CH)	109.2975	0.025	2	109.2975	0.001	2	109.2975	0.001	2	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[5]-3:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(N[5]C[5]2)(CC[5a]O)(H)2	C(C[5a]C[5a]N[5a])(CN[5]HH)(O)	H(CN[5]CH)	C(N[5]C[5]2)(CC[5a]O)(H)2	C(C[5a]C[5a]N[5a])(CN[5]HH)(O)	H(CN[5]CH)	108.9465	0.105	4	108.9465	0.011	4	108.9465	0.011	4	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[5]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(N[5]C[5,6]C[5])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[5]HH)(O)	H(CN[5]CH)	C(N[5]C[5,6]C[5])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[5]HH)(O)	H(CN[5]CH)	109.1877	0.478	3	109.1877	0.228	3	109.2269	0.046	48	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[5]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(N[5]C[5,6a]N[5])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[5]HH)(O)	H(CN[5]CH)	C(N[5]C[5,6a]N[5])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[5]HH)(O)	H(CN[5]CH)	109.3577	0.112	3	109.3577	0.013	3	109.2269	0.046	48	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[5]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(N[5]C[5]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[5]HH)(O)	H(CN[5]CH)	C(N[5]C[5]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[5]HH)(O)	H(CN[5]CH)	109.1664	0.223	27	109.1664	0.050	27	109.2269	0.046	48	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[5]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(N[5]C[5]S[5])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[5]HH)(O)	H(CN[5]CH)	C(N[5]C[5]S[5])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[5]HH)(O)	H(CN[5]CH)	109.3213	0.096	13	109.3213	0.009	13	109.2269	0.046	48	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[5]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(N[5]N[5]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[5]HH)(O)	H(CN[5]CH)	C(N[5]N[5]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[5]HH)(O)	H(CN[5]CH)	109.2930	0.031	2	109.2930	0.001	2	109.2269	0.046	48	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[5]-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(N[5]C[5]2)(CNO)(H)2	C(NC[6a]Ni)(CN[5]HH)(O)	H(CN[5]CH)	C(N[5]C[5]2)(CNO)(H)2	C(NC[6a]Ni)(CN[5]HH)(O)	H(CN[5]CH)	109.4069	0.328	8	109.4069	0.107	8	109.0268	0.459	38	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[5]-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(N[5]C[5]2)(CNO)(H)2	C(NC[6a]Pd)(CN[5]HH)(O)	H(CN[5]CH)	C(N[5]C[5]2)(CNO)(H)2	C(NC[6a]Pd)(CN[5]HH)(O)	H(CN[5]CH)	108.9254	0.713	30	108.9254	0.509	30	109.0268	0.459	38	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[5]-3:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(N[5]C[5]2)(CN[5]O)(H)2	C(N[5]C[5,6a]C[5])(CN[5]HH)(O)	H(CN[5]CH)	C(N[5]C[5]2)(CN[5]O)(H)2	C(N[5]C[5,6a]C[5])(CN[5]HH)(O)	H(CN[5]CH)	109.6810	0.013	2	109.6810	0.000	2	109.3822	0.121	4	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[5]-3:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(N[5]C[5]2)(CN[5]O)(H)2	C(N[5]C[5]2)(CN[5]HH)(O)	H(CN[5]CH)	C(N[5]C[5]2)(CN[5]O)(H)2	C(N[5]C[5]2)(CN[5]HH)(O)	H(CN[5]CH)	109.0835	0.067	2	109.0835	0.005	2	109.3822	0.121	4	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[5]-3:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(N[5]C[5,6a]C[5])(CN[6]O)(H)2	C(N[6]C[6,6a]2)(CN[5]HH)(O)	H(CN[5]CH)	C(N[5]C[5,6a]C[5])(CN[6]O)(H)2	C(N[6]C[6,6a]2)(CN[5]HH)(O)	H(CN[5]CH)	109.5820	0.099	2	109.5820	0.010	2	109.4278	0.035	4	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[5]-3:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(N[5]C[5]2)(CN[6]O)(H)2	C(N[6]C[6]2)(CN[5]HH)(O)	H(CN[5]CH)	C(N[5]C[5]2)(CN[6]O)(H)2	C(N[6]C[6]2)(CN[5]HH)(O)	H(CN[5]CH)	109.2735	0.033	2	109.2735	0.001	2	109.4278	0.035	4	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[5a]-3:C-3:Br-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(N[5a]C[5a]N[5a])(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CN[5a]BrH)(O)	H(CN[5a]BrC)	C(N[5a]C[5a]N[5a])(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CN[5a]BrH)(O)	H(CN[5a]BrC)	108.9930	0.000	1	108.9930	0.000	1	108.9930	0.000	1	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[5a]-3:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(N[5a]C[5a]N[5a])(CC[5a]O)(H)2	C(C[5a]C[5a]O[5a])(CN[5a]HH)(O)	H(CN[5a]CH)	C(N[5a]C[5a]N[5a])(CC[5a]O)(H)2	C(C[5a]C[5a]O[5a])(CN[5a]HH)(O)	H(CN[5a]CH)	108.9787	0.082	3	108.9787	0.007	3	108.9787	0.007	3	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(O)	H(CN[5a]CH)	C(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(O)	H(CN[5a]CH)	109.0042	0.543	5	109.0042	0.295	5	109.1025	0.224	56	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(N[5a]C[5a,6a]N[5a])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(O)	H(CN[5a]CH)	C(N[5a]C[5a,6a]N[5a])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(O)	H(CN[5a]CH)	109.0335	0.008	2	109.0335	0.000	2	109.1025	0.224	56	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(N[5a]C[5a]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(O)	H(CN[5a]CH)	C(N[5a]C[5a]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(O)	H(CN[5a]CH)	109.1187	0.247	19	109.1187	0.061	19	109.1025	0.224	56	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(N[5a]C[5a]N[5a])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(O)	H(CN[5a]CH)	C(N[5a]C[5a]N[5a])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(O)	H(CN[5a]CH)	109.1103	0.597	29	109.1103	0.356	29	109.1025	0.224	56	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(N[5a]N[5a]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(O)	H(CN[5a]CH)	C(N[5a]N[5a]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(O)	H(CN[5a]CH)	109.1980	0.000	1	109.1980	0.000	1	109.1025	0.224	56	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[5a]-3:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(N[5a]C[5a]N[5a])(CN[5]O)(H)2	C(N[5]C[5]N[5])(CN[5a]HH)(O)	H(CN[5a]CH)	C(N[5a]C[5a]N[5a])(CN[5]O)(H)2	C(N[5]C[5]N[5])(CN[5a]HH)(O)	H(CN[5a]CH)	109.4373	0.244	4	109.4373	0.059	4	109.4373	0.059	4	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[5a]-3:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(N[5a]C[5a,6a]N[5a])(CN[6]O)(H)2	C(N[6]C[6]2)(CN[5a]HH)(O)	H(CN[5a]CH)	C(N[5a]C[5a,6a]N[5a])(CN[6]O)(H)2	C(N[6]C[6]2)(CN[5a]HH)(O)	H(CN[5a]CH)	109.4485	0.008	2	109.4485	0.000	2	109.4485	0.000	2	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[6]-3:C-3:H-1:H-1:	C[5a]-3:C-4:H-1:	C-4:	C(N[6]C[6]2)(CC[5a]H)(H)2	C(C[5a]C[5a]N[5a])(CN[6]HH)(H)	H(CN[6]CH)	C(N[6]C[6]2)(CC[5a]H)(H)2	C(C[5a]C[5a]N[5a])(CN[6]HH)(H)	H(CN[6]CH)	109.2405	0.053	2	109.2405	0.003	2	109.2405	0.003	2	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[6]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(N[6]C[6]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[6]HH)(O)	H(CN[6]CH)	C(N[6]C[6]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[6]HH)(O)	H(CN[6]CH)	109.4261	0.406	28	109.4261	0.165	28	109.3883	0.252	40	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[6]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(N[6]C[6]S[6])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[6]HH)(O)	H(CN[6]CH)	C(N[6]C[6]S[6])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[6]HH)(O)	H(CN[6]CH)	109.3000	0.691	12	109.3000	0.477	12	109.3883	0.252	40	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[6]-3:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(N[6]C[6]2)(CN[5]O)(H)2	C(N[5]C[5]2)(CN[6]HH)(O)	H(CN[6]CH)	C(N[6]C[6]2)(CN[5]O)(H)2	C(N[5]C[5]2)(CN[6]HH)(O)	H(CN[6]CH)	105.6560	0.362	2	105.6560	0.131	2	105.6560	0.131	2	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[6]-3:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(N[6]C[6]2)(CN[6]O)(H)2	C(N[6]C[6]2)(CN[6]HH)(O)	H(CN[6]CH)	C(N[6]C[6]2)(CN[6]O)(H)2	C(N[6]C[6]2)(CN[6]HH)(O)	H(CN[6]CH)	108.9364	0.669	11	108.9364	0.447	11	108.9364	0.447	11	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(N[6a]C[6,6a]C[6a])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[6a]HH)(O)	H(CN[6a]CH)	C(N[6a]C[6,6a]C[6a])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[6a]HH)(O)	H(CN[6a]CH)	108.6700	0.011	2	108.6700	0.000	2	109.1274	0.108	19	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(N[6a]C[6a]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[6a]HH)(O)	H(CN[6a]CH)	C(N[6a]C[6a]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[6a]HH)(O)	H(CN[6a]CH)	109.1812	0.305	17	109.1812	0.093	17	109.1274	0.108	19	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	N[6a]-3:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(N[6a]C[6a]N[6a])(CN[6]O)(H)2	C(N[6]C[6]2)(CN[6a]HH)(O)	H(CN[6a]CH)	C(N[6a]C[6a]N[6a])(CN[6]O)(H)2	C(N[6]C[6]2)(CN[6a]HH)(O)	H(CN[6a]CH)	109.3695	0.012	2	109.3695	0.000	2	109.3695	0.000	2	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	S-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(SC[6a]O)(CNO)(H)2	C(NC[6a]H)(CHHS)(O)	H(CCHS)	C(SC[6a]O)(CNO)(H)2	C(NC[6a]H)(CHHS)(O)	H(CCHS)	109.9305	0.035	2	109.9305	0.001	2	109.4316	0.386	12	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	S-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(SNi2)(CNO)(H)2	C(NC[6a]Ni)(CHHS)(O)	H(CCHS)	C(SNi2)(CNO)(H)2	C(NC[6a]Ni)(CHHS)(O)	H(CCHS)	108.7260	0.007	2	108.7260	0.000	2	109.4316	0.386	12	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	S-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(SNiC)(CNO)(H)2	C(NC[6a]Ni)(CHHS)(O)	H(CCHS)	C(SNiC)(CNO)(H)2	C(NC[6a]Ni)(CHHS)(O)	H(CCHS)	108.9087	0.120	4	108.9087	0.014	4	109.4316	0.386	12	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	S-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(SPdC)(CNO)(H)2	C(NC[6a]2)(CHHS)(O)	H(CCHS)	C(SPdC)(CNO)(H)2	C(NC[6a]2)(CHHS)(O)	H(CCHS)	110.0577	0.120	4	110.0577	0.014	4	109.4316	0.386	12	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:1:	4:	S-3:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(SC[6a]O)(CN[5]O)(H)2	C(N[5]C[5]2)(CHHS)(O)	H(CCHS)	C(SC[6a]O)(CN[5]O)(H)2	C(N[5]C[5]2)(CHHS)(O)	H(CCHS)	109.9790	0.024	2	109.9790	0.001	2	109.9790	0.001	2	109.1018	1.003	1001	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:C-2:	C-4:	C(CCC)(CNO)(H)2	C(CC[6a]H)(CCHH)(CC)	H(CCCH)	C(CCC)(CNO)(H)2	C(CC[6a]H)(CCHH)(CC)	H(CCCH)	109.0670	0.020	2	109.0670	0.000	2	109.0670	0.000	2	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCH)(CCO)(H)2	C(CC[6a]C)(CCHH)(OCu)	H(CCCH)	C(CCH)(CCO)(H)2	C(CC[6a]C)(CCHH)(OCu)	H(CCCH)	107.7315	0.080	2	107.7315	0.006	2	107.7315	0.006	2	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C-3:C-3:H-1:H-1:	C[5a]-3:C-4:N-2:	C-4:	C(CC[5a]N)(CCN)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(NN)	H(CCCH)	C(CC[5a]N)(CCN)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(NN)	H(CCCH)	108.9060	0.069	4	108.9060	0.005	4	108.9060	0.005	4	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C-3:C-3:H-1:H-1:	C[6]-3:C-4:N-2:	C-4:	C(CC[6]N)(CNO)(H)2	C(C[6]C[6]2)(CCHH)(NN)	H(CCCH)	C(CC[6]N)(CNO)(H)2	C(C[6]C[6]2)(CCHH)(NN)	H(CCCH)	110.8380	3.230	2	110.8380	10.433	2	110.8380	10.433	2	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-2:	C-4:	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CC)	H(CCCH)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CC)	H(CCCH)	108.4700	0.000	1	108.4700	0.000	1	108.4700	0.000	1	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	C(CC[6a]N)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	108.9170	0.018	2	108.9170	0.000	2	110.8390	14.875	10	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	C(CC[6a]N)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	108.6397	0.014	4	108.6397	0.000	4	110.8390	14.875	10	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	C(CC[6a]N)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	117.4365	1.559	2	117.4365	2.431	2	110.8390	14.875	10	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(CNS)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	C(CC[6a]N)(CNS)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	110.5620	4.183	2	110.5620	17.500	2	110.8390	14.875	10	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C-3:C-3:H-1:H-1:	N-3:C-4:N-2:	C-4:	C(CCN)(CNN)(H)2	C(NC[6a]Ir)(CCHH)(NC)	H(CCCH)	C(CCN)(CNN)(H)2	C(NC[6a]Ir)(CCHH)(NC)	H(CCCH)	109.8895	0.069	2	109.8895	0.005	2	109.8895	0.005	2	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C-3:C-3:H-1:H-1:	N[6]-3:C-4:S-2:	C-4:	C(CN[6]S)2(H)2	C(N[6]C[6]2)(CCHH)(SCd)	H(CCCH)	C(CN[6]S)2(H)2	C(N[6]C[6]2)(CCHH)(SCd)	H(CCCH)	108.8473	0.019	3	108.8473	0.000	3	108.8473	0.000	3	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C-3:N-3:H-1:H-1:	C[5a]-3:C-4:N-2:	C-4:	C(CC[5a]N)(NC[6a]C)(H)2	C(C[5a]C[5a]O[5a])(CHHN)(NO)	H(CCHN)	C(CC[5a]N)(NC[6a]C)(H)2	C(C[5a]C[5a]O[5a])(CHHN)(NO)	H(CCHN)	108.2592	1.923	4	108.2592	3.697	4	108.2592	3.697	4	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(NCH)(H)2	C(C[6a]C[6a]2)(CHHN)(NO)	H(CCHN)	C(CC[6a]N)(NCH)(H)2	C(C[6a]C[6a]2)(CHHN)(NO)	H(CCHN)	109.1150	0.117	6	109.1150	0.014	6	109.1311	0.093	13	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(NCS)(H)2	C(C[6a]C[6a]2)(CHHN)(NO)	H(CCHN)	C(CC[6a]N)(NCS)(H)2	C(C[6a]C[6a]2)(CHHN)(NO)	H(CCHN)	108.9005	0.026	2	108.9005	0.001	2	109.1311	0.093	13	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(NC[5a]C)(H)2	C(C[6a]C[6a]2)(CHHN)(NO)	H(CCHN)	C(CC[6a]N)(NC[5a]C)(H)2	C(C[6a]C[6a]2)(CHHN)(NO)	H(CCHN)	109.5800	0.116	3	109.5800	0.013	3	109.1311	0.093	13	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(NN[6]C)(H)2	C(C[6a]C[6a]2)(CHHN)(NN)	H(CCHN)	C(CC[6a]N)(NN[6]C)(H)2	C(C[6a]C[6a]2)(CHHN)(NN)	H(CCHN)	108.7365	0.030	2	108.7365	0.001	2	109.1311	0.093	13	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C-3:N-3:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CNO)(NCC)(H)2	C(NC[6a]H)(CHHN)(OIn)	H(CCHN)	C(CNO)(NCC)(H)2	C(NC[6a]H)(CHHN)(OIn)	H(CCHN)	109.8385	0.011	2	109.8385	0.000	2	109.8385	0.000	2	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C-3:O-3:H-1:H-1:	C[6a]-3:C-4:O-2:	C-4:	C(CC[6a]O)(OCaH)(H)2	C(C[6a]C[6a]2)(CHHO)(OCa)	H(CCHO)	C(CC[6a]O)(OCaH)(H)2	C(C[6a]C[6a]2)(CHHO)(OCa)	H(CCHO)	111.7830	6.153	2	111.7830	37.862	2	111.7830	37.862	2	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C[6a]-3:C-3:H-1:H-1:	C[5a]-3:C-4:O-2:	C-4:	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C(C[5a]C[5a]2)(CC[6a]HH)(OIr)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C(C[5a]C[5a]2)(CC[6a]HH)(OIr)	H(CC[6a]CH)	109.3657	0.144	4	109.3657	0.021	4	109.6317	0.355	8	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C[6a]-3:C-3:H-1:H-1:	C[5a]-3:C-4:O-2:	C-4:	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C(C[5a]C[5a]2)(CC[6a]HH)(ORh)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C(C[5a]C[5a]2)(CC[6a]HH)(ORh)	H(CC[6a]CH)	109.8978	0.787	4	109.8978	0.619	4	109.6317	0.355	8	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(C[6a]C[5,6a]C[6a])(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NC[6a])	H(CC[6a]CH)	C(C[6a]C[5,6a]C[6a])(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NC[6a])	H(CC[6a]CH)	109.7225	0.016	2	109.7225	0.000	2	108.7353	0.396	23	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(C[6a]C[6a,6a]C[6a])(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NN)	H(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NN)	H(CC[6a]CH)	108.5920	0.006	2	108.5920	0.000	2	108.7353	0.396	23	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(C[6a]C[6a]2)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NC[5a])	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NC[5a])	H(CC[6a]CH)	109.2195	0.021	2	109.2195	0.000	2	108.7353	0.396	23	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(C[6a]C[6a]2)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NC[6a])	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NC[6a])	H(CC[6a]CH)	107.9075	1.033	4	107.9075	1.067	4	108.7353	0.396	23	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(C[6a]C[6a]2)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NN)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NN)	H(CC[6a]CH)	108.7307	0.163	6	108.7307	0.027	6	108.7353	0.396	23	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(C[6a]C[6a]2)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NO)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NO)	H(CC[6a]CH)	109.0060	0.024	2	109.0060	0.001	2	108.7353	0.396	23	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(C[6a]C[6a]N[6a])(CC[6a]N)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]HH)(NO)	H(CC[6a]CH)	C(C[6a]C[6a]N[6a])(CC[6a]N)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]HH)(NO)	H(CC[6a]CH)	108.7638	0.093	5	108.7638	0.009	5	108.7353	0.396	23	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C[6a]-3:C-3:H-1:H-1:	N[5]-3:C-4:N-2:	C-4:	C(C[6a]C[6a]2)(CN[5]N)(H)2	C(N[5]C[5]2)(CC[6a]HH)(NC[6a])	H(CC[6a]CH)	C(C[6a]C[6a]2)(CN[5]N)(H)2	C(N[5]C[5]2)(CC[6a]HH)(NC[6a])	H(CC[6a]CH)	109.0290	0.006	2	109.0290	0.000	2	109.0290	0.000	2	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C[6a]-3:C-3:H-1:H-1:	N[6]-3:C-4:N-2:	C-4:	C(C[6a]C[6a]2)(CN[6]N)(H)2	C(N[6]C[6]2)(CC[6a]HH)(NC[5a])	H(CC[6a]CH)	C(C[6a]C[6a]2)(CN[6]N)(H)2	C(N[6]C[6]2)(CC[6a]HH)(NC[5a])	H(CC[6a]CH)	108.6035	0.030	2	108.6035	0.001	2	108.5722	0.002	4	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	C[6a]-3:C-3:H-1:H-1:	N[6]-3:C-4:N-2:	C-4:	C(C[6a]C[6a]2)(CN[6]N)(H)2	C(N[6]C[6]2)(CC[6a]HH)(NC[6a])	H(CC[6a]CH)	C(C[6a]C[6a]2)(CN[6]N)(H)2	C(N[6]C[6]2)(CC[6a]HH)(NC[6a])	H(CC[6a]CH)	108.5410	0.007	2	108.5410	0.000	2	108.5722	0.002	4	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	N-3:C-3:H-1:H-1:	C-3:C-4:C-2:	C-4:	C(NC[6a]S)(CCC)(H)2	C(CC[6a]H)(CHHN)(CN)	H(CCHN)	C(NC[6a]S)(CCC)(H)2	C(CC[6a]H)(CHHN)(CN)	H(CCHN)	109.1190	0.056	5	109.1190	0.003	5	109.1190	0.003	5	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	N[5]-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-2:	C-4:	C(N[5]C[5]2)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CN[5]HH)(CC)	H(CN[5]CH)	C(N[5]C[5]2)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CN[5]HH)(CC)	H(CN[5]CH)	109.1194	0.181	10	109.1194	0.033	10	109.1194	0.033	10	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	N[5]-3:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(N[5]C[5]2)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CN[5]HH)(NO)	H(CN[5]CH)	C(N[5]C[5]2)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CN[5]HH)(NO)	H(CN[5]CH)	110.2145	1.064	2	110.2145	1.133	2	110.2145	1.133	2	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	N[5]-3:C-3:H-1:H-1:	N-3:C-4:N-2:	C-4:	C(N[5]C[5]2)(CNN)(H)2	C(NC[6a]Cr)(CN[5]HH)(NC[6a])	H(CN[5]CH)	C(N[5]C[5]2)(CNN)(H)2	C(NC[6a]Cr)(CN[5]HH)(NC[6a])	H(CN[5]CH)	109.1325	0.005	2	109.1325	0.000	2	109.1325	0.000	2	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	N[5a]-3:C-3:H-1:H-1:	C[5a]-3:C-4:N-2:	C-4:	C(N[5a]C[5a,6a]C[5a])(CC[5a]N)(H)2	C(C[5a]C[5a]O[5a])(CN[5a]HH)(NO)	H(CN[5a]CH)	C(N[5a]C[5a,6a]C[5a])(CC[5a]N)(H)2	C(C[5a]C[5a]O[5a])(CN[5a]HH)(NO)	H(CN[5a]CH)	109.3104	1.049	8	109.3104	1.100	8	109.3104	1.100	8	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	N[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(N[5a]C[5a,6a]C[5a])(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(NO)	H(CN[5a]CH)	C(N[5a]C[5a,6a]C[5a])(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(NO)	H(CN[5a]CH)	112.1060	2.827	2	112.1060	7.992	2	110.3330	3.068	10	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	N[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(N[5a]C[5a]2)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(NO)	H(CN[5a]CH)	C(N[5a]C[5a]2)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(NO)	H(CN[5a]CH)	111.5365	2.116	2	111.5365	4.479	2	110.3330	3.068	10	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	N[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(N[5a]C[5a]N[5a])(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(NO)	H(CN[5a]CH)	C(N[5a]C[5a]N[5a])(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(NO)	H(CN[5a]CH)	109.3408	0.101	6	109.3408	0.010	6	110.3330	3.068	10	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	N[6]-3:C-3:H-1:H-1:	C[5a]-3:C-4:N-2:	C-4:	C(N[6]C[6]2)(CC[5a]N)(H)2	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(NN[5a])	H(CN[6]CH)	C(N[6]C[6]2)(CC[5a]N)(H)2	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(NN[5a])	H(CN[6]CH)	109.1125	0.066	2	109.1125	0.004	2	109.1125	0.004	2	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:2:	4:	N[6]-3:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(N[6]C[6]2)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CN[6]HH)(NN[5a])	H(CN[6]CH)	C(N[6]C[6]2)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CN[6]HH)(NN[5a])	H(CN[6]CH)	109.2308	0.244	5	109.2308	0.060	5	109.2308	0.060	5	109.3520	2.515	128	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	B[6a]-3:C-3:H-1:H-1:	B[5]-3:C-4:C-3:	C-4:	C(B[6a]N[6a]2)(CB[5]C)(H)2	C(B[5]O[5]2)(CB[6a]HH)(CC[6a]2)	H(CB[6a]CH)	C(B[6a]N[6a]2)(CB[5]C)(H)2	C(B[5]O[5]2)(CB[6a]HH)(CC[6a]2)	H(CB[6a]CH)	109.3410	0.006	2	109.3410	0.000	2	109.3410	0.000	2	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(CNO)(H)2	C(CC[6a]H)(CCHH)(COO)	H(CCCH)	C(CCC)(CNO)(H)2	C(CC[6a]H)(CCHH)(COO)	H(CCCH)	109.2830	0.014	2	109.2830	0.000	2	109.2330	1.498	25	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(COO)(H)2	C(CC[5a]H)(CCHH)(COO)	H(CCCH)	C(CCC)(COO)(H)2	C(CC[5a]H)(CCHH)(COO)	H(CCCH)	109.4770	0.031	2	109.4770	0.001	2	109.2330	1.498	25	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(COO)(H)2	C(CC[6]H)(CCHH)(COO)	H(CCCH)	C(CCC)(COO)(H)2	C(CC[6]H)(CCHH)(COO)	H(CCCH)	109.0822	0.128	6	109.0822	0.016	6	109.2330	1.498	25	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(COO)(H)2	C(CC[6a]H)(CCHH)(CCH)	H(CCCH)	C(CCC)(COO)(H)2	C(CC[6a]H)(CCHH)(CCH)	H(CCCH)	109.2558	0.040	4	109.2558	0.002	4	109.2330	1.498	25	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(COO)(H)2	C(CC[6a]H)(CCHH)(CCO)	H(CCCH)	C(CCC)(COO)(H)2	C(CC[6a]H)(CCHH)(CCO)	H(CCCH)	108.7903	0.098	4	108.7903	0.010	4	109.2330	1.498	25	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(COO)(H)2	C(CC[6a]H)(CCHH)(COO)	H(CCCH)	C(CCC)(COO)(H)2	C(CC[6a]H)(CCHH)(COO)	H(CCCH)	108.5027	1.186	3	108.5027	1.406	3	109.2330	1.498	25	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(COO)(H)2	C(CC[6a]N)(CCHH)(COO)	H(CCCH)	C(CCC)(COO)(H)2	C(CC[6a]N)(CCHH)(COO)	H(CCCH)	109.3840	0.047	2	109.3840	0.002	2	109.2330	1.498	25	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)2(H)2	C(CC[5a]H)(CCHH)(CCH)	H(CCCH)	C(CCC)2(H)2	C(CC[5a]H)(CCHH)(CCH)	H(CCCH)	111.1760	4.773	2	111.1760	22.781	2	109.2330	1.498	25	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:C-3:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(CCC)(H)2	C(C[5]C[5,6a]C[5])(CCHH)(CCH)	H(CCCH)	C(CC[5]C)(CCC)(H)2	C(C[5]C[5,6a]C[5])(CCHH)(CCH)	H(CCCH)	114.4965	1.368	2	114.4965	1.872	2	110.6317	9.341	6	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:C-3:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(COO)(H)2	C(C[5]C[5,6]C[5])(CCHH)(COO)	H(CCCH)	C(CC[5]C)(COO)(H)2	C(C[5]C[5,6]C[5])(CCHH)(COO)	H(CCCH)	108.7680	0.035	2	108.7680	0.001	2	110.6317	9.341	6	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:C-3:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[6a]O)(CC[5]C)(H)2	C(C[5]C[5,6a]C[5])(CCHH)(COO)	H(CCCH)	C(CC[6a]O)(CC[5]C)(H)2	C(C[5]C[5,6a]C[5])(CCHH)(COO)	H(CCCH)	108.6305	0.029	2	108.6305	0.001	2	110.6317	9.341	6	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:C-3:H-1:H-1:	C[5a]-3:C-4:C-3:	C-4:	C(CC[5a]C)(CCC)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCH)	H(CCCH)	C(CC[5a]C)(CCC)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCH)	H(CCCH)	110.4870	4.610	2	110.4870	21.255	2	110.4870	21.255	2	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:C-3:H-1:H-1:	C[6]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CC[6]C)(H)2	C(C[6]C[6]2)(CCHH)(CHH)	H(CCCH)	C(CC[6a]C)(CC[6]C)(H)2	C(C[6]C[6]2)(CCHH)(CHH)	H(CCCH)	107.9115	0.033	2	107.9115	0.001	2	107.9115	0.001	2	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(CCF)	H(CCCH)	C(CC[6a]C)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(CCF)	H(CCCH)	108.5125	0.030	2	108.5125	0.001	2	108.3905	1.570	16	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CFeC)	H(CCCH)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CFeC)	H(CCCH)	108.9935	0.022	2	108.9935	0.000	2	108.3905	1.570	16	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CC[6]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CHN)	H(CCCH)	C(CC[6a]C)(CC[6]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CHN)	H(CCCH)	109.8670	0.018	2	109.8670	0.000	2	108.3905	1.570	16	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	H(CCCH)	C(CC[6a]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	H(CCCH)	109.1315	0.013	2	109.1315	0.000	2	108.3905	1.570	16	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CHS)	H(CCCH)	C(CC[6a]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CHS)	H(CCCH)	108.9075	0.012	2	108.9075	0.000	2	108.3905	1.570	16	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	H(CCCH)	C(CC[6a]C)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	H(CCCH)	108.9220	0.008	2	108.9220	0.000	2	108.3905	1.570	16	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)2(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	H(CCCH)	C(CC[6a]C)2(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	H(CCCH)	106.3675	0.148	2	106.3675	0.022	2	108.3905	1.570	16	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)2(H)2	C(C[6a]C[6a]2)(CCHH)(CSiH)	H(CCCH)	C(CC[6a]C)2(H)2	C(C[6a]C[6a]2)(CCHH)(CSiH)	H(CCCH)	106.4225	0.528	2	106.4225	0.279	2	108.3905	1.570	16	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:C-3:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCN)(CNO)(H)2	C(NC[6a]H)(CCHH)(CCH)	H(CCCH)	C(CCN)(CNO)(H)2	C(NC[6a]H)(CCHH)(CCH)	H(CCCH)	109.7808	0.759	15	109.7808	0.576	15	109.7719	0.539	16	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:C-3:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CC[6a]C)(CCN)(H)2	C(NC[6a]S)(CCHH)(CHS)	H(CCCH)	C(CC[6a]C)(CCN)(H)2	C(NC[6a]S)(CCHH)(CHS)	H(CCCH)	109.6380	0.000	1	109.6380	0.000	1	109.7719	0.539	16	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:C-3:H-1:H-1:	N[6]-3:C-4:C-3:	C-4:	C(CC[6a]O)(CN[6]C)(H)2	C(N[6]C[6]2)(CCHH)(CCC)	H(CCCH)	C(CC[6a]O)(CN[6]C)(H)2	C(N[6]C[6]2)(CCHH)(CCC)	H(CCCH)	109.6461	3.440	8	109.6461	11.837	8	109.6461	11.837	8	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:N-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(NCH)(H)2	C(CC[6a]H)(CHHN)(COO)	H(CCHN)	C(CCC)(NCH)(H)2	C(CC[6a]H)(CHHN)(COO)	H(CCHN)	109.5555	0.011	2	109.5555	0.000	2	109.4412	0.058	9	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:N-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(NCN)(H)2	C(CC[6a]H)(CHHN)(COO)	H(CCHN)	C(CCC)(NCN)(H)2	C(CC[6a]H)(CHHN)(COO)	H(CCHN)	109.1615	0.006	2	109.1615	0.000	2	109.4412	0.058	9	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:N-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(NCO)(H)2	C(CC[6a]N)(CHHN)(COO)	H(CCHN)	C(CCC)(NCO)(H)2	C(CC[6a]N)(CHHN)(COO)	H(CCHN)	109.0560	0.000	1	109.0560	0.000	1	109.4412	0.058	9	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:N-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(NHS)(H)2	C(CC[5a]H)(CHHN)(COO)	H(CCHN)	C(CCC)(NHS)(H)2	C(CC[5a]H)(CHHN)(COO)	H(CCHN)	109.6450	0.049	2	109.6450	0.002	2	109.4412	0.058	9	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:N-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(NHS)(H)2	C(CC[6a]H)(CHHN)(COO)	H(CCHN)	C(CCC)(NHS)(H)2	C(CC[6a]H)(CHHN)(COO)	H(CCHN)	109.5955	0.015	2	109.5955	0.000	2	109.4412	0.058	9	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(NCC)(H)2	C(C[6a]C[6a]2)(CHHN)(CCH)	H(CCHN)	C(CC[6a]C)(NCC)(H)2	C(C[6a]C[6a]2)(CHHN)(CCH)	H(CCHN)	108.7408	0.756	4	108.7408	0.572	4	109.5733	0.368	17	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(NCS)(H)2	C(C[6a]C[6a]2)(CHHN)(CCH)	H(CCHN)	C(CC[6a]C)(NCS)(H)2	C(C[6a]C[6a]2)(CHHN)(CCH)	H(CCHN)	110.0195	0.028	2	110.0195	0.001	2	109.5733	0.368	17	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(NCS)(H)2	C(C[6a]C[6a]2)(CHHN)(CCO)	H(CCHN)	C(CC[6a]C)(NCS)(H)2	C(C[6a]C[6a]2)(CHHN)(CCO)	H(CCHN)	109.9514	0.136	5	109.9514	0.019	5	109.5733	0.368	17	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(NHS)(H)2	C(C[6a]C[6a]2)(CHHN)(CCC)	H(CCHN)	C(CC[6a]C)(NHS)(H)2	C(C[6a]C[6a]2)(CHHN)(CCC)	H(CCHN)	109.8385	0.021	2	109.8385	0.000	2	109.5733	0.368	17	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(NHS)(H)2	C(C[6a]C[6a]2)(CHHN)(CHH)	H(CCHN)	C(CC[6a]C)(NHS)(H)2	C(C[6a]C[6a]2)(CHHN)(CHH)	H(CCHN)	109.6970	0.025	2	109.6970	0.001	2	109.5733	0.368	17	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(NOO)(H)2	C(C[6a]C[6a]2)(CHHN)(CBr2)	H(CCHN)	C(CC[6a]C)(NOO)(H)2	C(C[6a]C[6a]2)(CHHN)(CBr2)	H(CCHN)	109.4580	0.062	2	109.4580	0.004	2	109.5733	0.368	17	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C[5a]-3:C-3:H-1:H-1:	C[6]-3:C-4:C-3:	C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6]C)(H)2	C(C[6]C[6]2)(CC[5a]HH)(CHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CC[6]C)(H)2	C(C[6]C[6]2)(CC[5a]HH)(CHH)	H(CC[5a]CH)	107.6470	0.010	2	107.6470	0.000	2	107.6470	0.000	2	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(CHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(CHH)	H(CC[5a]CH)	107.9010	0.016	2	107.9010	0.000	2	107.9010	0.000	2	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C[6a]-3:C-3:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CC[5]C)(H)2	C(C[5]C[5]2)(CC[6a]HH)(COO)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[5]C)(H)2	C(C[5]C[5]2)(CC[6a]HH)(COO)	H(CC[6a]CH)	109.1325	0.300	4	109.1325	0.090	4	109.1325	0.090	4	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C[6a]-3:C-3:H-1:H-1:	C[5]-3:C-4:N-3:	C-4:	C(C[6a]C[6a]2)(CC[5]N)(H)2	C(C[5]C[5]2)(CC[6a]HH)(NC[6a]H)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[5]N)(H)2	C(C[5]C[5]2)(CC[6a]HH)(NC[6a]H)	H(CC[6a]CH)	109.0113	0.112	3	109.0113	0.013	3	109.0113	0.013	3	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C[6a]-3:C-3:H-1:H-1:	C[5a]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CC[5a]C)(H)2	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CCH)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[5a]C)(H)2	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CCH)	H(CC[6a]CH)	109.0032	0.084	4	109.0032	0.007	4	108.8485	0.062	6	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C[6a]-3:C-3:H-1:H-1:	C[5a]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CC[5a]C)(H)2	C(C[5a]C[5a]S[5a])(CC[6a]HH)(CCO)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[5a]C)(H)2	C(C[5a]C[5a]S[5a])(CC[6a]HH)(CCO)	H(CC[6a]CH)	108.5390	0.038	2	108.5390	0.001	2	108.8485	0.062	6	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C[6a]-3:C-3:H-1:H-1:	C[6]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6]C)(H)2	C(C[6]C[6]2)(CC[6a]HH)(CC[6a]H)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C(C[6]C[6]2)(CC[6a]HH)(CC[6a]H)	H(CC[6a]CH)	108.2643	0.059	4	108.2643	0.004	4	108.5179	0.084	16	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C[6a]-3:C-3:H-1:H-1:	C[6]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6]C)(H)2	C(C[6]C[6]O[6])(CC[6a]HH)(CCO)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C(C[6]C[6]O[6])(CC[6a]HH)(CCO)	H(CC[6a]CH)	108.3265	0.076	4	108.3265	0.006	4	108.5179	0.084	16	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C[6a]-3:C-3:H-1:H-1:	C[6]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6]C)(H)2	C(C[6]C[6]O[6])(CC[6a]HH)(COO)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C(C[6]C[6]O[6])(CC[6a]HH)(COO)	H(CC[6a]CH)	108.8227	0.234	6	108.8227	0.055	6	108.5179	0.084	16	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C[6a]-3:C-3:H-1:H-1:	C[6]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6]C)(H)2	C(C[6]N[5,6]C[6])(CC[6a]HH)(CCO)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C(C[6]N[5,6]C[6])(CC[6a]HH)(CCO)	H(CC[6a]CH)	108.4940	0.017	2	108.4940	0.000	2	108.5179	0.084	16	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C[6a]-3:C-3:H-1:H-1:	C[6]-3:C-4:N-3:	C-4:	C(C[6a]C[6a]N[6a])(CC[6]N)(H)2	C(C[6]C[6]N[6])(CC[6a]HH)(NNiO)	H(CC[6a]CH)	C(C[6a]C[6a]N[6a])(CC[6]N)(H)2	C(C[6]C[6]N[6])(CC[6a]HH)(NNiO)	H(CC[6a]CH)	109.5022	0.224	6	109.5022	0.050	6	109.5022	0.050	6	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCH)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCH)	H(CC[6a]CH)	108.8655	0.032	2	108.8655	0.001	2	108.5523	0.074	6	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]C)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]C)	H(CC[6a]CH)	108.2610	0.007	2	108.2610	0.000	2	108.5523	0.074	6	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CHH)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CHH)	H(CC[6a]CH)	108.5305	0.046	2	108.5305	0.002	2	108.5523	0.074	6	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	N-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(NC[5a]C[6a])(CCC)(H)2	C(CC[6a]O)(CHHN)(CCH)	H(CCHN)	C(NC[5a]C[6a])(CCC)(H)2	C(CC[6a]O)(CHHN)(CCH)	H(CCHN)	108.6610	0.000	1	108.6610	0.000	1	108.9297	0.382	12	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	N-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(NC[6a]C)(CCC)(H)2	C(CC[6a]H)(CHHN)(COO)	H(CCHN)	C(NC[6a]C)(CCC)(H)2	C(CC[6a]H)(CHHN)(COO)	H(CCHN)	108.3537	0.091	3	108.3537	0.008	3	108.9297	0.382	12	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	N-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(NC[6a]S)(CCC)(H)2	C(CC[6a]C)(CHHN)(CCH)	H(CCHN)	C(NC[6a]S)(CCC)(H)2	C(CC[6a]C)(CHHN)(CCH)	H(CCHN)	108.9135	0.030	2	108.9135	0.001	2	108.9297	0.382	12	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	N-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(NC[6a]S)(CCC)(H)2	C(CC[6a]H)(CHHN)(CCH)	H(CCHN)	C(NC[6a]S)(CCC)(H)2	C(CC[6a]H)(CHHN)(CCH)	H(CCHN)	108.5215	0.025	2	108.5215	0.001	2	108.9297	0.382	12	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	N-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(NC[6a]S)(CCC)(H)2	C(CC[6a]H)(CHHN)(COO)	H(CCHN)	C(NC[6a]S)(CCC)(H)2	C(CC[6a]H)(CHHN)(COO)	H(CCHN)	109.6412	0.503	4	109.6412	0.253	4	108.9297	0.382	12	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	N-3:C-3:H-1:H-1:	C[6]-3:C-4:C-3:	C-4:	C(NC[6a]S)(CC[6]C)(H)2	C(C[6]C[6]2)(CHHN)(CCH)	H(CCHN)	C(NC[6a]S)(CC[6]C)(H)2	C(C[6]C[6]2)(CHHN)(CCH)	H(CCHN)	108.9660	0.000	1	108.9660	0.000	1	108.9660	0.000	1	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	N-3:C-3:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(NC[6a]S)(CCN)(H)2	C(NC[6a]S)(CHHN)(CHH)	H(CCHN)	C(NC[6a]S)(CCN)(H)2	C(NC[6a]S)(CHHN)(CHH)	H(CCHN)	109.0340	0.041	2	109.0340	0.002	2	109.0340	0.002	2	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	N[5]-3:C-3:H-1:H-1:	C[6]-3:C-4:C-3:	C-4:	C(N[5]C[5,6a]C[5])(CC[6]C)(H)2	C(C[6]C[6]2)(CN[5]HH)(CHH)	H(CN[5]CH)	C(N[5]C[5,6a]C[5])(CC[6]C)(H)2	C(C[6]C[6]2)(CN[5]HH)(CHH)	H(CN[5]CH)	108.2120	0.000	1	108.2120	0.000	1	108.2120	0.000	1	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	N[5]-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(N[5]C[5]2)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CN[5]HH)(CCH)	H(CN[5]CH)	C(N[5]C[5]2)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CN[5]HH)(CCH)	H(CN[5]CH)	109.1730	0.000	1	109.1730	0.000	1	108.7107	0.161	3	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	N[5]-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(N[5]C[5]2)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CN[5]HH)(CHH)	H(CN[5]CH)	C(N[5]C[5]2)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CN[5]HH)(CHH)	H(CN[5]CH)	108.4795	0.028	2	108.4795	0.001	2	108.7107	0.161	3	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	N[5a]-3:C-3:H-1:H-1:	C[6]-3:C-4:C-3:	C-4:	C(N[5a]C[5a,6a]C[5a])(CC[6]C)(H)2	C(C[6]C[6]2)(CN[5a]HH)(CHH)	H(CN[5a]CH)	C(N[5a]C[5a,6a]C[5a])(CC[6]C)(H)2	C(C[6]C[6]2)(CN[5a]HH)(CHH)	H(CN[5a]CH)	109.0600	0.059	2	109.0600	0.004	2	109.0600	0.004	2	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	N[5a]-3:C-3:H-1:H-1:	N[5]-3:C-4:C-3:	C-4:	C(N[5a]C[5a]N[5a])(CN[5]C)(H)2	C(N[5]C[5]2)(CN[5a]HH)(CCH)	H(CN[5a]CH)	C(N[5a]C[5a]N[5a])(CN[5]C)(H)2	C(N[5]C[5]2)(CN[5a]HH)(CCH)	H(CN[5a]CH)	109.1965	0.029	2	109.1965	0.001	2	109.1965	0.001	2	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:3:	4:	S-3:C-3:H-1:H-1:	S-3:C-4:C-3:	C-4:	C(SMnMo)(CCS)(H)2	C(SMnMo)(CHHS)(CHH)	H(CCHS)	C(SMnMo)(CCS)(H)2	C(SMnMo)(CHHS)(CHH)	H(CCHS)	109.1312	0.179	4	109.1312	0.032	4	109.1312	0.032	4	109.1401	1.682	175	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:4:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(CNO)(H)2	C(CC[6a]H)(CCCF)(CCHH)	H(CCCH)	C(CCC)(CNO)(H)2	C(CC[6a]H)(CCCF)(CCHH)	H(CCCH)	108.7275	0.008	2	108.7275	0.000	2	108.8068	2.088	18	108.5849	2.270	73	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:4:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)2(H)2	C(CC[6a]H)(CCHH)2	H(CCCH)	C(CCC)2(H)2	C(CC[6a]H)(CCHH)2	H(CCCH)	108.1245	0.810	2	108.1245	0.656	2	108.8068	2.088	18	108.5849	2.270	73	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:4:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)2(H)2	C(CC[6a]H)(CRhCC)(CCHH)	H(CCCH)	C(CCC)2(H)2	C(CC[6a]H)(CRhCC)(CCHH)	H(CCCH)	108.3625	0.207	2	108.3625	0.043	2	108.8068	2.088	18	108.5849	2.270	73	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:4:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CC[5]H)(CCC)(H)2	C(CC[5]H)(CCHH)(CH3)	H(CCCH)	C(CC[5]H)(CCC)(H)2	C(CC[5]H)(CCHH)(CH3)	H(CCCH)	108.9596	1.910	10	108.9596	3.649	10	108.8068	2.088	18	108.5849	2.270	73	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:4:	4:	C-3:C-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CC[6]O)(CCC)(H)2	C(CC[6a]H)(CCHH)(CF3)	H(CCCH)	C(CC[6]O)(CCC)(H)2	C(CC[6a]H)(CCHH)(CF3)	H(CCCH)	109.2490	0.011	2	109.2490	0.000	2	108.8068	2.088	18	108.5849	2.270	73	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:4:	4:	C-3:C-3:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5]C)(CCH)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	H(CCCH)	C(CC[5]C)(CCH)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	H(CCCH)	109.5125	2.041	2	109.5125	4.167	2	109.5125	4.167	2	108.5849	2.270	73	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:4:	4:	C-3:C-3:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)(CCO)(H)2	C(NC[6a]H)(CCHH)(CH3)	H(CCCH)	C(CCN)(CCO)(H)2	C(NC[6a]H)(CCHH)(CH3)	H(CCCH)	106.0270	0.010	2	106.0270	0.000	2	107.6677	2.859	28	108.5849	2.270	73	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:4:	4:	C-3:C-3:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)2(H)2	C(NC[6a]Co)(CCHH)(CH3)	H(CCCH)	C(CCN)2(H)2	C(NC[6a]Co)(CCHH)(CH3)	H(CCCH)	106.5853	1.148	8	106.5853	1.318	8	107.6677	2.859	28	108.5849	2.270	73	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:4:	4:	C-3:C-3:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)2(H)2	C(NC[6a]Os)(CCHH)(CH3)	H(CCCH)	C(CCN)2(H)2	C(NC[6a]Os)(CCHH)(CH3)	H(CCCH)	108.2563	0.052	3	108.2563	0.003	3	107.6677	2.859	28	108.5849	2.270	73	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:4:	4:	C-3:C-3:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCN)2(H)2	C(NC[6a]Re)(CCHH)(CH3)	H(CCCH)	C(CCN)2(H)2	C(NC[6a]Re)(CCHH)(CH3)	H(CCCH)	108.2068	1.901	13	108.2068	3.614	13	107.6677	2.859	28	108.5849	2.270	73	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:4:	4:	C-3:C-3:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CC[6a]N)(CCN)(H)2	C(NC[6a]Mo)(CCHH)(CH3)	H(CCCH)	C(CC[6a]N)(CCN)(H)2	C(NC[6a]Mo)(CCHH)(CH3)	H(CCCH)	109.2510	0.057	2	109.2510	0.003	2	107.6677	2.859	28	108.5849	2.270	73	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:4:	4:	C-3:N-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(NCC)(H)2	C(CC[5a]C[6a])(CCFF)(CHHN)	H(CCHN)	C(CCC)(NCC)(H)2	C(CC[5a]C[6a])(CCFF)(CHHN)	H(CCHN)	109.3955	0.133	4	109.3955	0.018	4	109.4089	0.099	8	108.5849	2.270	73	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:4:	4:	C-3:N-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(NCS)(H)2	C(CC[5a]H)(CCCH)(CHHN)	H(CCHN)	C(CCC)(NCS)(H)2	C(CC[5a]H)(CCCH)(CHHN)	H(CCHN)	109.8220	0.028	2	109.8220	0.001	2	109.4089	0.099	8	108.5849	2.270	73	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:4:	4:	C-3:N-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(NSS)(H)2	C(CC[6a]H)(CHHN)(CH3)	H(CCHN)	C(CCC)(NSS)(H)2	C(CC[6a]H)(CHHN)(CH3)	H(CCHN)	109.0225	0.009	2	109.0225	0.000	2	109.4089	0.099	8	108.5849	2.270	73	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:4:	4:	C-3:N-3:H-1:H-1:	C-3:P-4:C-4:	C-4:	C(CCP)(NCC)(H)2	C(CC[5a]C[6a])(PC[6a]2O)(CHHN)	H(CCHN)	C(CCP)(NCC)(H)2	C(CC[5a]C[6a])(PC[6a]2O)(CHHN)	H(CCHN)	109.1720	0.017	2	109.1720	0.000	2	109.1720	0.000	2	108.5849	2.270	73	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:4:	4:	C-3:N-3:H-1:H-1:	C[4]-3:C-4:C-4:	C-4:	C(CC[4]C)(NCS)(H)2	C(C[4]C[4,5]C[4])(CHHN)(CH3)	H(CCHN)	C(CC[4]C)(NCS)(H)2	C(C[4]C[4,5]C[4])(CHHN)(CH3)	H(CCHN)	108.5635	0.011	2	108.5635	0.000	2	108.5635	0.000	2	108.5849	2.270	73	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CC[5]C)(H)2	C(C[5]C[5]2)(CC[5a]HH)(CH3)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CC[5]C)(H)2	C(C[5]C[5]2)(CC[5a]HH)(CH3)	H(CC[5a]CH)	109.5320	0.023	2	109.5320	0.001	2	109.5320	0.001	2	108.5849	2.270	73	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:4:	4:	C[6a]-3:C-3:H-1:H-1:	C[6]-3:C-4:P-4:	C-4:	C(C[6a]C[6a]N[6a])(CC[6]P)(H)2	C(C[6]C[6]N[6])(CC[6a]HH)(PRuCC)	H(CC[6a]CH)	C(C[6a]C[6a]N[6a])(CC[6]P)(H)2	C(C[6]C[6]N[6])(CC[6a]HH)(PRuCC)	H(CC[6a]CH)	108.1290	0.000	1	108.1290	0.000	1	108.1290	0.000	1	108.5849	2.270	73	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:4:	4:	N-3:C-3:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(NC[6a]Al)(CCN)(H)2	C(NC[6a]Al)(CHHN)(CH3)	H(CCHN)	C(NC[6a]Al)(CCN)(H)2	C(NC[6a]Al)(CHHN)(CH3)	H(CCHN)	109.5849	0.069	8	109.5849	0.005	8	109.5849	0.005	8	108.5849	2.270	73	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	3:4:4:	4:	N[5]-3:C-3:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(N[5]C[5]2)(CCN)(H)2	C(NC[6a]Pd)(CN[5]HH)(CH3)	H(CN[5]CH)	C(N[5]C[5]2)(CCN)(H)2	C(NC[6a]Pd)(CN[5]HH)(CH3)	H(CN[5]CH)	109.9205	0.008	2	109.9205	0.000	2	109.9205	0.000	2	108.5849	2.270	73	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	C-3:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CCH)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	C(CCH)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	106.2865	0.194	2	106.2865	0.038	2	108.8473	8.192	23	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	C-3:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CFeO)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	C(CFeO)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	105.3815	0.183	2	105.3815	0.034	2	108.8473	8.192	23	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	C-3:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CHH)2(H)2	C(CCHH)(H)2	H(CCCH)	C(CHH)2(H)2	C(CCHH)(H)2	H(CCCH)	109.4817	2.742	19	109.4817	7.521	19	108.8473	8.192	23	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(CCH)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	C(CCH)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	106.4595	0.018	2	106.4595	0.000	2	108.1353	1.500	110	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(COO)2(H)2	C(CCHH)(O)2	H(CCCH)	C(COO)2(H)2	C(CCHH)(O)2	H(CCCH)	108.1663	1.214	108	108.1663	1.474	108	108.1353	1.500	110	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	C-3:C-3:H-1:O-1:	C-4:H-1:H-1:	C-4:	C(CCH)(CHH)(H)(O)	C(CCHO)(H)2	H(CCCO)	C(CCH)(CHH)(H)(O)	C(CCHO)(H)2	H(CCCO)	109.5020	0.000	1	109.5020	0.000	1	109.5020	0.000	1	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	C-3:N-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CHH)(NCC)(H)2	C(CHHN)(H)2	H(CCHN)	C(CHH)(NCC)(H)2	C(CHHN)(H)2	H(CCHN)	113.3290	2.112	4	113.3290	4.460	4	113.3290	4.460	4	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	C-3:N-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(COO)(NCC)(H)2	C(CHHN)(O)2	H(CCHN)	C(COO)(NCC)(H)2	C(CHHN)(O)2	H(CCHN)	108.7534	0.907	16	108.7534	0.823	16	108.8021	1.591	85	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	C-3:N-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(COO)(NCH)(H)2	C(CHHN)(O)2	H(CCHN)	C(COO)(NCH)(H)2	C(CHHN)(O)2	H(CCHN)	108.8208	1.355	67	108.8208	1.835	67	108.8021	1.591	85	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	C-3:N-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(COO)(NHS)(H)2	C(CHHN)(O)2	H(CCHN)	C(COO)(NHS)(H)2	C(CHHN)(O)2	H(CCHN)	108.5655	0.039	2	108.5655	0.002	2	108.8021	1.591	85	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	C-3:S-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(COO)(SCO)(H)2	C(CHHS)(O)2	H(CCHS)	C(COO)(SCO)(H)2	C(CHHS)(O)2	H(CCHS)	109.4630	0.013	2	109.4630	0.000	2	109.4630	0.000	2	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(C[5]C[5]N[5])(COO)(H)2	C(CC[5]HH)(O)2	H(CC[5]CH)	C(C[5]C[5]N[5])(COO)(H)2	C(CC[5]HH)(O)2	H(CC[5]CH)	107.7435	0.108	2	107.7435	0.012	2	108.6651	0.227	13	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(C[5]N[5]2)(COO)(H)2	C(CC[5]HH)(O)2	H(CC[5]CH)	C(C[5]N[5]2)(COO)(H)2	C(CC[5]HH)(O)2	H(CC[5]CH)	108.8326	0.266	11	108.8326	0.071	11	108.6651	0.227	13	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:O-1:S-1:	C-4:	C(C[5]N[5]2)(COS)(H)2	C(CC[5]HH)(O)(S)	H(CC[5]CH)	C(C[5]N[5]2)(COS)(H)2	C(CC[5]HH)(O)(S)	H(CC[5]CH)	108.2388	0.353	6	108.2388	0.124	6	108.2388	0.124	6	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:S-1:S-1:	C-4:	C(C[5]N[5]2)(CSS)(H)2	C(CC[5]HH)(S)2	H(CC[5]CH)	C(C[5]N[5]2)(CSS)(H)2	C(CC[5]HH)(S)2	H(CC[5]CH)	108.0410	0.071	3	108.0410	0.005	3	108.0410	0.005	3	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(C[5a]C[5a]S[5a])(CHH)(H)2	C(CC[5a]HH)(H)2	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CHH)(H)2	C(CC[5a]HH)(H)2	H(CC[5a]CH)	108.6395	0.008	2	108.6395	0.000	2	108.6395	0.000	2	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C(CC[5a]HH)(O)2	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C(CC[5a]HH)(O)2	H(CC[5a]CH)	108.3339	0.265	13	108.3339	0.070	13	108.3339	0.070	13	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	C[6]-3:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(C[6]C[6]N[6])(CHH)(H)2	C(CC[6]HH)(H)2	H(CC[6]CH)	C(C[6]C[6]N[6])(CHH)(H)2	C(CC[6]HH)(H)2	H(CC[6]CH)	105.3307	7.824	2	105.3307	61.213	2	105.3307	61.213	2	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(C[6a]C[6a]2)(CHH)(H)2	C(CC[6a]HH)(H)2	H(CC[6a]CH)	C(C[6a]C[6a]2)(CHH)(H)2	C(CC[6a]HH)(H)2	H(CC[6a]CH)	110.7010	2.229	6	110.7010	4.969	6	110.7010	4.969	6	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:H-1:O-1:	C-4:	C(C[6a]C[6a]2)(CHO)(H)2	C(CC[6a]HH)(H)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CHO)(H)2	C(CC[6a]HH)(H)(O)	H(CC[6a]CH)	108.6180	0.042	2	108.6180	0.002	2	108.6180	0.002	2	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C(CC[6a]HH)(O)2	H(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C(CC[6a]HH)(O)2	H(CC[6a]CH)	108.7287	0.219	12	108.7287	0.048	12	108.7212	0.624	172	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(O)2	H(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(O)2	H(CC[6a]CH)	108.7206	0.817	160	108.7206	0.667	160	108.7212	0.624	172	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	C[6a]-3:C-3:H-1:O-1:	C-4:O-1:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(H)(O)	C(CC[6a]HO)(O)2	H(CC[6a]CO)	C(C[6a]C[6a]2)(COO)(H)(O)	C(CC[6a]HO)(O)2	H(CC[6a]CO)	107.4400	0.724	4	107.4400	0.524	4	107.4400	0.524	4	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	N-3:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(NC[6a]C)(CHH)(H)2	C(CHHN)(H)2	H(CCHN)	C(NC[6a]C)(CHH)(H)2	C(CHHN)(H)2	H(CCHN)	111.7782	1.413	4	111.7782	1.998	4	111.1880	2.035	6	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	N-3:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(NRhC)(CHH)(H)2	C(CHHN)(H)2	H(CCHN)	C(NRhC)(CHH)(H)2	C(CHHN)(H)2	H(CCHN)	110.0075	0.015	2	110.0075	0.000	2	111.1880	2.035	6	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(NC[6]H)(COO)(H)2	C(CHHN)(O)2	H(CCHN)	C(NC[6]H)(COO)(H)2	C(CHHN)(O)2	H(CCHN)	108.5360	0.011	2	108.5360	0.000	2	108.9880	3.736	19	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(NC[6a]C)(COO)(H)2	C(CHHN)(O)2	H(CCHN)	C(NC[6a]C)(COO)(H)2	C(CHHN)(O)2	H(CCHN)	109.0226	2.562	11	109.0226	6.564	11	108.9880	3.736	19	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(NC[6a]H)(COO)(H)2	C(CHHN)(O)2	H(CCHN)	C(NC[6a]H)(COO)(H)2	C(CHHN)(O)2	H(CCHN)	109.0752	0.477	6	109.0752	0.228	6	108.9880	3.736	19	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(N[5]C[5,6a]C[5])(CHH)(H)2	C(CN[5]HH)(H)2	H(CN[5]CH)	C(N[5]C[5,6a]C[5])(CHH)(H)2	C(CN[5]HH)(H)2	H(CN[5]CH)	109.0515	0.056	2	109.0515	0.003	2	108.9503	0.015	6	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(N[5]C[5]2)(CHH)(H)2	C(CN[5]HH)(H)2	H(CN[5]CH)	C(N[5]C[5]2)(CHH)(H)2	C(CN[5]HH)(H)2	H(CN[5]CH)	108.8997	0.121	4	108.8997	0.015	4	108.9503	0.015	6	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(N[5]C[5,6a]C[5])(COO)(H)2	C(CN[5]HH)(O)2	H(CN[5]CH)	C(N[5]C[5,6a]C[5])(COO)(H)2	C(CN[5]HH)(O)2	H(CN[5]CH)	109.0079	0.441	19	109.0079	0.194	19	108.8737	0.119	48	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(N[5]C[5,6a]N[5])(COO)(H)2	C(CN[5]HH)(O)2	H(CN[5]CH)	C(N[5]C[5,6a]N[5])(COO)(H)2	C(CN[5]HH)(O)2	H(CN[5]CH)	108.7925	0.156	6	108.7925	0.024	6	108.8737	0.119	48	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(N[5]C[5]2)(COO)(H)2	C(CN[5]HH)(O)2	H(CN[5]CH)	C(N[5]C[5]2)(COO)(H)2	C(CN[5]HH)(O)2	H(CN[5]CH)	108.8140	0.240	18	108.8140	0.058	18	108.8737	0.119	48	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(N[5]C[5]N[5])(COO)(H)2	C(CN[5]HH)(O)2	H(CN[5]CH)	C(N[5]C[5]N[5])(COO)(H)2	C(CN[5]HH)(O)2	H(CN[5]CH)	108.3495	0.021	2	108.3495	0.000	2	108.8737	0.119	48	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(N[5]C[5]S[5])(COO)(H)2	C(CN[5]HH)(O)2	H(CN[5]CH)	C(N[5]C[5]S[5])(COO)(H)2	C(CN[5]HH)(O)2	H(CN[5]CH)	108.9510	0.000	1	108.9510	0.000	1	108.8737	0.119	48	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(N[5]N[5]2)(COO)(H)2	C(CN[5]HH)(O)2	H(CN[5]CH)	C(N[5]N[5]2)(COO)(H)2	C(CN[5]HH)(O)2	H(CN[5]CH)	108.8650	0.014	2	108.8650	0.000	2	108.8737	0.119	48	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(N[5a]C[5a,6a]C[5a])(CHH)(H)2	C(CN[5a]HH)(H)2	H(CN[5a]CH)	C(N[5a]C[5a,6a]C[5a])(CHH)(H)2	C(CN[5a]HH)(H)2	H(CN[5a]CH)	107.9540	0.098	2	107.9540	0.010	2	107.9540	0.010	2	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	C(CN[5a]HH)(O)2	H(CN[5a]CH)	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	C(CN[5a]HH)(O)2	H(CN[5a]CH)	108.8595	0.271	10	108.8595	0.073	10	108.6478	1.858	27	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(N[5a]C[5a,6a]N[5a])(COO)(H)2	C(CN[5a]HH)(O)2	H(CN[5a]CH)	C(N[5a]C[5a,6a]N[5a])(COO)(H)2	C(CN[5a]HH)(O)2	H(CN[5a]CH)	108.8300	0.006	2	108.8300	0.000	2	108.6478	1.858	27	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(N[5a]C[5a]2)(COO)(H)2	C(CN[5a]HH)(O)2	H(CN[5a]CH)	C(N[5a]C[5a]2)(COO)(H)2	C(CN[5a]HH)(O)2	H(CN[5a]CH)	106.4885	0.244	2	106.4885	0.060	2	108.6478	1.858	27	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(N[5a]C[5a]N[5a])(COO)(H)2	C(CN[5a]HH)(O)2	H(CN[5a]CH)	C(N[5a]C[5a]N[5a])(COO)(H)2	C(CN[5a]HH)(O)2	H(CN[5a]CH)	108.7835	1.936	11	108.7835	3.749	11	108.6478	1.858	27	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(N[5a]N[5a]2)(COO)(H)2	C(CN[5a]HH)(O)2	H(CN[5a]CH)	C(N[5a]N[5a]2)(COO)(H)2	C(CN[5a]HH)(O)2	H(CN[5a]CH)	108.8200	0.048	2	108.8200	0.002	2	108.6478	1.858	27	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(N[6]C[6,6a]2)(CHH)(H)2	C(CN[6]HH)(H)2	H(CN[6]CH)	C(N[6]C[6,6a]2)(CHH)(H)2	C(CN[6]HH)(H)2	H(CN[6]CH)	111.6525	0.053	2	111.6525	0.003	2	107.4658	31.454	4	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(N[6]C[6]2)(CHH)(H)2	C(CN[6]HH)(H)2	H(CN[6]CH)	C(N[6]C[6]2)(CHH)(H)2	C(CN[6]HH)(H)2	H(CN[6]CH)	103.2792	4.924	2	103.2792	24.247	2	107.4658	31.454	4	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(N[6]C[6]2)(COO)(H)2	C(CN[6]HH)(O)2	H(CN[6]CH)	C(N[6]C[6]2)(COO)(H)2	C(CN[6]HH)(O)2	H(CN[6]CH)	109.1330	0.424	41	109.1330	0.180	41	109.1330	0.180	41	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:S-1:S-1:	C-4:	C(N[6]C[6]2)(CSS)(H)2	C(CN[6]HH)(S)2	H(CN[6]CH)	C(N[6]C[6]2)(CSS)(H)2	C(CN[6]HH)(S)2	H(CN[6]CH)	108.4650	0.000	1	108.4650	0.000	1	108.4650	0.000	1	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(N[6a]C[6a]2)(COO)(H)2	C(CN[6a]HH)(O)2	H(CN[6a]CH)	C(N[6a]C[6a]2)(COO)(H)2	C(CN[6a]HH)(O)2	H(CN[6a]CH)	109.1843	0.977	18	109.1843	0.955	18	109.1843	0.955	18	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	O-3:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(ONiH)(CHH)(H)2	C(CHHO)(H)2	H(CCHO)	C(ONiH)(CHH)(H)2	C(CHHO)(H)2	H(CCHO)	108.2245	5.854	2	108.2245	34.271	2	112.2968	110.935	4	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:1:1:	4:	O-3:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(ORu2)(CHH)(H)2	C(CHHO)(H)2	H(CCHO)	C(ORu2)(CHH)(H)2	C(CHHO)(H)2	H(CCHO)	116.3690	15.238	2	116.3690	232.201	2	112.2968	110.935	4	108.7440	2.509	624	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:F-1:H-1:	C-4:N-2:O-1:	C-4:	C(CNO)2(F)(H)	C(CCFH)(NC)(O)	H(CCCF)	C(CNO)2(F)(H)	C(CCFH)(NC)(O)	H(CCCF)	108.6730	0.322	2	108.6730	0.104	2	108.6730	0.104	2	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:F-1:H-1:	C-4:O-2:O-1:	C-4:	C(CNO)(COO)(F)(H)	C(CCFH)(OC)(O)	H(CCCF)	C(CNO)(COO)(F)(H)	C(CCFH)(OC)(O)	H(CCCF)	110.9000	0.000	1	110.9000	0.000	1	110.0647	1.135	3	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:F-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)2(F)(H)	C(CCFH)(OC)(O)	H(CCCF)	C(COO)2(F)(H)	C(CCFH)(OC)(O)	H(CCCF)	109.6470	1.106	2	109.6470	1.223	2	110.0647	1.135	3	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:N-2:H-1:	C-4:	C(CHN)(CNO)(H)2	C(CCHH)(NN)(H)	H(CCCH)	C(CHN)(CNO)(H)2	C(CCHH)(NN)(H)	H(CCCH)	109.6265	0.021	2	109.6265	0.000	2	109.6265	0.000	2	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(CCS)(CNO)(H)2	C(CCHH)(NC)(O)	H(CCCH)	C(CCS)(CNO)(H)2	C(CCHH)(NC)(O)	H(CCCH)	108.7402	0.074	6	108.7402	0.006	6	108.7402	0.006	6	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCC)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CCC)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.0272	0.661	10	109.0272	0.437	10	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCC)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CCC)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.9039	0.206	15	108.9039	0.042	15	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCC)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	C(CCC)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	108.1350	0.031	2	108.1350	0.001	2	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCC)(COO)(H)2	C(CCHH)(OPd)(O)	H(CCCH)	C(CCC)(COO)(H)2	C(CCHH)(OPd)(O)	H(CCCH)	108.3435	0.029	2	108.3435	0.001	2	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CCH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	106.4977	2.632	14	106.4977	6.928	14	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CCH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	109.3306	2.229	9	109.3306	4.970	9	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCH)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	C(CCH)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	108.0025	0.015	2	108.0025	0.000	2	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCH)(COO)(H)2	C(CCHH)(OSi)(O)	H(CCCH)	C(CCH)(COO)(H)2	C(CCHH)(OSi)(O)	H(CCCH)	106.3845	1.422	2	106.3845	2.022	2	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCN)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CCN)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.8115	0.298	26	108.8115	0.089	26	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCN)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	C(CCN)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	106.3012	0.197	4	106.3012	0.039	4	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCO)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CCO)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.9452	0.614	14	108.9452	0.377	14	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCP)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CCP)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.3325	0.023	2	108.3325	0.001	2	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCS)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CCS)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.0580	0.011	2	109.0580	0.000	2	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]C)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[5]C)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.0053	0.220	3	109.0053	0.049	3	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]2)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[5a]2)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.1805	0.019	2	109.1805	0.000	2	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]C[5])(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[5a]C[5])(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.7215	0.054	2	108.7215	0.003	2	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]O)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[5a]O)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.5270	0.013	2	109.5270	0.000	2	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]C)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CC[6a]C)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.8367	0.183	3	108.8367	0.034	3	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]C[5])(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CC[6a]C[5])(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	107.8040	0.017	2	107.8040	0.000	2	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]O)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[6a]O)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.9080	0.149	3	108.9080	0.022	3	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CClC)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CClC)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	105.8860	1.078	2	105.8860	1.161	2	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CNO)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CNO)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.2183	0.095	3	109.2183	0.009	3	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)2(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(COO)2(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.5252	0.356	44	109.5252	0.127	44	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)2(H)2	C(CCHH)(OCo)(O)	H(CCCH)	C(COO)2(H)2	C(CCHH)(OCo)(O)	H(CCCH)	107.3044	1.478	43	107.3044	2.184	43	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)2(H)2	C(CCHH)(OCr)(O)	H(CCCH)	C(COO)2(H)2	C(CCHH)(OCr)(O)	H(CCCH)	109.3130	2.086	4	109.3130	4.353	4	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)2(H)2	C(CCHH)(OCu)(O)	H(CCCH)	C(COO)2(H)2	C(CCHH)(OCu)(O)	H(CCCH)	107.7296	1.531	62	107.7296	2.344	62	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)2(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(COO)2(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.4662	1.249	171	108.4662	1.559	171	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)2(H)2	C(CCHH)(OMg)(O)	H(CCCH)	C(COO)2(H)2	C(CCHH)(OMg)(O)	H(CCCH)	107.8134	0.730	8	107.8134	0.533	8	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)2(H)2	C(CCHH)(OMn)(O)	H(CCCH)	C(COO)2(H)2	C(CCHH)(OMn)(O)	H(CCCH)	108.6063	1.326	9	108.6063	1.759	9	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)2(H)2	C(CCHH)(ONi)(O)	H(CCCH)	C(COO)2(H)2	C(CCHH)(ONi)(O)	H(CCCH)	107.0838	1.502	41	107.0838	2.255	41	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)2(H)2	C(CCHH)(OOs)(O)	H(CCCH)	C(COO)2(H)2	C(CCHH)(OOs)(O)	H(CCCH)	107.9327	0.032	4	107.9327	0.001	4	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)2(H)2	C(CCHH)(OPd)(O)	H(CCCH)	C(COO)2(H)2	C(CCHH)(OPd)(O)	H(CCCH)	108.6386	0.675	7	108.6386	0.456	7	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)2(H)2	C(CCHH)(OPt)(O)	H(CCCH)	C(COO)2(H)2	C(CCHH)(OPt)(O)	H(CCCH)	109.1765	0.048	4	109.1765	0.002	4	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)2(H)2	C(CCHH)(ORe)(O)	H(CCCH)	C(COO)2(H)2	C(CCHH)(ORe)(O)	H(CCCH)	107.2573	0.806	12	107.2573	0.650	12	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)2(H)2	C(CCHH)(ORu)(O)	H(CCCH)	C(COO)2(H)2	C(CCHH)(ORu)(O)	H(CCCH)	106.6287	0.045	4	106.6287	0.002	4	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)2(H)2	C(CCHH)(OZn)(O)	H(CCCH)	C(COO)2(H)2	C(CCHH)(OZn)(O)	H(CCCH)	107.4239	0.952	17	107.4239	0.907	17	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CP[5]C)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CP[5]C)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.4560	0.059	2	108.4560	0.004	2	108.2050	2.082	558	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-2:H-1:	C-4:	C(CHN)(NCH)(H)2	C(CHHN)(NN)(H)	H(CCHN)	C(CHN)(NCH)(H)2	C(CHHN)(NN)(H)	H(CCHN)	108.8655	0.077	4	108.8655	0.006	4	108.8655	0.006	4	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(CNO)(NCC)(H)2	C(CHHN)(NC)(O)	H(CCHN)	C(CNO)(NCC)(H)2	C(CHHN)(NC)(O)	H(CCHN)	108.9570	0.832	2	108.9570	0.691	2	108.3756	6.738	8	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(CNO)(NCH)(H)2	C(CHHN)(NC)(O)	H(CCHN)	C(CNO)(NCH)(H)2	C(CHHN)(NC)(O)	H(CCHN)	108.1818	3.019	6	108.1818	9.115	6	108.3756	6.738	8	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(NCC)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(COO)(NCC)(H)2	C(CHHN)(OC)(O)	H(CCHN)	108.8166	1.455	91	108.8166	2.118	91	108.8885	1.145	453	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(NCC)(H)2	C(CHHN)(OGa)(O)	H(CCHN)	C(COO)(NCC)(H)2	C(CHHN)(OGa)(O)	H(CCHN)	108.2930	0.038	5	108.2930	0.001	5	108.8885	1.145	453	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(NCC)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(COO)(NCC)(H)2	C(CHHN)(OH)(O)	H(CCHN)	108.4218	1.236	30	108.4218	1.528	30	108.8885	1.145	453	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(NCC)(H)2	C(CHHN)(OIn)(O)	H(CCHN)	C(COO)(NCC)(H)2	C(CHHN)(OIn)(O)	H(CCHN)	109.3112	0.589	9	109.3112	0.347	9	108.8885	1.145	453	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	H(CCHN)	109.1010	0.593	147	109.1010	0.352	147	108.8885	1.145	453	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(NCH)(H)2	C(CHHN)(OCo)(O)	H(CCHN)	C(COO)(NCH)(H)2	C(CHHN)(OCo)(O)	H(CCHN)	107.2897	2.642	6	107.2897	6.980	6	108.8885	1.145	453	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(NCH)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(COO)(NCH)(H)2	C(CHHN)(OH)(O)	H(CCHN)	108.9162	0.780	108	108.9162	0.608	108	108.8885	1.145	453	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(NCH)(H)2	C(CHHN)(OPd)(O)	H(CCHN)	C(COO)(NCH)(H)2	C(CHHN)(OPd)(O)	H(CCHN)	108.7680	0.051	2	108.7680	0.003	2	108.8885	1.145	453	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(NCN)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(COO)(NCN)(H)2	C(CHHN)(OH)(O)	H(CCHN)	105.6185	3.698	4	105.6185	13.676	4	108.8885	1.145	453	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(NCO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(COO)(NCO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	109.4378	0.431	6	109.4378	0.186	6	108.8885	1.145	453	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(NCS)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(COO)(NCS)(H)2	C(CHHN)(OC)(O)	H(CCHN)	108.6980	0.388	4	108.6980	0.151	4	108.8885	1.145	453	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(NHH)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(COO)(NHH)(H)2	C(CHHN)(OH)(O)	H(CCHN)	109.6453	0.013	3	109.6453	0.000	3	108.8885	1.145	453	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(NHS)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(COO)(NHS)(H)2	C(CHHN)(OC)(O)	H(CCHN)	109.2603	0.451	10	109.2603	0.204	10	108.8885	1.145	453	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(NHS)(H)2	C(CHHN)(OCu)(O)	H(CCHN)	C(COO)(NHS)(H)2	C(CHHN)(OCu)(O)	H(CCHN)	109.3505	0.036	2	109.3505	0.001	2	108.8885	1.145	453	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(NHS)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(COO)(NHS)(H)2	C(CHHN)(OH)(O)	H(CCHN)	108.9588	0.359	12	108.9588	0.129	12	108.8885	1.145	453	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(NHS)(H)2	C(CHHN)(OMn)(O)	H(CCHN)	C(COO)(NHS)(H)2	C(CHHN)(OMn)(O)	H(CCHN)	108.6710	0.072	4	108.6710	0.005	4	108.8885	1.145	453	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(NHS)(H)2	C(CHHN)(OZn)(O)	H(CCHN)	C(COO)(NHS)(H)2	C(CHHN)(OZn)(O)	H(CCHN)	109.3145	0.021	2	109.3145	0.000	2	108.8885	1.145	453	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(NPP)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(COO)(NPP)(H)2	C(CHHN)(OC)(O)	H(CCHN)	108.6520	0.393	8	108.6520	0.155	8	108.8885	1.145	453	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:N-3:H-1:H-1:	C-4:S-2:H-1:	C-4:	C(CHS)(NCC)(H)2	C(CHHN)(SC)(H)	H(CCHN)	C(CHS)(NCC)(H)2	C(CHHN)(SC)(H)	H(CCHN)	108.8430	0.030	2	108.8430	0.001	2	108.8430	0.001	2	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C-3:S-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(SCC)(H)2	C(CHHS)(OH)(O)	H(CCHS)	C(COO)(SCC)(H)2	C(CHHS)(OH)(O)	H(CCHS)	109.5985	0.009	2	109.5985	0.000	2	109.5985	0.000	2	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,5a]C[5])(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	C(C[5]C[5,5a]C[5])(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	108.2380	0.007	2	108.2380	0.000	2	108.2339	0.591	37	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6]C[5])(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	C(C[5]C[5,6]C[5])(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	108.9190	0.028	2	108.9190	0.001	2	108.2339	0.591	37	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[5])(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5])(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	106.0530	1.854	2	106.0530	3.437	2	108.2339	0.591	37	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[5])(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5])(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	108.2845	0.435	4	108.2845	0.190	4	108.2339	0.591	37	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5]2)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.6591	0.468	7	108.6591	0.219	7	108.2339	0.591	37	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2)(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	C(C[5]C[5]2)(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	108.0060	0.006	2	108.0060	0.000	2	108.2339	0.591	37	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]N[5])(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5]N[5])(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	107.8880	0.958	4	107.8880	0.919	4	108.2339	0.591	37	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]N[5])(COO)(H)2	C(CC[5]HH)(ONi)(O)	H(CC[5]CH)	C(C[5]C[5]N[5])(COO)(H)2	C(CC[5]HH)(ONi)(O)	H(CC[5]CH)	108.4365	0.030	2	108.4365	0.001	2	108.2339	0.591	37	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]N[5])(COO)(H)2	C(CC[5]HH)(OZn)(O)	H(CC[5]CH)	C(C[5]C[5]N[5])(COO)(H)2	C(CC[5]HH)(OZn)(O)	H(CC[5]CH)	108.3070	0.008	2	108.3070	0.000	2	108.2339	0.591	37	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]P[5])(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	C(C[5]C[5]P[5])(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	108.4760	0.006	2	108.4760	0.000	2	108.2339	0.591	37	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]S[5])(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	C(C[5]C[5]S[5])(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	108.7910	0.008	2	108.7910	0.000	2	108.2339	0.591	37	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]N[5,6]C[5])(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]N[5,6]C[5])(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.1600	0.023	2	108.1600	0.001	2	108.2339	0.591	37	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]N[5]2)(COO)(H)2	C(CC[5]HH)(ONi)(O)	H(CC[5]CH)	C(C[5]N[5]2)(COO)(H)2	C(CC[5]HH)(ONi)(O)	H(CC[5]CH)	108.1442	0.068	4	108.1442	0.005	4	108.2339	0.591	37	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:C-2:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCO)(H)2	C(CC[5a]HH)(CC)(O)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCO)(H)2	C(CC[5a]HH)(CC)(O)	H(CC[5a]CH)	109.7228	0.086	5	109.7228	0.007	5	109.7228	0.007	5	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C(CC[5a]HH)(NS)(O)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C(CC[5a]HH)(NS)(O)	H(CC[5a]CH)	108.1030	0.028	2	108.1030	0.001	2	108.1030	0.001	2	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a,6]C[5a])(COO)(H)2	C(CC[5a]HH)(OH)(O)	H(CC[5a]CH)	C(C[5a]C[5a,6]C[5a])(COO)(H)2	C(CC[5a]HH)(OH)(O)	H(CC[5a]CH)	108.8490	0.000	1	108.8490	0.000	1	108.5858	1.445	248	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a,6]N[5a])(COO)(H)2	C(CC[5a]HH)(OC)(O)	H(CC[5a]CH)	C(C[5a]C[5a,6]N[5a])(COO)(H)2	C(CC[5a]HH)(OC)(O)	H(CC[5a]CH)	108.3083	0.139	4	108.3083	0.019	4	108.5858	1.445	248	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C(CC[5a]HH)(OC)(O)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C(CC[5a]HH)(OC)(O)	H(CC[5a]CH)	108.7899	0.450	19	108.7899	0.202	19	108.5858	1.445	248	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C(CC[5a]HH)(OCo)(O)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C(CC[5a]HH)(OCo)(O)	H(CC[5a]CH)	108.8965	0.052	2	108.8965	0.003	2	108.5858	1.445	248	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C(CC[5a]HH)(OH)(O)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C(CC[5a]HH)(OH)(O)	H(CC[5a]CH)	107.9195	2.042	59	107.9195	4.169	59	108.5858	1.445	248	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C(CC[5a]HH)(ONi)(O)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C(CC[5a]HH)(ONi)(O)	H(CC[5a]CH)	108.9630	0.085	2	108.9630	0.007	2	108.5858	1.445	248	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a,6a]N[5a])(COO)(H)2	C(CC[5a]HH)(OC)(O)	H(CC[5a]CH)	C(C[5a]C[5a,6a]N[5a])(COO)(H)2	C(CC[5a]HH)(OC)(O)	H(CC[5a]CH)	108.7517	0.079	3	108.7517	0.006	3	108.5858	1.445	248	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a,6a]S[5a])(COO)(H)2	C(CC[5a]HH)(OC)(O)	H(CC[5a]CH)	C(C[5a]C[5a,6a]S[5a])(COO)(H)2	C(CC[5a]HH)(OC)(O)	H(CC[5a]CH)	106.8360	0.057	2	106.8360	0.003	2	108.5858	1.445	248	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a]2)(COO)(H)2	C(CC[5a]HH)(OC)(O)	H(CC[5a]CH)	C(C[5a]C[5a]2)(COO)(H)2	C(CC[5a]HH)(OC)(O)	H(CC[5a]CH)	108.9870	0.128	6	108.9870	0.016	6	108.5858	1.445	248	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a]2)(COO)(H)2	C(CC[5a]HH)(OC[6a])(O)	H(CC[5a]CH)	C(C[5a]C[5a]2)(COO)(H)2	C(CC[5a]HH)(OC[6a])(O)	H(CC[5a]CH)	108.9367	0.027	3	108.9367	0.001	3	108.5858	1.445	248	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a]2)(COO)(H)2	C(CC[5a]HH)(OH)(O)	H(CC[5a]CH)	C(C[5a]C[5a]2)(COO)(H)2	C(CC[5a]HH)(OH)(O)	H(CC[5a]CH)	109.5150	0.553	4	109.5150	0.305	4	108.5858	1.445	248	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a]N[5a])(COO)(H)2	C(CC[5a]HH)(OC)(O)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(COO)(H)2	C(CC[5a]HH)(OC)(O)	H(CC[5a]CH)	108.7349	1.140	23	108.7349	1.300	23	108.5858	1.445	248	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a]N[5a])(COO)(H)2	C(CC[5a]HH)(OH)(O)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(COO)(H)2	C(CC[5a]HH)(OH)(O)	H(CC[5a]CH)	109.4878	2.140	6	109.4878	4.580	6	108.5858	1.445	248	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a]O[5a])(COO)(H)2	C(CC[5a]HH)(OC)(O)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(COO)(H)2	C(CC[5a]HH)(OC)(O)	H(CC[5a]CH)	108.8556	0.261	52	108.8556	0.068	52	108.5858	1.445	248	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a]O[5a])(COO)(H)2	C(CC[5a]HH)(OH)(O)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(COO)(H)2	C(CC[5a]HH)(OH)(O)	H(CC[5a]CH)	108.6533	0.330	44	108.6533	0.109	44	108.5858	1.445	248	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a]S[5a])(COO)(H)2	C(CC[5a]HH)(OC)(O)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(COO)(H)2	C(CC[5a]HH)(OC)(O)	H(CC[5a]CH)	109.1470	0.059	2	109.1470	0.004	2	108.5858	1.445	248	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]N[5,5a]C[5a])(COO)(H)2	C(CC[5a]HH)(OC)(O)	H(CC[5a]CH)	C(C[5a]N[5,5a]C[5a])(COO)(H)2	C(CC[5a]HH)(OC)(O)	H(CC[5a]CH)	108.6730	0.068	2	108.6730	0.005	2	108.5858	1.445	248	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]N[5a,5a]C[5a])(COO)(H)2	C(CC[5a]HH)(OC)(O)	H(CC[5a]CH)	C(C[5a]N[5a,5a]C[5a])(COO)(H)2	C(CC[5a]HH)(OC)(O)	H(CC[5a]CH)	108.7830	0.209	6	108.7830	0.044	6	108.5858	1.445	248	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]N[5a,6a]C[5a])(COO)(H)2	C(CC[5a]HH)(OC)(O)	H(CC[5a]CH)	C(C[5a]N[5a,6a]C[5a])(COO)(H)2	C(CC[5a]HH)(OC)(O)	H(CC[5a]CH)	108.7195	0.006	2	108.7195	0.000	2	108.5858	1.445	248	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]N[5a]2)(COO)(H)2	C(CC[5a]HH)(OC)(O)	H(CC[5a]CH)	C(C[5a]N[5a]2)(COO)(H)2	C(CC[5a]HH)(OC)(O)	H(CC[5a]CH)	108.8185	0.005	2	108.8185	0.000	2	108.5858	1.445	248	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]N[5a]2)(COO)(H)2	C(CC[5a]HH)(OH)(O)	H(CC[5a]CH)	C(C[5a]N[5a]2)(COO)(H)2	C(CC[5a]HH)(OH)(O)	H(CC[5a]CH)	109.0067	0.385	4	109.0067	0.148	4	108.5858	1.445	248	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6,6]-3:C-3:H-1:H-1:	C-4:N-2:H-1:	C-4:	C(C[6,6]C[3x6]C[6,6])(CHN)(H)2	C(CC[6,6]HH)(NS)(H)	H(CC[6,6]CH)	C(C[6,6]C[3x6]C[6,6])(CHN)(H)2	C(CC[6,6]HH)(NS)(H)	H(CC[6,6]CH)	107.9700	0.051	2	107.9700	0.003	2	107.9700	0.003	2	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6]C[6])(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	C(C[6]C[6,6]C[6])(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	108.4922	0.167	4	108.4922	0.028	4	108.5254	1.182	33	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6a]C[6])(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6,6a]C[6])(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	108.6805	0.023	2	108.6805	0.001	2	108.5254	1.182	33	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6a]C[6])(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	C(C[6]C[6,6a]C[6])(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	108.8715	0.057	2	108.8715	0.003	2	108.5254	1.182	33	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6]2)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	109.5285	0.071	2	109.5285	0.005	2	108.5254	1.182	33	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2)(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	C(C[6]C[6]2)(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	107.4782	2.280	6	107.4782	5.196	6	108.5254	1.182	33	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]N[6])(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6]N[6])(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	108.5113	0.423	4	108.5113	0.179	4	108.5254	1.182	33	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]N[6])(COO)(H)2	C(CC[6]HH)(ONi)(O)	H(CC[6]CH)	C(C[6]C[6]N[6])(COO)(H)2	C(CC[6]HH)(ONi)(O)	H(CC[6]CH)	108.2480	0.000	1	108.2480	0.000	1	108.5254	1.182	33	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]N[6])(COO)(H)2	C(CC[6]HH)(ORh)(O)	H(CC[6]CH)	C(C[6]C[6]N[6])(COO)(H)2	C(CC[6]HH)(ORh)(O)	H(CC[6]CH)	108.7977	0.256	6	108.7977	0.066	6	108.5254	1.182	33	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]O[6])(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6]O[6])(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	108.6350	0.063	4	108.6350	0.004	4	108.5254	1.182	33	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]N[5,6]C[6])(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]N[5,6]C[6])(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	109.3600	0.137	2	109.3600	0.019	2	108.5254	1.182	33	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:Br-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(Br)(H)	C(CC[6a]BrH)(OC[6])(O)	H(CC[6a]BrC)	C(C[6a]C[6a]2)(COO)(Br)(H)	C(CC[6a]BrH)(OC[6])(O)	H(CC[6a]BrC)	108.3820	0.000	1	108.3820	0.000	1	108.3820	0.000	1	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:F-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(F)(H)	C(CC[6a]FH)(OC)(O)	H(CC[6a]CF)	C(C[6a]C[6a]2)(COO)(F)(H)	C(CC[6a]FH)(OC)(O)	H(CC[6a]CF)	108.2415	0.695	2	108.2415	0.483	2	108.9067	1.569	3	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:F-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]N[6a])(COO)(F)(H)	C(CC[6a]FH)(OC)(O)	H(CC[6a]CF)	C(C[6a]C[6a]N[6a])(COO)(F)(H)	C(CC[6a]FH)(OC)(O)	H(CC[6a]CF)	110.2370	0.000	1	110.2370	0.000	1	108.9067	1.569	3	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-2:H-1:	C-4:	C(C[6a]C[6a]2)(CHN)(H)2	C(CC[6a]HH)(NC[6a])(H)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CHN)(H)2	C(CC[6a]HH)(NC[6a])(H)	H(CC[6a]CH)	110.8450	0.011	2	110.8450	0.000	2	109.1427	7.654	6	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-2:H-1:	C-4:	C(C[6a]C[6a]2)(CHN)(H)2	C(CC[6a]HH)(NN)(H)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CHN)(H)2	C(CC[6a]HH)(NN)(H)	H(CC[6a]CH)	108.2915	3.140	4	108.2915	9.859	4	109.1427	7.654	6	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NC)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NC)(O)	H(CC[6a]CH)	108.9330	0.027	2	108.9330	0.001	2	108.5215	2.095	10	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NC[4])(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NC[4])(O)	H(CC[6a]CH)	109.9910	0.014	2	109.9910	0.000	2	108.5215	2.095	10	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NC[6a])(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NC[6a])(O)	H(CC[6a]CH)	107.8945	1.539	6	107.8945	2.368	6	108.5215	2.095	10	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[5,6a]C[6a])(COO)(H)2	C(CC[6a]HH)(OC)(O)	H(CC[6a]CH)	C(C[6a]C[5,6a]C[6a])(COO)(H)2	C(CC[6a]HH)(OC)(O)	H(CC[6a]CH)	108.3880	0.000	1	108.3880	0.000	1	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[5a,6a]C[6a])(COO)(H)2	C(CC[6a]HH)(OC)(O)	H(CC[6a]CH)	C(C[6a]C[5a,6a]C[6a])(COO)(H)2	C(CC[6a]HH)(OC)(O)	H(CC[6a]CH)	109.0805	0.009	2	109.0805	0.000	2	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6,6a]C[6a])(COO)(H)2	C(CC[6a]HH)(OC)(O)	H(CC[6a]CH)	C(C[6a]C[6,6a]C[6a])(COO)(H)2	C(CC[6a]HH)(OC)(O)	H(CC[6a]CH)	109.5920	0.021	2	109.5920	0.000	2	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6,6a]C[6a])(COO)(H)2	C(CC[6a]HH)(OH)(O)	H(CC[6a]CH)	C(C[6a]C[6,6a]C[6a])(COO)(H)2	C(CC[6a]HH)(OH)(O)	H(CC[6a]CH)	109.0045	0.021	4	109.0045	0.000	4	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C(CC[6a]HH)(OC)(O)	H(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C(CC[6a]HH)(OC)(O)	H(CC[6a]CH)	108.7154	0.200	14	108.7154	0.040	14	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C(CC[6a]HH)(OC[6a])(O)	H(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C(CC[6a]HH)(OC[6a])(O)	H(CC[6a]CH)	108.8210	0.024	4	108.8210	0.001	4	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C(CC[6a]HH)(OCo)(O)	H(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C(CC[6a]HH)(OCo)(O)	H(CC[6a]CH)	108.4765	0.016	2	108.4765	0.000	2	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C(CC[6a]HH)(OH)(O)	H(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C(CC[6a]HH)(OH)(O)	H(CC[6a]CH)	108.6358	0.341	22	108.6358	0.116	22	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OB[6a])(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OB[6a])(O)	H(CC[6a]CH)	103.6615	0.636	2	103.6615	0.404	2	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OC)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OC)(O)	H(CC[6a]CH)	108.6275	1.171	102	108.6275	1.372	102	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OC[3,6])(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OC[3,6])(O)	H(CC[6a]CH)	108.5685	0.023	2	108.5685	0.001	2	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OC[5])(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OC[5])(O)	H(CC[6a]CH)	109.4230	0.170	4	109.4230	0.029	4	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OC[6])(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OC[6])(O)	H(CC[6a]CH)	109.0165	0.026	2	109.0165	0.001	2	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OC[6a])(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OC[6a])(O)	H(CC[6a]CH)	107.7455	0.030	2	107.7455	0.001	2	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OCd)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OCd)(O)	H(CC[6a]CH)	108.8410	0.042	2	108.8410	0.002	2	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OCo)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OCo)(O)	H(CC[6a]CH)	108.3883	0.864	6	108.3883	0.746	6	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OH)(O)	H(CC[6a]CH)	108.3506	1.371	143	108.3506	1.880	143	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OIn)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OIn)(O)	H(CC[6a]CH)	107.5307	1.680	4	107.5307	2.823	4	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OIr)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OIr)(O)	H(CC[6a]CH)	110.0195	0.177	4	110.0195	0.031	4	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OLi)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OLi)(O)	H(CC[6a]CH)	108.3100	0.038	2	108.3100	0.001	2	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(ON)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(ON)(O)	H(CC[6a]CH)	108.6438	1.338	10	108.6438	1.790	10	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(ON[6])(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(ON[6])(O)	H(CC[6a]CH)	110.0990	0.000	1	110.0990	0.000	1	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(ONi)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(ONi)(O)	H(CC[6a]CH)	108.6033	0.480	4	108.6033	0.231	4	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OP)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OP)(O)	H(CC[6a]CH)	108.6790	0.000	1	108.6790	0.000	1	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OSb)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OSb)(O)	H(CC[6a]CH)	109.1658	0.871	4	109.1658	0.759	4	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OSn)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OSn)(O)	H(CC[6a]CH)	109.2535	0.751	4	109.2535	0.564	4	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OZn)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OZn)(O)	H(CC[6a]CH)	109.0020	0.094	4	109.0020	0.009	4	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]N[6a])(COO)(H)2	C(CC[6a]HH)(OC)(O)	H(CC[6a]CH)	C(C[6a]C[6a]N[6a])(COO)(H)2	C(CC[6a]HH)(OC)(O)	H(CC[6a]CH)	109.0067	0.123	6	109.0067	0.015	6	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]N[6a])(COO)(H)2	C(CC[6a]HH)(ORh)(O)	H(CC[6a]CH)	C(C[6a]C[6a]N[6a])(COO)(H)2	C(CC[6a]HH)(ORh)(O)	H(CC[6a]CH)	109.0320	0.159	4	109.0320	0.025	4	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]N[5a,6a]C[6a])(COO)(H)2	C(CC[6a]HH)(OC)(O)	H(CC[6a]CH)	C(C[6a]N[5a,6a]C[6a])(COO)(H)2	C(CC[6a]HH)(OC)(O)	H(CC[6a]CH)	107.7720	2.133	4	107.7720	4.550	4	108.5359	1.482	368	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:S-2:O-1:	C-4:	C(C[6a]C[6a]2)(COS)(H)2	C(CC[6a]HH)(SFe)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(COS)(H)2	C(CC[6a]HH)(SFe)(O)	H(CC[6a]CH)	108.6905	0.036	2	108.6905	0.001	2	108.6905	0.001	2	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:S-2:S-1:	C-4:	C(C[6a]C[6a]2)(CSS)(H)2	C(CC[6a]HH)(SC)(S)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CSS)(H)2	C(CC[6a]HH)(SC)(S)	H(CC[6a]CH)	109.2920	0.052	2	109.2920	0.003	2	109.2920	0.003	2	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(NC[6a]C)(CNO)(H)2	C(CHHN)(NC)(O)	H(CCHN)	C(NC[6a]C)(CNO)(H)2	C(CHHN)(NC)(O)	H(CCHN)	107.6005	0.351	2	107.6005	0.124	2	108.1737	0.480	4	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(NC[6a]H)(CNO)(H)2	C(CHHN)(NC)(O)	H(CCHN)	C(NC[6a]H)(CNO)(H)2	C(CHHN)(NC)(O)	H(CCHN)	108.7470	0.058	2	108.7470	0.003	2	108.1737	0.480	4	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC[5]C)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(NC[5]C)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	109.0060	0.049	4	109.0060	0.002	4	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC[5]Cu)(COO)(H)2	C(CHHN)(OCu)(O)	H(CCHN)	C(NC[5]Cu)(COO)(H)2	C(CHHN)(OCu)(O)	H(CCHN)	109.5305	0.054	2	109.5305	0.003	2	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC[5]H)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(NC[5]H)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	108.9248	0.248	6	108.9248	0.062	6	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC[5a]C)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(NC[5a]C)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	109.0889	0.128	8	109.0889	0.016	8	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC[5a]H)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(NC[5a]H)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	109.4990	0.030	2	109.4990	0.001	2	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6]2)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(NC[6]2)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	108.7115	0.078	2	108.7115	0.006	2	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6]2)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(NC[6]2)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	108.7490	0.059	2	108.7490	0.004	2	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6]C)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(NC[6]C)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	108.7446	0.242	7	108.7446	0.059	7	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6]H)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(NC[6]H)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	109.1239	0.152	7	109.1239	0.023	7	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6a]2)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(NC[6a]2)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	109.0129	0.272	13	109.0129	0.074	13	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6a]C)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(NC[6a]C)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	108.8588	1.191	63	108.8588	1.419	63	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6a]C)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(NC[6a]C)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	108.5691	1.122	27	108.5691	1.259	27	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6a]H)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(NC[6a]H)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	109.2907	0.510	30	109.2907	0.260	30	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6a]H)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(NC[6a]H)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	108.8750	0.512	4	108.8750	0.262	4	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6a]H)(COO)(H)2	C(CHHN)(OLi)(O)	H(CCHN)	C(NC[6a]H)(COO)(H)2	C(CHHN)(OLi)(O)	H(CCHN)	108.2685	0.052	2	108.2685	0.003	2	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6a]H)(COO)(H)2	C(CHHN)(OMn)(O)	H(CCHN)	C(NC[6a]H)(COO)(H)2	C(CHHN)(OMn)(O)	H(CCHN)	108.5670	0.004	2	108.5670	0.000	2	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6a]N)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(NC[6a]N)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	108.7390	0.059	2	108.7390	0.004	2	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6a]S)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(NC[6a]S)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	109.3205	0.026	4	109.3205	0.001	4	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NCoC)(COO)(H)2	C(CHHN)(OCo)(O)	H(CCHN)	C(NCoC)(COO)(H)2	C(CHHN)(OCo)(O)	H(CCHN)	109.3642	0.048	4	109.3642	0.002	4	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NCuC)(COO)(H)2	C(CHHN)(OCu)(O)	H(CCHN)	C(NCuC)(COO)(H)2	C(CHHN)(OCu)(O)	H(CCHN)	109.9613	0.490	27	109.9613	0.240	27	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NMnC)(COO)(H)2	C(CHHN)(OMn)(O)	H(CCHN)	C(NMnC)(COO)(H)2	C(CHHN)(OMn)(O)	H(CCHN)	109.2835	0.052	2	109.2835	0.003	2	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NNiC)(COO)(H)2	C(CHHN)(ONi)(O)	H(CCHN)	C(NNiC)(COO)(H)2	C(CHHN)(ONi)(O)	H(CCHN)	109.6587	0.598	16	109.6587	0.358	16	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NPdC)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(NPdC)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	109.1048	0.777	6	109.1048	0.603	6	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NReC)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(NReC)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	108.8140	0.014	2	108.8140	0.000	2	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NReC)(COO)(H)2	C(CHHN)(ORe)(O)	H(CCHN)	C(NReC)(COO)(H)2	C(CHHN)(ORe)(O)	H(CCHN)	109.2752	0.610	4	109.2752	0.372	4	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NRhC)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(NRhC)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	108.9750	0.018	2	108.9750	0.000	2	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NSnC)(COO)(H)2	C(CHHN)(OSn)(O)	H(CCHN)	C(NSnC)(COO)(H)2	C(CHHN)(OSn)(O)	H(CCHN)	109.0820	3.636	2	109.0820	13.220	2	109.1057	0.809	252	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N-3:C-3:H-1:H-1:	C-4:S-2:H-1:	C-4:	C(NRhH)(CHS)(H)2	C(CHHN)(SRh)(H)	H(CCHN)	C(NRhH)(CHS)(H)2	C(CHHN)(SRh)(H)	H(CCHN)	111.8810	2.375	4	111.8810	5.642	4	111.8810	5.642	4	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(N[5]C[5]2)(CNO)(H)2	C(CN[5]HH)(NC)(O)	H(CN[5]CH)	C(N[5]C[5]2)(CNO)(H)2	C(CN[5]HH)(NC)(O)	H(CN[5]CH)	109.3240	0.023	2	109.3240	0.001	2	109.3205	0.000	4	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(N[5]C[5]2)(CNO)(H)2	C(CN[5]HH)(NC[6a])(O)	H(CN[5]CH)	C(N[5]C[5]2)(CNO)(H)2	C(CN[5]HH)(NC[6a])(O)	H(CN[5]CH)	109.3170	0.024	2	109.3170	0.001	2	109.3205	0.000	4	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-2:H-1:	C-4:	C(N[5]C[5]2)(CHO)(H)2	C(CN[5]HH)(OC)(H)	H(CN[5]CH)	C(N[5]C[5]2)(CHO)(H)2	C(CN[5]HH)(OC)(H)	H(CN[5]CH)	109.1950	0.000	1	109.1950	0.000	1	109.1950	0.000	1	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5,5]C[5])(COO)(H)2	C(CN[5]HH)(OH)(O)	H(CN[5]CH)	C(N[5]C[5,5]C[5])(COO)(H)2	C(CN[5]HH)(OH)(O)	H(CN[5]CH)	108.8170	0.018	2	108.8170	0.000	2	109.0476	0.562	196	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5,6a]C[5])(COO)(H)2	C(CN[5]HH)(OC)(O)	H(CN[5]CH)	C(N[5]C[5,6a]C[5])(COO)(H)2	C(CN[5]HH)(OC)(O)	H(CN[5]CH)	109.1725	0.186	4	109.1725	0.035	4	109.0476	0.562	196	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5,6a]C[5])(COO)(H)2	C(CN[5]HH)(OCo)(O)	H(CN[5]CH)	C(N[5]C[5,6a]C[5])(COO)(H)2	C(CN[5]HH)(OCo)(O)	H(CN[5]CH)	109.3130	0.000	1	109.3130	0.000	1	109.0476	0.562	196	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5,6a]C[5])(COO)(H)2	C(CN[5]HH)(OCu)(O)	H(CN[5]CH)	C(N[5]C[5,6a]C[5])(COO)(H)2	C(CN[5]HH)(OCu)(O)	H(CN[5]CH)	108.9910	0.018	2	108.9910	0.000	2	109.0476	0.562	196	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5,6a]C[5])(COO)(H)2	C(CN[5]HH)(OH)(O)	H(CN[5]CH)	C(N[5]C[5,6a]C[5])(COO)(H)2	C(CN[5]HH)(OH)(O)	H(CN[5]CH)	108.6642	1.310	10	108.6642	1.716	10	109.0476	0.562	196	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5,6a]C[5])(COO)(H)2	C(CN[5]HH)(OMn)(O)	H(CN[5]CH)	C(N[5]C[5,6a]C[5])(COO)(H)2	C(CN[5]HH)(OMn)(O)	H(CN[5]CH)	109.0915	0.037	2	109.0915	0.001	2	109.0476	0.562	196	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5,6a]C[5])(COO)(H)2	C(CN[5]HH)(OPd)(O)	H(CN[5]CH)	C(N[5]C[5,6a]C[5])(COO)(H)2	C(CN[5]HH)(OPd)(O)	H(CN[5]CH)	109.0555	0.052	2	109.0555	0.003	2	109.0476	0.562	196	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5,6a]C[5])(COO)(H)2	C(CN[5]HH)(OZn)(O)	H(CN[5]CH)	C(N[5]C[5,6a]C[5])(COO)(H)2	C(CN[5]HH)(OZn)(O)	H(CN[5]CH)	109.4195	0.043	2	109.4195	0.002	2	109.0476	0.562	196	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5,6a]N[5])(COO)(H)2	C(CN[5]HH)(OH)(O)	H(CN[5]CH)	C(N[5]C[5,6a]N[5])(COO)(H)2	C(CN[5]HH)(OH)(O)	H(CN[5]CH)	109.1346	0.607	8	109.1346	0.368	8	109.0476	0.562	196	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]2)(COO)(H)2	C(CN[5]HH)(OC)(O)	H(CN[5]CH)	C(N[5]C[5]2)(COO)(H)2	C(CN[5]HH)(OC)(O)	H(CN[5]CH)	109.0520	1.041	65	109.0520	1.083	65	109.0476	0.562	196	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]2)(COO)(H)2	C(CN[5]HH)(OC[6])(O)	H(CN[5]CH)	C(N[5]C[5]2)(COO)(H)2	C(CN[5]HH)(OC[6])(O)	H(CN[5]CH)	109.1248	0.320	8	109.1248	0.102	8	109.0476	0.562	196	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]2)(COO)(H)2	C(CN[5]HH)(OCo)(O)	H(CN[5]CH)	C(N[5]C[5]2)(COO)(H)2	C(CN[5]HH)(OCo)(O)	H(CN[5]CH)	108.6180	0.123	4	108.6180	0.015	4	109.0476	0.562	196	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]2)(COO)(H)2	C(CN[5]HH)(OH)(O)	H(CN[5]CH)	C(N[5]C[5]2)(COO)(H)2	C(CN[5]HH)(OH)(O)	H(CN[5]CH)	109.1616	0.441	49	109.1616	0.194	49	109.0476	0.562	196	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]2)(COO)(H)2	C(CN[5]HH)(ORu)(O)	H(CN[5]CH)	C(N[5]C[5]2)(COO)(H)2	C(CN[5]HH)(ORu)(O)	H(CN[5]CH)	107.7570	0.107	2	107.7570	0.012	2	109.0476	0.562	196	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]2)(COO)(H)2	C(CN[5]HH)(OSn)(O)	H(CN[5]CH)	C(N[5]C[5]2)(COO)(H)2	C(CN[5]HH)(OSn)(O)	H(CN[5]CH)	108.7908	0.298	6	108.7908	0.089	6	109.0476	0.562	196	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]N[5])(COO)(H)2	C(CN[5]HH)(OC)(O)	H(CN[5]CH)	C(N[5]C[5]N[5])(COO)(H)2	C(CN[5]HH)(OC)(O)	H(CN[5]CH)	109.0902	0.584	6	109.0902	0.341	6	109.0476	0.562	196	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]N[5])(COO)(H)2	C(CN[5]HH)(OH)(O)	H(CN[5]CH)	C(N[5]C[5]N[5])(COO)(H)2	C(CN[5]HH)(OH)(O)	H(CN[5]CH)	109.0564	0.465	11	109.0564	0.217	11	109.0476	0.562	196	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]O[5])(COO)(H)2	C(CN[5]HH)(OC)(O)	H(CN[5]CH)	C(N[5]C[5]O[5])(COO)(H)2	C(CN[5]HH)(OC)(O)	H(CN[5]CH)	109.4220	0.028	2	109.4220	0.001	2	109.0476	0.562	196	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]S[5])(COO)(H)2	C(CN[5]HH)(OC)(O)	H(CN[5]CH)	C(N[5]C[5]S[5])(COO)(H)2	C(CN[5]HH)(OC)(O)	H(CN[5]CH)	109.0394	0.114	8	109.0394	0.013	8	109.0476	0.562	196	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]S[5])(COO)(H)2	C(CN[5]HH)(OO)(O)	H(CN[5]CH)	C(N[5]C[5]S[5])(COO)(H)2	C(CN[5]HH)(OO)(O)	H(CN[5]CH)	109.2540	0.062	2	109.2540	0.004	2	109.0476	0.562	196	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]B[5a]C[5a])(COO)(H)2	C(CN[5a]HH)(OC)(O)	H(CN[5a]CH)	C(N[5a]B[5a]C[5a])(COO)(H)2	C(CN[5a]HH)(OC)(O)	H(CN[5a]CH)	108.9975	0.022	2	108.9975	0.000	2	109.0363	0.503	215	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]B[5a]C[5a])(COO)(H)2	C(CN[5a]HH)(OH)(O)	H(CN[5a]CH)	C(N[5a]B[5a]C[5a])(COO)(H)2	C(CN[5a]HH)(OH)(O)	H(CN[5a]CH)	108.7315	0.012	2	108.7315	0.000	2	109.0363	0.503	215	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]C[5a,6]C[5a])(COO)(H)2	C(CN[5a]HH)(OC)(O)	H(CN[5a]CH)	C(N[5a]C[5a,6]C[5a])(COO)(H)2	C(CN[5a]HH)(OC)(O)	H(CN[5a]CH)	108.9540	0.000	1	108.9540	0.000	1	109.0363	0.503	215	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]C[5a,6a]2)(COO)(H)2	C(CN[5a]HH)(OC)(O)	H(CN[5a]CH)	C(N[5a]C[5a,6a]2)(COO)(H)2	C(CN[5a]HH)(OC)(O)	H(CN[5a]CH)	108.2960	0.004	2	108.2960	0.000	2	109.0363	0.503	215	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]C[5a,6a]2)(COO)(H)2	C(CN[5a]HH)(OCu)(O)	H(CN[5a]CH)	C(N[5a]C[5a,6a]2)(COO)(H)2	C(CN[5a]HH)(OCu)(O)	H(CN[5a]CH)	108.4140	0.029	4	108.4140	0.001	4	109.0363	0.503	215	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]C[5a,6a]2)(COO)(H)2	C(CN[5a]HH)(OH)(O)	H(CN[5a]CH)	C(N[5a]C[5a,6a]2)(COO)(H)2	C(CN[5a]HH)(OH)(O)	H(CN[5a]CH)	108.8270	0.006	2	108.8270	0.000	2	109.0363	0.503	215	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]C[5a,6a]C[5a,6])(COO)(H)2	C(CN[5a]HH)(OC)(O)	H(CN[5a]CH)	C(N[5a]C[5a,6a]C[5a,6])(COO)(H)2	C(CN[5a]HH)(OC)(O)	H(CN[5a]CH)	109.1430	0.045	2	109.1430	0.002	2	109.0363	0.503	215	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	C(CN[5a]HH)(OC)(O)	H(CN[5a]CH)	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	C(CN[5a]HH)(OC)(O)	H(CN[5a]CH)	108.8700	1.115	49	108.8700	1.243	49	109.0363	0.503	215	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	C(CN[5a]HH)(OCo)(O)	H(CN[5a]CH)	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	C(CN[5a]HH)(OCo)(O)	H(CN[5a]CH)	108.4690	0.010	2	108.4690	0.000	2	109.0363	0.503	215	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	C(CN[5a]HH)(OH)(O)	H(CN[5a]CH)	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	C(CN[5a]HH)(OH)(O)	H(CN[5a]CH)	109.0929	0.247	8	109.0929	0.061	8	109.0363	0.503	215	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	C(CN[5a]HH)(OZn)(O)	H(CN[5a]CH)	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	C(CN[5a]HH)(OZn)(O)	H(CN[5a]CH)	108.6770	0.089	2	108.6770	0.008	2	109.0363	0.503	215	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]C[5a,6a]N[5a])(COO)(H)2	C(CN[5a]HH)(OC)(O)	H(CN[5a]CH)	C(N[5a]C[5a,6a]N[5a])(COO)(H)2	C(CN[5a]HH)(OC)(O)	H(CN[5a]CH)	109.3095	0.015	2	109.3095	0.000	2	109.0363	0.503	215	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]C[5a,6a]N[5a])(COO)(H)2	C(CN[5a]HH)(OH)(O)	H(CN[5a]CH)	C(N[5a]C[5a,6a]N[5a])(COO)(H)2	C(CN[5a]HH)(OH)(O)	H(CN[5a]CH)	109.0440	0.000	1	109.0440	0.000	1	109.0363	0.503	215	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]C[5a,6a]N[5a])(COO)(H)2	C(CN[5a]HH)(OMn)(O)	H(CN[5a]CH)	C(N[5a]C[5a,6a]N[5a])(COO)(H)2	C(CN[5a]HH)(OMn)(O)	H(CN[5a]CH)	108.6975	0.015	2	108.6975	0.000	2	109.0363	0.503	215	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]C[5a]2)(COO)(H)2	C(CN[5a]HH)(OC)(O)	H(CN[5a]CH)	C(N[5a]C[5a]2)(COO)(H)2	C(CN[5a]HH)(OC)(O)	H(CN[5a]CH)	109.2621	0.282	30	109.2621	0.079	30	109.0363	0.503	215	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]C[5a]2)(COO)(H)2	C(CN[5a]HH)(OH)(O)	H(CN[5a]CH)	C(N[5a]C[5a]2)(COO)(H)2	C(CN[5a]HH)(OH)(O)	H(CN[5a]CH)	109.0885	0.750	40	109.0885	0.563	40	109.0363	0.503	215	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]C[5a]N[5a])(COO)(H)2	C(CN[5a]HH)(OAg)(O)	H(CN[5a]CH)	C(N[5a]C[5a]N[5a])(COO)(H)2	C(CN[5a]HH)(OAg)(O)	H(CN[5a]CH)	108.7505	0.047	2	108.7505	0.002	2	109.0363	0.503	215	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]C[5a]N[5a])(COO)(H)2	C(CN[5a]HH)(OC)(O)	H(CN[5a]CH)	C(N[5a]C[5a]N[5a])(COO)(H)2	C(CN[5a]HH)(OC)(O)	H(CN[5a]CH)	109.0406	0.534	33	109.0406	0.285	33	109.0363	0.503	215	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]C[5a]N[5a])(COO)(H)2	C(CN[5a]HH)(OH)(O)	H(CN[5a]CH)	C(N[5a]C[5a]N[5a])(COO)(H)2	C(CN[5a]HH)(OH)(O)	H(CN[5a]CH)	109.2745	0.476	24	109.2745	0.227	24	109.0363	0.503	215	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]C[5a]S[5a])(COO)(H)2	C(CN[5a]HH)(OH)(O)	H(CN[5a]CH)	C(N[5a]C[5a]S[5a])(COO)(H)2	C(CN[5a]HH)(OH)(O)	H(CN[5a]CH)	109.0280	0.000	1	109.0280	0.000	1	109.0363	0.503	215	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]N[5a]2)(COO)(H)2	C(CN[5a]HH)(OH)(O)	H(CN[5a]CH)	C(N[5a]N[5a]2)(COO)(H)2	C(CN[5a]HH)(OH)(O)	H(CN[5a]CH)	109.1548	0.094	4	109.1548	0.009	4	109.0363	0.503	215	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6]C[6,6]2)(COO)(H)2	C(CN[6]HH)(OH)(O)	H(CN[6]CH)	C(N[6]C[6,6]2)(COO)(H)2	C(CN[6]HH)(OH)(O)	H(CN[6]CH)	109.3125	0.480	6	109.3125	0.231	6	109.0594	0.356	100	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6]C[6,6a]C[6])(COO)(H)2	C(CN[6]HH)(OC)(O)	H(CN[6]CH)	C(N[6]C[6,6a]C[6])(COO)(H)2	C(CN[6]HH)(OC)(O)	H(CN[6]CH)	109.2655	0.890	4	109.2655	0.793	4	109.0594	0.356	100	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6]C[6,6a]C[6])(COO)(H)2	C(CN[6]HH)(OH)(O)	H(CN[6]CH)	C(N[6]C[6,6a]C[6])(COO)(H)2	C(CN[6]HH)(OH)(O)	H(CN[6]CH)	108.7444	0.342	7	108.7444	0.117	7	109.0594	0.356	100	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6]C[6]2)(COO)(H)2	C(CN[6]HH)(OC)(O)	H(CN[6]CH)	C(N[6]C[6]2)(COO)(H)2	C(CN[6]HH)(OC)(O)	H(CN[6]CH)	109.0561	0.595	46	109.0561	0.354	46	109.0594	0.356	100	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6]C[6]2)(COO)(H)2	C(CN[6]HH)(OCo)(O)	H(CN[6]CH)	C(N[6]C[6]2)(COO)(H)2	C(CN[6]HH)(OCo)(O)	H(CN[6]CH)	108.6115	0.046	2	108.6115	0.002	2	109.0594	0.356	100	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6]C[6]2)(COO)(H)2	C(CN[6]HH)(OH)(O)	H(CN[6]CH)	C(N[6]C[6]2)(COO)(H)2	C(CN[6]HH)(OH)(O)	H(CN[6]CH)	109.2259	0.432	21	109.2259	0.187	21	109.0594	0.356	100	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6]C[6]2)(COO)(H)2	C(CN[6]HH)(ONi)(O)	H(CN[6]CH)	C(N[6]C[6]2)(COO)(H)2	C(CN[6]HH)(ONi)(O)	H(CN[6]CH)	108.9030	0.006	2	108.9030	0.000	2	109.0594	0.356	100	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6]C[6]2)(COO)(H)2	C(CN[6]HH)(OZn)(O)	H(CN[6]CH)	C(N[6]C[6]2)(COO)(H)2	C(CN[6]HH)(OZn)(O)	H(CN[6]CH)	108.9398	1.095	8	108.9398	1.200	8	109.0594	0.356	100	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6]C[6]S[6])(COO)(H)2	C(CN[6]HH)(OC)(O)	H(CN[6]CH)	C(N[6]C[6]S[6])(COO)(H)2	C(CN[6]HH)(OC)(O)	H(CN[6]CH)	108.7305	0.233	4	108.7305	0.054	4	109.0594	0.356	100	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:S-2:S-1:	C-4:	C(N[6]C[6]2)(CSS)(H)2	C(CN[6]HH)(SCd)(S)	H(CN[6]CH)	C(N[6]C[6]2)(CSS)(H)2	C(CN[6]HH)(SCd)(S)	H(CN[6]CH)	109.0160	0.279	2	109.0160	0.078	2	109.0160	0.078	2	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:N-2:H-1:	C-4:	C(N[6a]C[6a,6a]2)(CHN)(H)2	C(CN[6a]HH)(NN)(H)	H(CN[6a]CH)	C(N[6a]C[6a,6a]2)(CHN)(H)2	C(CN[6a]HH)(NN)(H)	H(CN[6a]CH)	109.0520	0.048	2	109.0520	0.002	2	109.0520	0.002	2	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(N[6a]C[6a]2)(CNO)(H)2	C(CN[6a]HH)(NC)(O)	H(CN[6a]CH)	C(N[6a]C[6a]2)(CNO)(H)2	C(CN[6a]HH)(NC)(O)	H(CN[6a]CH)	108.6920	0.044	2	108.6920	0.002	2	108.6920	0.002	2	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6a]C[5a,6a]C[6a])(COO)(H)2	C(CN[6a]HH)(OC)(O)	H(CN[6a]CH)	C(N[6a]C[5a,6a]C[6a])(COO)(H)2	C(CN[6a]HH)(OC)(O)	H(CN[6a]CH)	109.2103	1.014	4	109.2103	1.029	4	108.9585	0.485	72	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6a]C[6a,6a]2)(COO)(H)2	C(CN[6a]HH)(OC)(O)	H(CN[6a]CH)	C(N[6a]C[6a,6a]2)(COO)(H)2	C(CN[6a]HH)(OC)(O)	H(CN[6a]CH)	109.2745	0.005	2	109.2745	0.000	2	108.9585	0.485	72	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6a]C[6a,6a]2)(COO)(H)2	C(CN[6a]HH)(OH)(O)	H(CN[6a]CH)	C(N[6a]C[6a,6a]2)(COO)(H)2	C(CN[6a]HH)(OH)(O)	H(CN[6a]CH)	108.4955	2.375	2	108.4955	5.641	2	108.9585	0.485	72	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6a]C[6a,6a]2)(COO)(H)2	C(CN[6a]HH)(ONi)(O)	H(CN[6a]CH)	C(N[6a]C[6a,6a]2)(COO)(H)2	C(CN[6a]HH)(ONi)(O)	H(CN[6a]CH)	109.0765	0.015	2	109.0765	0.000	2	108.9585	0.485	72	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6a]C[6a,6a]C[6a])(COO)(H)2	C(CN[6a]HH)(OC)(O)	H(CN[6a]CH)	C(N[6a]C[6a,6a]C[6a])(COO)(H)2	C(CN[6a]HH)(OC)(O)	H(CN[6a]CH)	108.5545	0.261	4	108.5545	0.068	4	108.9585	0.485	72	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6a]C[6a,6a]C[6a])(COO)(H)2	C(CN[6a]HH)(OH)(O)	H(CN[6a]CH)	C(N[6a]C[6a,6a]C[6a])(COO)(H)2	C(CN[6a]HH)(OH)(O)	H(CN[6a]CH)	107.2430	2.951	2	107.2430	8.711	2	108.9585	0.485	72	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6a]C[6a]2)(COO)(H)2	C(CN[6a]HH)(OC)(O)	H(CN[6a]CH)	C(N[6a]C[6a]2)(COO)(H)2	C(CN[6a]HH)(OC)(O)	H(CN[6a]CH)	109.2715	0.163	14	109.2715	0.026	14	108.9585	0.485	72	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6a]C[6a]2)(COO)(H)2	C(CN[6a]HH)(OCd)(O)	H(CN[6a]CH)	C(N[6a]C[6a]2)(COO)(H)2	C(CN[6a]HH)(OCd)(O)	H(CN[6a]CH)	108.9263	0.381	4	108.9263	0.145	4	108.9585	0.485	72	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6a]C[6a]2)(COO)(H)2	C(CN[6a]HH)(OCo)(O)	H(CN[6a]CH)	C(N[6a]C[6a]2)(COO)(H)2	C(CN[6a]HH)(OCo)(O)	H(CN[6a]CH)	108.4370	0.031	2	108.4370	0.001	2	108.9585	0.485	72	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6a]C[6a]2)(COO)(H)2	C(CN[6a]HH)(OH)(O)	H(CN[6a]CH)	C(N[6a]C[6a]2)(COO)(H)2	C(CN[6a]HH)(OH)(O)	H(CN[6a]CH)	109.0959	0.559	17	109.0959	0.313	17	108.9585	0.485	72	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6a]C[6a]2)(COO)(H)2	C(CN[6a]HH)(OMn)(O)	H(CN[6a]CH)	C(N[6a]C[6a]2)(COO)(H)2	C(CN[6a]HH)(OMn)(O)	H(CN[6a]CH)	109.0650	0.070	4	109.0650	0.005	4	108.9585	0.485	72	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6a]C[6a]2)(COO)(H)2	C(CN[6a]HH)(ONi)(O)	H(CN[6a]CH)	C(N[6a]C[6a]2)(COO)(H)2	C(CN[6a]HH)(ONi)(O)	H(CN[6a]CH)	108.5065	0.009	2	108.5065	0.000	2	108.9585	0.485	72	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6a]C[6a]2)(COO)(H)2	C(CN[6a]HH)(OZn)(O)	H(CN[6a]CH)	C(N[6a]C[6a]2)(COO)(H)2	C(CN[6a]HH)(OZn)(O)	H(CN[6a]CH)	108.6865	0.033	2	108.6865	0.001	2	108.9585	0.485	72	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6a]C[6a]N[6a])(COO)(H)2	C(CN[6a]HH)(OC)(O)	H(CN[6a]CH)	C(N[6a]C[6a]N[6a])(COO)(H)2	C(CN[6a]HH)(OC)(O)	H(CN[6a]CH)	109.1335	0.011	4	109.1335	0.000	4	108.9585	0.485	72	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6a]C[6a]N[6a])(COO)(H)2	C(CN[6a]HH)(OH)(O)	H(CN[6a]CH)	C(N[6a]C[6a]N[6a])(COO)(H)2	C(CN[6a]HH)(OH)(O)	H(CN[6a]CH)	108.7974	0.268	7	108.7974	0.072	7	108.9585	0.485	72	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	O-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(OC[6a]Co)(COO)(H)2	C(CHHO)(OCo)(O)	H(CCHO)	C(OC[6a]Co)(COO)(H)2	C(CHHO)(OCo)(O)	H(CCHO)	109.9905	0.372	4	109.9905	0.138	4	109.1570	1.792	102	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	O-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(OC[6a]Ni)(COO)(H)2	C(CHHO)(ONi)(O)	H(CCHO)	C(OC[6a]Ni)(COO)(H)2	C(CHHO)(ONi)(O)	H(CCHO)	109.6621	0.089	7	109.6621	0.008	7	109.1570	1.792	102	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	O-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(OCdC)(COO)(H)2	C(CHHO)(OCd)(O)	H(CCHO)	C(OCdC)(COO)(H)2	C(CHHO)(OCd)(O)	H(CCHO)	109.6223	0.133	3	109.6223	0.018	3	109.1570	1.792	102	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	O-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(OCoC)(COO)(H)2	C(CHHO)(OCo)(O)	H(CCHO)	C(OCoC)(COO)(H)2	C(CHHO)(OCo)(O)	H(CCHO)	109.9590	0.358	19	109.9590	0.128	19	109.1570	1.792	102	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	O-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(OCoH)(COO)(H)2	C(CHHO)(OCo)(O)	H(CCHO)	C(OCoH)(COO)(H)2	C(CHHO)(OCo)(O)	H(CCHO)	109.6555	0.207	2	109.6555	0.043	2	109.1570	1.792	102	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	O-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(OCuC)(COO)(H)2	C(CHHO)(OCu)(O)	H(CCHO)	C(OCuC)(COO)(H)2	C(CHHO)(OCu)(O)	H(CCHO)	108.2264	1.616	40	108.2264	2.611	40	109.1570	1.792	102	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	O-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(OCuH)(COO)(H)2	C(CHHO)(OCu)(O)	H(CCHO)	C(OCuH)(COO)(H)2	C(CHHO)(OCu)(O)	H(CCHO)	109.5680	0.220	5	109.5680	0.048	5	109.1570	1.792	102	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	O-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(OMgH)(COO)(H)2	C(CHHO)(OMg)(O)	H(CCHO)	C(OMgH)(COO)(H)2	C(CHHO)(OMg)(O)	H(CCHO)	110.2975	1.292	2	110.2975	1.669	2	109.1570	1.792	102	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	O-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(ONiC)(COO)(H)2	C(CHHO)(ONi)(O)	H(CCHO)	C(ONiC)(COO)(H)2	C(CHHO)(ONi)(O)	H(CCHO)	109.6115	0.995	16	109.6115	0.990	16	109.1570	1.792	102	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	O-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(OSrC)(COO)(H)2	C(CHHO)(OSr)(O)	H(CCHO)	C(OSrC)(COO)(H)2	C(CHHO)(OSr)(O)	H(CCHO)	109.4357	0.042	4	109.4357	0.002	4	109.1570	1.792	102	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	S-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SC[3x3,3x5,12x6]Co)(COO)(H)2	C(CHHS)(OC)(O)	H(CCHS)	C(SC[3x3,3x5,12x6]Co)(COO)(H)2	C(CHHS)(OC)(O)	H(CCHS)	108.9220	0.800	13	108.9220	0.640	13	108.6067	0.532	95	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	S-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SC[3x3,3x5,12x6]Co)(COO)(H)2	C(CHHS)(OCo)(O)	H(CCHS)	C(SC[3x3,3x5,12x6]Co)(COO)(H)2	C(CHHS)(OCo)(O)	H(CCHS)	109.8040	0.057	2	109.8040	0.003	2	108.6067	0.532	95	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	S-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SC[3x3,4,3x5,14x6]Co)(COO)(H)2	C(CHHS)(OC)(O)	H(CCHS)	C(SC[3x3,4,3x5,14x6]Co)(COO)(H)2	C(CHHS)(OC)(O)	H(CCHS)	109.3620	0.035	2	109.3620	0.001	2	108.6067	0.532	95	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	S-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SC[5x3,5x5,20x6]Co)(COO)(H)2	C(CHHS)(OCo)(O)	H(CCHS)	C(SC[5x3,5x5,20x6]Co)(COO)(H)2	C(CHHS)(OCo)(O)	H(CCHS)	108.9755	0.021	2	108.9755	0.000	2	108.6067	0.532	95	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	S-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SC[6a]O)(COO)(H)2	C(CHHS)(OCu)(O)	H(CCHS)	C(SC[6a]O)(COO)(H)2	C(CHHS)(OCu)(O)	H(CCHS)	110.1800	0.014	2	110.1800	0.000	2	108.6067	0.532	95	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	S-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SC[6a]O)(COO)(H)2	C(CHHS)(OH)(O)	H(CCHS)	C(SC[6a]O)(COO)(H)2	C(CHHS)(OH)(O)	H(CCHS)	110.0482	0.038	4	110.0482	0.001	4	108.6067	0.532	95	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	S-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SCdC)(COO)(H)2	C(CHHS)(OCd)(O)	H(CCHS)	C(SCdC)(COO)(H)2	C(CHHS)(OCd)(O)	H(CCHS)	107.6597	0.058	3	107.6597	0.003	3	108.6067	0.532	95	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	S-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SCoC)(COO)(H)2	C(CHHS)(OCo)(O)	H(CCHS)	C(SCoC)(COO)(H)2	C(CHHS)(OCo)(O)	H(CCHS)	108.3588	0.372	23	108.3588	0.138	23	108.6067	0.532	95	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	S-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SCuC)(COO)(H)2	C(CHHS)(OCu)(O)	H(CCHS)	C(SCuC)(COO)(H)2	C(CHHS)(OCu)(O)	H(CCHS)	107.9683	0.366	7	107.9683	0.134	7	108.6067	0.532	95	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	S-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SFe2)(COO)(H)2	C(CHHS)(OC)(O)	H(CCHS)	C(SFe2)(COO)(H)2	C(CHHS)(OC)(O)	H(CCHS)	110.0215	0.023	2	110.0215	0.001	2	108.6067	0.532	95	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	S-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SNiC)(COO)(H)2	C(CHHS)(ONi)(O)	H(CCHS)	C(SNiC)(COO)(H)2	C(CHHS)(ONi)(O)	H(CCHS)	108.4379	0.365	15	108.4379	0.133	15	108.6067	0.532	95	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	S-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SPdC)(COO)(H)2	C(CHHS)(OC)(O)	H(CCHS)	C(SPdC)(COO)(H)2	C(CHHS)(OC)(O)	H(CCHS)	109.0960	0.200	4	109.0960	0.040	4	108.6067	0.532	95	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	S-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SReC)(COO)(H)2	C(CHHS)(ORe)(O)	H(CCHS)	C(SReC)(COO)(H)2	C(CHHS)(ORe)(O)	H(CCHS)	108.4530	0.160	10	108.4530	0.026	10	108.6067	0.532	95	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	S-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SZnC)(COO)(H)2	C(CHHS)(OZn)(O)	H(CCHS)	C(SZnC)(COO)(H)2	C(CHHS)(OZn)(O)	H(CCHS)	107.7133	0.096	6	107.7133	0.009	6	108.6067	0.532	95	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:1:	4:	S[5,6]-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(S[5,6]C[5,5,6]C[5,6])(COO)(H)2	C(CS[5,6]HH)(OH)(O)	H(CS[5,6]CH)	C(S[5,6]C[5,5,6]C[5,6])(COO)(H)2	C(CS[5,6]HH)(OH)(O)	H(CS[5,6]CH)	109.5955	0.036	2	109.5955	0.001	2	109.5955	0.001	2	108.7214	1.371	2812	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CCC)(COO)(H)2	C(CCHH)(OPd)2	H(CCCH)	C(CCC)(COO)(H)2	C(CCHH)(OPd)2	H(CCCH)	107.9638	0.045	4	107.9638	0.002	4	107.8197	0.422	21	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CCH)(COO)(H)2	C(CCHH)(ORu)2	H(CCCH)	C(CCH)(COO)(H)2	C(CCHH)(ORu)2	H(CCCH)	107.7608	0.111	4	107.7608	0.012	4	107.8197	0.422	21	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CCH)(COO)(H)2	C(CCHH)(OU)2	H(CCCH)	C(CCH)(COO)(H)2	C(CCHH)(OU)2	H(CCCH)	108.3350	0.017	2	108.3350	0.000	2	107.8197	0.422	21	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)2(H)2	C(CCHH)(OCo)(OH)	H(CCCH)	C(COO)2(H)2	C(CCHH)(OCo)(OH)	H(CCCH)	107.1680	0.000	1	107.1680	0.000	1	107.8197	0.422	21	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)2(H)2	C(CCHH)(OCo)(ORe)	H(CCCH)	C(COO)2(H)2	C(CCHH)(OCo)(ORe)	H(CCCH)	106.3040	0.016	2	106.3040	0.000	2	107.8197	0.422	21	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)2(H)2	C(CCHH)(OCu)(OH)	H(CCCH)	C(COO)2(H)2	C(CCHH)(OCu)(OH)	H(CCCH)	107.6038	0.057	4	107.6038	0.003	4	107.8197	0.422	21	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)2(H)2	C(CCHH)(OCu)(ORe)	H(CCCH)	C(COO)2(H)2	C(CCHH)(OCu)(ORe)	H(CCCH)	108.7050	0.013	2	108.7050	0.000	2	107.8197	0.422	21	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	C-3:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)2(H)2	C(CCHH)(OZn)2	H(CCCH)	C(COO)2(H)2	C(CCHH)(OZn)2	H(CCCH)	108.5220	0.014	2	108.5220	0.000	2	107.8197	0.422	21	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	C-3:N-3:H-1:H-1:	C-4:O-2:N-2:	C-4:	C(CNO)(NCC)(H)2	C(CHHN)(OIn)(NC)	H(CCHN)	C(CNO)(NCC)(H)2	C(CHHN)(OIn)(NC)	H(CCHN)	109.5627	0.274	4	109.5627	0.075	4	109.5627	0.075	4	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(NCH)(H)2	C(CHHN)(OCu)2	H(CCHN)	C(COO)(NCH)(H)2	C(CHHN)(OCu)2	H(CCHN)	108.9725	0.148	4	108.9725	0.022	4	108.7304	0.069	14	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(COO)(NCH)(H)2	C(CHHN)(OPd)2	H(CCHN)	C(COO)(NCH)(H)2	C(CHHN)(OPd)2	H(CCHN)	108.6335	0.236	10	108.6335	0.056	10	108.7304	0.069	14	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:O-2:N-2:	C-4:	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C(CC[5a]HH)(OZn)(NN)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C(CC[5a]HH)(OZn)(NN)	H(CC[5a]CH)	109.2850	0.054	2	109.2850	0.003	2	109.2850	0.003	2	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	C[6]-3:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(C[6]C[6]2)(COO)(H)2	C(CC[6]HH)(OMn)(ONi)	H(CC[6]CH)	C(C[6]C[6]2)(COO)(H)2	C(CC[6]HH)(OMn)(ONi)	H(CC[6]CH)	106.1070	2.202	2	106.1070	4.848	2	106.1070	4.848	2	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-2:N-2:	C-4:	C(C[6a]C[6a]2)(CNN)(H)2	C(CC[6a]HH)(NS)2	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNN)(H)2	C(CC[6a]HH)(NS)2	H(CC[6a]CH)	109.2195	0.022	2	109.2195	0.000	2	109.2195	0.000	2	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-2:O-2:	C-4:	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NS)(OC)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NS)(OC)	H(CC[6a]CH)	109.3887	0.342	3	109.3887	0.117	3	109.3887	0.117	3	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-2:S-2:	C-4:	C(C[6a]C[6a]2)(CNS)(H)2	C(CC[6a]HH)(NS)(SC)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNS)(H)2	C(CC[6a]HH)(NS)(SC)	H(CC[6a]CH)	109.0185	0.013	2	109.0185	0.000	2	109.0185	0.000	2	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OCo)2	H(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OCo)2	H(CC[6a]CH)	108.5099	0.309	11	108.5099	0.096	11	107.8258	3.620	31	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OCu)2	H(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OCu)2	H(CC[6a]CH)	108.5525	0.434	13	108.5525	0.188	13	107.8258	3.620	31	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OFe)2	H(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OFe)2	H(CC[6a]CH)	105.7830	2.303	4	105.7830	5.304	4	107.8258	3.620	31	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OMn)(ONi)	H(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OMn)(ONi)	H(CC[6a]CH)	102.5695	1.613	2	102.5695	2.601	2	107.8258	3.620	31	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OSm)2	H(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(H)2	C(CC[6a]HH)(OSm)2	H(CC[6a]CH)	109.5360	0.000	1	109.5360	0.000	1	107.8258	3.620	31	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(NNiC)(COO)(H)2	C(CHHN)(OMn)(ONi)	H(CCHN)	C(NNiC)(COO)(H)2	C(CHHN)(OMn)(ONi)	H(CCHN)	110.3725	0.196	4	110.3725	0.038	4	110.3725	0.038	4	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	N[5]-3:C-3:H-1:H-1:	C-4:N-2:O-2:	C-4:	C(N[5]C[5]2)(CNO)(H)2	C(CN[5]HH)(NC[6a])(ONi)	H(CN[5]CH)	C(N[5]C[5]2)(CNO)(H)2	C(CN[5]HH)(NC[6a])(ONi)	H(CN[5]CH)	110.0390	0.221	4	110.0390	0.049	4	110.0390	0.049	4	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(N[5]C[5,6a]C[5])(COO)(H)2	C(CN[5]HH)(OC)2	H(CN[5]CH)	C(N[5]C[5,6a]C[5])(COO)(H)2	C(CN[5]HH)(OC)2	H(CN[5]CH)	109.1718	0.269	4	109.1718	0.073	4	108.9799	0.066	11	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(N[5]C[5]2)(COO)(H)2	C(CN[5]HH)(OCu)2	H(CN[5]CH)	C(N[5]C[5]2)(COO)(H)2	C(CN[5]HH)(OCu)2	H(CN[5]CH)	108.8703	0.189	7	108.8703	0.036	7	108.9799	0.066	11	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:N-2:O-2:	C-4:	C(N[5a]C[5a]2)(CNO)(H)2	C(CN[5a]HH)(NC)(OC)	H(CN[5a]CH)	C(N[5a]C[5a]2)(CNO)(H)2	C(CN[5a]HH)(NC)(OC)	H(CN[5a]CH)	109.9470	0.006	2	109.9470	0.000	2	109.9470	0.000	2	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(N[5a]C[5a]N[5a])(COO)(H)2	C(CN[5a]HH)(OFe)2	H(CN[5a]CH)	C(N[5a]C[5a]N[5a])(COO)(H)2	C(CN[5a]HH)(OFe)2	H(CN[5a]CH)	109.0393	0.204	6	109.0393	0.042	6	109.0393	0.042	6	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	N[6]-3:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(N[6]C[6]2)(COO)(H)2	C(CN[6]HH)(OCu)2	H(CN[6]CH)	C(N[6]C[6]2)(COO)(H)2	C(CN[6]HH)(OCu)2	H(CN[6]CH)	108.8383	0.239	4	108.8383	0.057	4	108.8383	0.057	4	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	N[6]-3:C-3:H-1:H-1:	C-4:S-2:S-2:	C-4:	C(N[6]C[6]2)(CSS)(H)2	C(CN[6]HH)(SCd)2	H(CN[6]CH)	C(N[6]C[6]2)(CSS)(H)2	C(CN[6]HH)(SCd)2	H(CN[6]CH)	108.8620	0.086	2	108.8620	0.007	2	108.8620	0.007	2	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(N[6a]C[6a]2)(COO)(H)2	C(CN[6a]HH)(OCu)2	H(CN[6a]CH)	C(N[6a]C[6a]2)(COO)(H)2	C(CN[6a]HH)(OCu)2	H(CN[6a]CH)	109.0010	0.238	11	109.0010	0.057	11	109.0010	0.057	11	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:2:	4:	S-3:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(SMoC)(COO)(H)2	C(CHHS)(OMo)(OZr)	H(CCHS)	C(SMoC)(COO)(H)2	C(CHHS)(OMo)(OZr)	H(CCHS)	109.3445	0.009	2	109.3445	0.000	2	109.3445	0.000	2	108.5673	1.644	127	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:3:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:N-2:N-3:	C-4:	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C(CC[5a]HH)(NC[6a])(NCH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C(CC[5a]HH)(NC[6a])(NCH)	H(CC[5a]CH)	110.2558	0.231	9	110.2558	0.053	9	110.2558	0.053	9	110.0052	0.353	11	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:3:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-2:N-3:	C-4:	C(C[6a]C[6a]2)(CNN)(H)2	C(CC[6a]HH)(NC[6a])(NCS)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNN)(H)2	C(CC[6a]HH)(NC[6a])(NCS)	H(CC[6a]CH)	108.8775	0.022	2	108.8775	0.000	2	108.8775	0.000	2	110.0052	0.353	11	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:4:	4:	C-3:C-3:H-1:H-1:	C-4:N-2:C-4:	C-4:	C(CC[6a]N)(CCN)(H)2	C(CC[6a]HH)(NC[6a])(CCHH)	H(CCCH)	C(CC[6a]N)(CCN)(H)2	C(CC[6a]HH)(NC[6a])(CCHH)	H(CCCH)	110.6618	0.178	6	110.6618	0.032	6	110.6618	0.032	6	109.6950	0.822	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:4:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-2:C-4:	C-4:	C(C[6a]C[6a,6a]N[6a])(CCN)(H)2	C(CC[6a]HH)(NC[6a])(CC3)	H(CC[6a]CH)	C(C[6a]C[6a,6a]N[6a])(CCN)(H)2	C(CC[6a]HH)(NC[6a])(CC3)	H(CC[6a]CH)	109.0330	0.010	2	109.0330	0.000	2	109.2840	0.047	7	109.6950	0.822	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:4:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-2:C-4:	C-4:	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(NC[6a])(CCHH)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(NC[6a])(CCHH)	H(CC[6a]CH)	109.3844	0.165	5	109.3844	0.027	5	109.2840	0.047	7	109.6950	0.822	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:2:4:	4:	P[5]-3:C-3:H-1:H-1:	C-4:N-2:C-4:	C-4:	C(P[5]C[5]P[5])(CCN)(H)2	C(CP[5]HH)(NC[6a])(CC3)	H(CP[5]CH)	C(P[5]C[5]P[5])(CCN)(H)2	C(CP[5]HH)(NC[6a])(CC3)	H(CP[5]CH)	108.2330	0.017	2	108.2330	0.000	2	108.2330	0.000	2	109.6950	0.822	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:F-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(COO)(F)(H)	C(CCFH)(NCH)(O)	H(CCCF)	C(CNO)(COO)(F)(H)	C(CCFH)(NCH)(O)	H(CCCF)	110.9150	0.000	1	110.9150	0.000	1	108.3539	2.789	7	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:F-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)2(F)(H)	C(CCFH)(NCH)(O)	H(CCCF)	C(CNO)2(F)(H)	C(CCFH)(NCH)(O)	H(CCCF)	108.7880	0.244	4	108.7880	0.059	4	108.3539	2.789	7	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:F-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)2(F)(H)	C(CCFH)(NCuC)(O)	H(CCCF)	C(CNO)2(F)(H)	C(CCFH)(NCuC)(O)	H(CCCF)	106.2050	0.078	2	106.2050	0.006	2	108.3539	2.789	7	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:Cl-1:	C-4:	C(CClC)(COO)(H)2	C(CCHH)(CCH)(Cl)	H(CCCH)	C(CClC)(COO)(H)2	C(CCHH)(CCH)(Cl)	H(CCCH)	113.5600	0.467	2	113.5600	0.218	2	113.5600	0.218	2	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCC)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CCC)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	109.6940	0.752	3	109.6940	0.565	3	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCC)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CCC)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.9070	1.861	4	109.9070	3.464	4	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(CCN)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CCH)(CCN)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.0955	0.093	2	109.0955	0.009	2	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(CCO)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	C(CCH)(CCO)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	113.7040	3.806	2	113.7040	14.483	2	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(CCO)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CCH)(CCO)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	109.0978	0.813	14	109.0978	0.660	14	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(CCO)(H)2	C(CCHH)(CHN)(H)	H(CCCH)	C(CCH)(CCO)(H)2	C(CCHH)(CHN)(H)	H(CCCH)	109.0165	0.018	2	109.0165	0.000	2	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(CHH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CCH)(CHH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	115.8700	4.074	2	115.8700	16.600	2	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(CHN)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CCH)(CHN)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	106.1540	0.837	2	106.1540	0.701	2	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(CNN)(H)2	C(CCHH)(CHN)(H)	H(CCCH)	C(CCH)(CNN)(H)2	C(CCHH)(CHN)(H)	H(CCCH)	110.3457	0.257	4	110.3457	0.066	4	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(CNO)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CCH)(CNO)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	109.6994	1.652	18	109.6994	2.729	18	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(CNO)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CCH)(CNO)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.1852	0.060	4	109.1852	0.004	4	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(COO)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	C(CCH)(COO)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	111.6530	1.525	4	111.6530	2.327	4	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(COO)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CCH)(COO)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	110.2915	2.153	19	110.2915	4.636	19	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(COO)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CCH)(COO)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.0381	0.440	10	108.0381	0.194	10	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(COO)(H)2	C(CCHH)(COO)(H)	H(CCCH)	C(CCH)(COO)(H)2	C(CCHH)(COO)(H)	H(CCCH)	106.5175	0.028	2	106.5175	0.001	2	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)2(H)2	C(CCHH)(CCC)(H)	H(CCCH)	C(CCH)2(H)2	C(CCHH)(CCC)(H)	H(CCCH)	108.9772	0.291	4	108.9772	0.085	4	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)2(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CCH)2(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.7000	0.603	4	108.7000	0.364	4	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)2(H)2	C(CCHH)(CSnH)(H)	H(CCCH)	C(CCH)2(H)2	C(CCHH)(CSnH)(H)	H(CCCH)	106.8767	0.018	3	106.8767	0.000	3	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5]C)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CC[5]C)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	107.7725	1.603	2	107.7725	2.570	2	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5a]C[5])(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[5a]C[5])(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.7455	0.016	2	108.7455	0.000	2	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6]H)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[6]H)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.0300	0.000	1	109.0300	0.000	1	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]C)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[6a]C)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.8244	0.453	13	108.8244	0.206	13	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]C[5])(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CC[6a]C[5])(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	107.4057	2.863	4	107.4057	8.195	4	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]C[5])(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[6a]C[5])(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.2997	0.065	4	108.2997	0.004	4	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]N)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[6a]N)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.6830	0.071	4	108.6830	0.005	4	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]O)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CC[6a]O)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.9977	0.054	3	108.9977	0.003	3	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CClC)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CClC)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.6017	0.151	3	108.6017	0.023	3	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CPdN)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	C(CPdN)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	107.3980	0.085	2	107.3980	0.007	2	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CPdN)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CPdN)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.1070	0.000	1	108.1070	0.000	1	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CPdO)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CPdO)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.6110	0.011	2	108.6110	0.000	2	109.2405	3.548	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCH)(CCO)(H)2	C(CCHH)(CCC)(O)	H(CCCH)	C(CCH)(CCO)(H)2	C(CCHH)(CCC)(O)	H(CCCH)	103.7790	1.981	2	103.7790	3.926	2	107.8093	6.755	8	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCO)(COO)(H)2	C(CCHH)(CCH)(O)	H(CCCH)	C(CCO)(COO)(H)2	C(CCHH)(CCH)(O)	H(CCCH)	109.0923	0.014	4	109.0923	0.000	4	107.8093	6.755	8	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCO)(COO)(H)2	C(CCHH)(CCP)(O)	H(CCCH)	C(CCO)(COO)(H)2	C(CCHH)(CCP)(O)	H(CCCH)	109.2735	0.015	2	109.2735	0.000	2	107.8093	6.755	8	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCH)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	C(CCH)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	109.9670	0.016	2	109.9670	0.000	2	107.6977	6.581	65	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CCH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	108.3776	2.470	14	108.3776	6.103	14	107.6977	6.581	65	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCO)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CCO)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	108.6300	0.028	2	108.6300	0.001	2	107.6977	6.581	65	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6]N)(CNO)(H)2	C(CCHH)(NRuC)(O)	H(CCCH)	C(CC[6]N)(CNO)(H)2	C(CCHH)(NRuC)(O)	H(CCCH)	109.3180	2.100	2	109.3180	4.410	2	107.6977	6.581	65	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]N)(CNO)(H)2	C(CCHH)(NRuC)(O)	H(CCCH)	C(CC[6a]N)(CNO)(H)2	C(CCHH)(NRuC)(O)	H(CCCH)	101.1564	1.794	2	101.1564	3.219	2	107.6977	6.581	65	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(COO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CNO)(COO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	109.3385	0.039	2	109.3385	0.002	2	107.6977	6.581	65	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)2(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CNO)2(H)2	C(CCHH)(NCH)(O)	H(CCCH)	109.4463	1.990	10	109.4463	3.961	10	107.6977	6.581	65	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)2(H)2	C(CCHH)(NCoC)(O)	H(CCCH)	C(CNO)2(H)2	C(CCHH)(NCoC)(O)	H(CCCH)	107.3610	1.120	5	107.3610	1.254	5	107.6977	6.581	65	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)2(H)2	C(CCHH)(NCuC)(O)	H(CCCH)	C(CNO)2(H)2	C(CCHH)(NCuC)(O)	H(CCCH)	105.9715	0.083	4	105.9715	0.007	4	107.6977	6.581	65	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)2(H)2	C(CCHH)(NHH)(O)	H(CCCH)	C(CNO)2(H)2	C(CCHH)(NHH)(O)	H(CCCH)	109.6412	4.086	4	109.6412	16.692	4	107.6977	6.581	65	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)2(H)2	C(CCHH)(NHN)(O)	H(CCCH)	C(CNO)2(H)2	C(CCHH)(NHN)(O)	H(CCCH)	109.8125	0.006	2	109.8125	0.000	2	107.6977	6.581	65	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)2(H)2	C(CCHH)(NNiC)(O)	H(CCCH)	C(CNO)2(H)2	C(CCHH)(NNiC)(O)	H(CCCH)	105.7728	0.228	8	105.7728	0.052	8	107.6977	6.581	65	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)2(H)2	C(CCHH)(NPdC)(O)	H(CCCH)	C(CNO)2(H)2	C(CCHH)(NPdC)(O)	H(CCCH)	105.8400	0.755	8	105.8400	0.570	8	107.6977	6.581	65	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:C-3:H-1:H-1:	C-4:N-3:S-1:	C-4:	C(CC[6a]N)(CNS)(H)2	C(CCHH)(NCH)(S)	H(CCCH)	C(CC[6a]N)(CNS)(H)2	C(CCHH)(NCH)(S)	H(CCCH)	108.9140	2.309	2	108.9140	5.333	2	108.9140	5.333	2	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:C-3:F-1:	C-4:	C(CCF)(NCH)(H)2	C(CHHN)(CCH)(F)	H(CCHN)	C(CCF)(NCH)(H)2	C(CHHN)(CCH)(F)	H(CCHN)	108.7075	0.008	2	108.7075	0.000	2	108.7075	0.000	2	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(NCC)(H)2	C(CHHN)(CCH)(H)	H(CCHN)	C(CCH)(NCC)(H)2	C(CHHN)(CCH)(H)	H(CCHN)	108.3749	1.137	18	108.3749	1.292	18	108.8596	0.433	228	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	108.8794	0.443	71	108.8794	0.197	71	108.8596	0.433	228	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(NCH)(H)2	C(CHHN)(CCH)(H)	H(CCHN)	C(CCH)(NCH)(H)2	C(CHHN)(CCH)(H)	H(CCHN)	109.1605	0.331	29	109.1605	0.109	29	108.8596	0.433	228	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(NCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(CCH)(NCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	108.9275	0.726	48	108.9275	0.527	48	108.8596	0.433	228	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(NCS)(H)2	C(CHHN)(CCC)(H)	H(CCHN)	C(CCH)(NCS)(H)2	C(CHHN)(CCC)(H)	H(CCHN)	108.8067	0.695	13	108.8067	0.483	13	108.8596	0.433	228	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(NCS)(H)2	C(CHHN)(CCH)(H)	H(CCHN)	C(CCH)(NCS)(H)2	C(CHHN)(CCH)(H)	H(CCHN)	109.0991	0.559	14	109.0991	0.313	14	108.8596	0.433	228	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(NCS)(H)2	C(CHHN)(CCS)(H)	H(CCHN)	C(CCH)(NCS)(H)2	C(CHHN)(CCS)(H)	H(CCHN)	109.9590	0.013	2	109.9590	0.000	2	108.8596	0.433	228	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(NCS)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(CCH)(NCS)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	108.3356	0.594	17	108.3356	0.353	17	108.8596	0.433	228	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(NHP)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(CCH)(NHP)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	108.9135	0.063	2	108.9135	0.004	2	108.8596	0.433	228	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(NHS)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(CCH)(NHS)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	109.7460	0.030	2	109.7460	0.001	2	108.8596	0.433	228	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(NNY)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(CCH)(NNY)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	109.4935	0.029	2	109.4935	0.001	2	108.8596	0.433	228	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(NPP)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(CCH)(NPP)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	108.4837	0.233	10	108.4837	0.055	10	108.8596	0.433	228	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:C-3:I-1:	C-4:	C(CCI)(NCH)(H)2	C(CHHN)(CSeH)(I)	H(CCHN)	C(CCI)(NCH)(H)2	C(CHHN)(CSeH)(I)	H(CCHN)	111.6095	1.309	4	111.6095	1.713	4	111.6095	1.713	4	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCO)(NCS)(H)2	C(CHHN)(CCH)(O)	H(CCHN)	C(CCO)(NCS)(H)2	C(CHHN)(CCH)(O)	H(CCHN)	108.6581	0.364	7	108.6581	0.133	7	108.6581	0.133	7	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(CHN)(NCC)(H)2	C(CHHN)(NCH)(H)	H(CCHN)	C(CHN)(NCC)(H)2	C(CHHN)(NCH)(H)	H(CCHN)	108.7520	0.047	2	108.7520	0.002	2	108.7520	0.002	2	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	H(CCHN)	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	H(CCHN)	109.2106	0.904	190	109.2106	0.817	190	108.8979	1.134	685	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(NCC)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	C(CNO)(NCC)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	108.7509	0.540	32	108.7509	0.291	32	108.8979	1.134	685	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(NCC)(H)2	C(CHHN)(NCoC)(O)	H(CCHN)	C(CNO)(NCC)(H)2	C(CHHN)(NCoC)(O)	H(CCHN)	108.4353	0.514	6	108.4353	0.264	6	108.8979	1.134	685	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(NCC)(H)2	C(CHHN)(NHH)(O)	H(CCHN)	C(CNO)(NCC)(H)2	C(CHHN)(NHH)(O)	H(CCHN)	108.4679	0.837	66	108.4679	0.701	66	108.8979	1.134	685	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(NCC)(H)2	C(CHHN)(NZnC)(O)	H(CCHN)	C(CNO)(NCC)(H)2	C(CHHN)(NZnC)(O)	H(CCHN)	108.4245	0.534	6	108.4245	0.285	6	108.8979	1.134	685	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(NCH)(H)2	C(CHHN)(NCC)(O)	H(CCHN)	C(CNO)(NCH)(H)2	C(CHHN)(NCC)(O)	H(CCHN)	109.0996	1.051	8	109.0996	1.105	8	108.8979	1.134	685	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(NCH)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	C(CNO)(NCH)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	108.8387	1.326	241	108.8387	1.758	241	108.8979	1.134	685	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(NCH)(H)2	C(CHHN)(NCN)(O)	H(CCHN)	C(CNO)(NCH)(H)2	C(CHHN)(NCN)(O)	H(CCHN)	108.9635	0.018	2	108.9635	0.000	2	108.8979	1.134	685	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(NCH)(H)2	C(CHHN)(NHH)(O)	H(CCHN)	C(CNO)(NCH)(H)2	C(CHHN)(NHH)(O)	H(CCHN)	108.5591	0.814	28	108.5591	0.662	28	108.8979	1.134	685	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(NCH)(H)2	C(CHHN)(NHN)(O)	H(CCHN)	C(CNO)(NCH)(H)2	C(CHHN)(NHN)(O)	H(CCHN)	108.9477	0.195	3	108.9477	0.038	3	108.8979	1.134	685	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(NCN)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	C(CNO)(NCN)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	108.9570	0.054	2	108.9570	0.003	2	108.8979	1.134	685	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(NCN)(H)2	C(CHHN)(NHH)(O)	H(CCHN)	C(CNO)(NCN)(H)2	C(CHHN)(NHH)(O)	H(CCHN)	108.6768	0.377	6	108.6768	0.142	6	108.8979	1.134	685	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(NCN)(H)2	C(CHHN)(NHN)(O)	H(CCHN)	C(CNO)(NCN)(H)2	C(CHHN)(NHN)(O)	H(CCHN)	108.8557	0.195	52	108.8557	0.038	52	108.8979	1.134	685	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(NCN)(H)2	C(CHHN)(NHO)(O)	H(CCHN)	C(CNO)(NCN)(H)2	C(CHHN)(NHO)(O)	H(CCHN)	108.8282	0.103	6	108.8282	0.011	6	108.8979	1.134	685	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(NCO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	C(CNO)(NCO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	108.2306	2.424	8	108.2306	5.878	8	108.8979	1.134	685	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(NCS)(H)2	C(CHHN)(NCC)(O)	H(CCHN)	C(CNO)(NCS)(H)2	C(CHHN)(NCC)(O)	H(CCHN)	109.2900	0.056	4	109.2900	0.003	4	108.8979	1.134	685	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(NCS)(H)2	C(CHHN)(NCO)(O)	H(CCHN)	C(CNO)(NCS)(H)2	C(CHHN)(NCO)(O)	H(CCHN)	107.5750	0.018	2	107.5750	0.000	2	108.8979	1.134	685	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(NHH)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	C(CNO)(NHH)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	107.1455	2.149	2	107.1455	4.618	2	108.8979	1.134	685	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(NHS)(H)2	C(CHHN)(NHN)(O)	H(CCHN)	C(CNO)(NHS)(H)2	C(CHHN)(NHN)(O)	H(CCHN)	109.6063	0.486	21	109.6063	0.236	21	108.8979	1.134	685	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-3:S-1:	C-4:	C(CNS)(NCC)(H)2	C(CHHN)(NCC)(S)	H(CCHN)	C(CNS)(NCC)(H)2	C(CHHN)(NCC)(S)	H(CCHN)	108.7504	0.128	12	108.7504	0.016	12	108.6534	0.053	15	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-3:S-1:	C-4:	C(CNS)(NCH)(H)2	C(CHHN)(NCH)(S)	H(CCHN)	C(CNS)(NCH)(H)2	C(CHHN)(NCH)(S)	H(CCHN)	108.2653	0.039	3	108.2653	0.002	3	108.6534	0.053	15	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:S-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(SCO)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	C(CCH)(SCO)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	109.6132	0.177	4	109.6132	0.031	4	109.6132	0.031	4	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:S-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(SCO)(H)2	C(CHHS)(NHH)(O)	H(CCHS)	C(CNO)(SCO)(H)2	C(CHHS)(NHH)(O)	H(CCHS)	110.0721	2.233	14	110.0721	4.985	14	110.0721	4.985	14	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C-3:S-3:H-1:H-1:	C-4:S-3:H-1:	C-4:	C(CHS)(SCU)(H)2	C(CHHS)(SCU)(H)	H(CCHS)	C(CHS)(SCU)(H)2	C(CHHS)(SCU)(H)	H(CCHS)	108.5745	5.515	2	108.5745	30.412	2	108.5745	30.412	2	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6]C[5])(CCH)(H)2	C(CC[5]HH)(CC[6a]H)(H)	H(CC[5]CH)	C(C[5]C[5,6]C[5])(CCH)(H)2	C(CC[5]HH)(CC[6a]H)(H)	H(CC[5]CH)	109.6165	0.021	2	109.6165	0.000	2	109.7678	6.128	11	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6]C[5])(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5,6]C[5])(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	109.3280	0.000	1	109.3280	0.000	1	109.7678	6.128	11	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6]N[5])(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	C(C[5]C[5,6]N[5])(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	108.7940	0.020	2	108.7940	0.000	2	109.7678	6.128	11	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6a]C[5])(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5,6a]C[5])(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	108.1295	0.511	4	108.1295	0.261	4	109.7678	6.128	11	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5]2)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	114.3895	2.214	2	114.3895	4.902	2	109.7678	6.128	11	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5]C[5]2)(CNO)(H)2	C(CC[5]HH)(NCH)(O)	H(CC[5]CH)	C(C[5]C[5]2)(CNO)(H)2	C(CC[5]HH)(NCH)(O)	H(CC[5]CH)	108.8155	0.006	2	108.8155	0.000	2	108.6520	0.065	6	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5]C[5]N[5])(CNO)(H)2	C(CC[5]HH)(NC[6a]H)(O)	H(CC[5]CH)	C(C[5]C[5]N[5])(CNO)(H)2	C(CC[5]HH)(NC[6a]H)(O)	H(CC[5]CH)	108.3230	0.020	2	108.3230	0.000	2	108.6520	0.065	6	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5]N[5,6]C[5])(CNO)(H)2	C(CC[5]HH)(NCC)(O)	H(CC[5]CH)	C(C[5]N[5,6]C[5])(CNO)(H)2	C(CC[5]HH)(NCC)(O)	H(CC[5]CH)	108.8175	0.015	2	108.8175	0.000	2	108.6520	0.065	6	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5a]C[5a,6a]C[5a,6])(CCH)(H)2	C(CC[5a]HH)(CHH)(H)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a,6])(CCH)(H)2	C(CC[5a]HH)(CHH)(H)	H(CC[5a]CH)	109.1170	0.000	1	109.1170	0.000	1	108.9036	0.924	31	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCH)(H)2	C(CC[5a]HH)(CCH)(H)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)2	C(CC[5a]HH)(CCH)(H)	H(CC[5a]CH)	108.6677	0.498	6	108.6677	0.248	6	108.9036	0.924	31	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5a]C[5a]2)(CCH)(H)2	C(CC[5a]HH)(CC[6a]H)(H)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCH)(H)2	C(CC[5a]HH)(CC[6a]H)(H)	H(CC[5a]CH)	109.1530	0.028	2	109.1530	0.001	2	108.9036	0.924	31	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5a]C[5a]2)(CCH)(H)2	C(CC[5a]HH)(CHH)(H)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCH)(H)2	C(CC[5a]HH)(CHH)(H)	H(CC[5a]CH)	108.3828	0.412	4	108.3828	0.170	4	108.9036	0.924	31	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5a]C[5a]N[5a])(CCH)(H)2	C(CC[5a]HH)(CCH)(H)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C(CC[5a]HH)(CCH)(H)	H(CC[5a]CH)	110.2555	4.413	2	110.2555	19.475	2	108.9036	0.924	31	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5a]C[5a]N[5a])(CCH)(H)2	C(CC[5a]HH)(CC[6a]C)(H)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C(CC[5a]HH)(CC[6a]C)(H)	H(CC[5a]CH)	108.4960	0.000	1	108.4960	0.000	1	108.9036	0.924	31	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5a]C[5a]N[5a])(CCH)(H)2	C(CC[5a]HH)(CC[6a]H)(H)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C(CC[5a]HH)(CC[6a]H)(H)	H(CC[5a]CH)	109.0367	0.096	4	109.0367	0.009	4	108.9036	0.924	31	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5a]C[5a]N[5a])(CCH)(H)2	C(CC[5a]HH)(CHH)(H)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C(CC[5a]HH)(CHH)(H)	H(CC[5a]CH)	108.7543	0.304	7	108.7543	0.092	7	108.9036	0.924	31	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5a]C[5a]O[5a])(CCH)(H)2	C(CC[5a]HH)(CN[5]H)(H)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCH)(H)2	C(CC[5a]HH)(CN[5]H)(H)	H(CC[5a]CH)	109.2135	0.006	2	109.2135	0.000	2	108.9036	0.924	31	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5a]N[5a]2)(CCH)(H)2	C(CC[5a]HH)(CCH)(H)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CCH)(H)2	C(CC[5a]HH)(CCH)(H)	H(CC[5a]CH)	109.0955	0.009	2	109.0955	0.000	2	108.9036	0.924	31	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:I-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCI)(H)2	C(CC[5a]HH)(CHN)(I)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCI)(H)2	C(CC[5a]HH)(CHN)(I)	H(CC[5a]CH)	108.6385	0.021	2	108.6385	0.000	2	108.6385	0.000	2	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C(CC[5a]HH)(NCH)(O)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C(CC[5a]HH)(NCH)(O)	H(CC[5a]CH)	108.8550	0.071	2	108.8550	0.005	2	108.8831	1.043	76	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C(CC[5a]HH)(NC[6a]H)(O)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C(CC[5a]HH)(NC[6a]H)(O)	H(CC[5a]CH)	108.2955	0.029	2	108.2955	0.001	2	108.8831	1.043	76	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C(CC[5a]HH)(NHN)(O)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C(CC[5a]HH)(NHN)(O)	H(CC[5a]CH)	109.1287	0.362	22	109.1287	0.131	22	108.8831	1.043	76	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]C[5a]2)(CNO)(H)2	C(CC[5a]HH)(NHN)(O)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CNO)(H)2	C(CC[5a]HH)(NHN)(O)	H(CC[5a]CH)	109.7585	0.012	2	109.7585	0.000	2	108.8831	1.043	76	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]C[5a]N[5a])(CNO)(H)2	C(CC[5a]HH)(NCH)(O)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CNO)(H)2	C(CC[5a]HH)(NCH)(O)	H(CC[5a]CH)	109.3715	1.165	6	109.3715	1.357	6	108.8831	1.043	76	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]C[5a]N[5a])(CNO)(H)2	C(CC[5a]HH)(NC[6a]H)(O)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CNO)(H)2	C(CC[5a]HH)(NC[6a]H)(O)	H(CC[5a]CH)	107.8921	1.567	14	107.8921	2.456	14	108.8831	1.043	76	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]C[5a]N[5a])(CNO)(H)2	C(CC[5a]HH)(NHN)(O)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CNO)(H)2	C(CC[5a]HH)(NHN)(O)	H(CC[5a]CH)	108.8872	1.964	4	108.8872	3.859	4	108.8831	1.043	76	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]C[5a]S[5a])(CNO)(H)2	C(CC[5a]HH)(NCC)(O)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CNO)(H)2	C(CC[5a]HH)(NCC)(O)	H(CC[5a]CH)	108.7230	0.016	2	108.7230	0.000	2	108.8831	1.043	76	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]C[5a]S[5a])(CNO)(H)2	C(CC[5a]HH)(NCN)(O)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CNO)(H)2	C(CC[5a]HH)(NCN)(O)	H(CC[5a]CH)	108.8112	0.268	6	108.8112	0.072	6	108.8831	1.043	76	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]C[5a]S[5a])(CNO)(H)2	C(CC[5a]HH)(NC[5a]H)(O)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CNO)(H)2	C(CC[5a]HH)(NC[5a]H)(O)	H(CC[5a]CH)	108.6873	0.106	6	108.6873	0.011	6	108.8831	1.043	76	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]N[5a,5a]C[5a])(CNO)(H)2	C(CC[5a]HH)(NHN)(O)	H(CC[5a]CH)	C(C[5a]N[5a,5a]C[5a])(CNO)(H)2	C(CC[5a]HH)(NHN)(O)	H(CC[5a]CH)	109.2180	0.006	2	109.2180	0.000	2	108.8831	1.043	76	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]N[5a,5a]C[5a])(CNO)(H)2	C(CC[5a]HH)(NN[5]H)(O)	H(CC[5a]CH)	C(C[5a]N[5a,5a]C[5a])(CNO)(H)2	C(CC[5a]HH)(NN[5]H)(O)	H(CC[5a]CH)	109.5198	0.225	4	109.5198	0.050	4	108.8831	1.043	76	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]N[5a]2)(CNO)(H)2	C(CC[5a]HH)(NC[6a]2)(O)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CNO)(H)2	C(CC[5a]HH)(NC[6a]2)(O)	H(CC[5a]CH)	109.7720	0.505	2	109.7720	0.255	2	108.8831	1.043	76	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]N[5a]O[5a])(CNO)(H)2	C(CC[5a]HH)(NHH)(O)	H(CC[5a]CH)	C(C[5a]N[5a]O[5a])(CNO)(H)2	C(CC[5a]HH)(NHH)(O)	H(CC[5a]CH)	109.8500	0.017	2	109.8500	0.000	2	108.8831	1.043	76	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[3,6]C[6])(CCH)(H)2	C(CC[6]HH)(CCC)(H)	H(CC[6]CH)	C(C[6]C[3,6]C[6])(CCH)(H)2	C(CC[6]HH)(CCC)(H)	H(CC[6]CH)	108.6760	0.030	2	108.6760	0.001	2	109.1266	1.831	43	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[5,6]C[6])(CCH)(H)2	C(CC[6]HH)(CCC)(H)	H(CC[6]CH)	C(C[6]C[5,6]C[6])(CCH)(H)2	C(CC[6]HH)(CCC)(H)	H(CC[6]CH)	109.4320	0.045	4	109.4320	0.002	4	109.1266	1.831	43	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6]C[6])(CCH)(H)2	C(CC[6]HH)(CCC)(H)	H(CC[6]CH)	C(C[6]C[6,6]C[6])(CCH)(H)2	C(CC[6]HH)(CCC)(H)	H(CC[6]CH)	109.6015	0.036	2	109.6015	0.001	2	109.1266	1.831	43	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6a]C[6])(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6,6a]C[6])(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	108.4870	0.020	2	108.4870	0.000	2	109.1266	1.831	43	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2)(CCH)(H)2	C(CC[6]HH)(CCC)(H)	H(CC[6]CH)	C(C[6]C[6]2)(CCH)(H)2	C(CC[6]HH)(CCC)(H)	H(CC[6]CH)	108.8844	0.342	8	108.8844	0.117	8	109.1266	1.831	43	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	C(C[6]C[6]2)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	108.9715	0.023	2	108.9715	0.001	2	109.1266	1.831	43	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6]2)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	109.1653	1.816	21	109.1653	3.297	21	109.1266	1.831	43	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]O[6])(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	C(C[6]C[6]O[6])(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	109.8490	2.547	2	109.8490	6.487	2	109.1266	1.831	43	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]2)(CNO)(H)2	C(CC[6]HH)(NCH)(O)	H(CC[6]CH)	C(C[6]C[6]2)(CNO)(H)2	C(CC[6]HH)(NCH)(O)	H(CC[6]CH)	109.7240	0.037	2	109.7240	0.001	2	108.3077	1.780	6	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]N[6])(CNO)(H)2	C(CC[6]HH)(NCH)(O)	H(CC[6]CH)	C(C[6]C[6]N[6])(CNO)(H)2	C(CC[6]HH)(NCH)(O)	H(CC[6]CH)	107.5995	0.980	4	107.5995	0.959	4	108.3077	1.780	6	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:Br-1:H-1:	C-4:C-3:O-1:	C-4:	C(C[6a]C[6a]2)(CCO)(Br)(H)	C(CC[6a]BrH)(CNO)(O)	H(CC[6a]BrC)	C(C[6a]C[6a]2)(CCO)(Br)(H)	C(CC[6a]BrH)(CNO)(O)	H(CC[6a]BrC)	108.8660	0.000	1	108.8660	0.000	1	108.8660	0.000	1	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:Cl-1:H-1:	C-4:C-3:O-1:	C-4:	C(C[6a]C[6a]2)(CCO)(Cl)(H)	C(CC[6a]ClH)(CNO)(O)	H(CC[6a]ClC)	C(C[6a]C[6a]2)(CCO)(Cl)(H)	C(CC[6a]ClH)(CNO)(O)	H(CC[6a]ClC)	107.5760	0.590	4	107.5760	0.348	4	107.5760	0.348	4	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:Cl-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(Cl)(H)	C(CC[6a]ClH)(NC[6a]C)(O)	H(CC[6a]ClC)	C(C[6a]C[6a]2)(CNO)(Cl)(H)	C(CC[6a]ClH)(NC[6a]C)(O)	H(CC[6a]ClC)	108.9060	0.000	1	108.9060	0.000	1	107.7094	1.061	5	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:Cl-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(Cl)(H)	C(CC[6a]ClH)(NC[6a]H)(O)	H(CC[6a]ClC)	C(C[6a]C[6a]2)(CNO)(Cl)(H)	C(CC[6a]ClH)(NC[6a]H)(O)	H(CC[6a]ClC)	107.4102	0.904	4	107.4102	0.818	4	107.7094	1.061	5	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:F-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(F)(H)	C(CC[6a]FH)(NC[6a]H)(O)	H(CC[6a]CF)	C(C[6a]C[6a]2)(CNO)(F)(H)	C(CC[6a]FH)(NC[6a]H)(O)	H(CC[6a]CF)	108.2860	0.000	1	108.2860	0.000	1	108.2665	0.001	2	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:F-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(F)(H)	C(CC[6a]FH)(NHS)(O)	H(CC[6a]CF)	C(C[6a]C[6a]2)(CNO)(F)(H)	C(CC[6a]FH)(NHS)(O)	H(CC[6a]CF)	108.2470	0.000	1	108.2470	0.000	1	108.2665	0.001	2	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:Br-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(CBrC)(H)2	C(CC[6a]HH)(CHH)(Br)	H(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(CBrC)(H)2	C(CC[6a]HH)(CHH)(Br)	H(CC[6a]CH)	107.0405	0.045	2	107.0405	0.002	2	107.0405	0.002	2	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:Cl-1:	C-4:	C(C[6a]C[6a]2)(CClC)(H)2	C(CC[6a]HH)(CCH)(Cl)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CClC)(H)2	C(CC[6a]HH)(CCH)(Cl)	H(CC[6a]CH)	108.0840	0.225	2	108.0840	0.051	2	108.0840	0.051	2	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[5,6,6a]C[6a])(CCH)(H)2	C(CC[6a]HH)(CCC)(H)	H(CC[6a]CH)	C(C[6a]C[5,6,6a]C[6a])(CCH)(H)2	C(CC[6a]HH)(CCC)(H)	H(CC[6a]CH)	108.9333	0.161	4	108.9333	0.026	4	108.9922	0.599	341	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[5,6a]C[6a])(CCH)(H)2	C(CC[6a]HH)(CCC)(H)	H(CC[6a]CH)	C(C[6a]C[5,6a]C[6a])(CCH)(H)2	C(CC[6a]HH)(CCC)(H)	H(CC[6a]CH)	109.3518	0.296	4	109.3518	0.087	4	108.9922	0.599	341	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[5a,6a]C[6a])(CCH)(H)2	C(CC[6a]HH)(CCC)(H)	H(CC[6a]CH)	C(C[6a]C[5a,6a]C[6a])(CCH)(H)2	C(CC[6a]HH)(CCC)(H)	H(CC[6a]CH)	109.8717	0.600	3	109.8717	0.360	3	108.9922	0.599	341	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	C(CC[6a]HH)(CCC)(H)	H(CC[6a]CH)	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	C(CC[6a]HH)(CCC)(H)	H(CC[6a]CH)	109.2713	0.737	19	109.2713	0.543	19	108.9922	0.599	341	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	C(CC[6a]HH)(CC[6a]H)(H)	H(CC[6a]CH)	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	C(CC[6a]HH)(CC[6a]H)(H)	H(CC[6a]CH)	109.2295	0.040	2	109.2295	0.002	2	108.9922	0.599	341	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a,6a]C[6,6a])(CCH)(H)2	C(CC[6a]HH)(CCC)(H)	H(CC[6a]CH)	C(C[6a]C[6a,6a]C[6,6a])(CCH)(H)2	C(CC[6a]HH)(CCC)(H)	H(CC[6a]CH)	109.0913	0.117	4	109.0913	0.014	4	108.9922	0.599	341	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C(CC[6a]HH)(CCC)(H)	H(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C(CC[6a]HH)(CCC)(H)	H(CC[6a]CH)	109.4784	0.818	37	109.4784	0.670	37	108.9922	0.599	341	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C(CC[6a]HH)(CC[6a]H)(H)	H(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C(CC[6a]HH)(CC[6a]H)(H)	H(CC[6a]CH)	108.3320	0.016	2	108.3320	0.000	2	108.9922	0.599	341	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C(CC[6a]HH)(CHH)(H)	H(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C(CC[6a]HH)(CHH)(H)	H(CC[6a]CH)	108.2085	0.015	2	108.2085	0.000	2	108.9922	0.599	341	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(H)2	C(CC[6a]HH)(CCC)(H)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCH)(H)2	C(CC[6a]HH)(CCC)(H)	H(CC[6a]CH)	109.1546	0.514	51	109.1546	0.265	51	108.9922	0.599	341	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(H)2	C(CC[6a]HH)(CCH)(H)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCH)(H)2	C(CC[6a]HH)(CCH)(H)	H(CC[6a]CH)	108.8205	0.590	55	108.8205	0.348	55	108.9922	0.599	341	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(H)2	C(CC[6a]HH)(CC[5]C)(H)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCH)(H)2	C(CC[6a]HH)(CC[5]C)(H)	H(CC[6a]CH)	108.6850	0.084	4	108.6850	0.007	4	108.9922	0.599	341	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(H)2	C(CC[6a]HH)(CC[5]H)(H)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCH)(H)2	C(CC[6a]HH)(CC[5]H)(H)	H(CC[6a]CH)	109.1230	0.035	2	109.1230	0.001	2	108.9922	0.599	341	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(H)2	C(CC[6a]HH)(CC[5a]I)(H)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCH)(H)2	C(CC[6a]HH)(CC[5a]I)(H)	H(CC[6a]CH)	108.6165	0.018	2	108.6165	0.000	2	108.9922	0.599	341	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(H)2	C(CC[6a]HH)(CC[6a]C)(H)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCH)(H)2	C(CC[6a]HH)(CC[6a]C)(H)	H(CC[6a]CH)	109.0904	0.119	8	109.0904	0.014	8	108.9922	0.599	341	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(H)2	C(CC[6a]HH)(CC[6a]H)(H)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCH)(H)2	C(CC[6a]HH)(CC[6a]H)(H)	H(CC[6a]CH)	108.8311	1.209	10	108.8311	1.462	10	108.9922	0.599	341	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(H)2	C(CC[6a]HH)(CC[6a]N)(H)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCH)(H)2	C(CC[6a]HH)(CC[6a]N)(H)	H(CC[6a]CH)	109.6320	2.729	2	109.6320	7.450	2	108.9922	0.599	341	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(H)2	C(CC[6a]HH)(CC[6a]O)(H)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCH)(H)2	C(CC[6a]HH)(CC[6a]O)(H)	H(CC[6a]CH)	108.4460	0.023	2	108.4460	0.001	2	108.9922	0.599	341	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(H)2	C(CC[6a]HH)(CHH)(H)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCH)(H)2	C(CC[6a]HH)(CHH)(H)	H(CC[6a]CH)	108.8234	0.850	128	108.8234	0.722	128	108.9922	0.599	341	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CCC)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CCC)(O)	H(CC[6a]CH)	109.1010	0.000	1	109.1010	0.000	1	108.8672	0.116	11	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CCH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CCH)(O)	H(CC[6a]CH)	109.2117	0.215	4	109.2117	0.046	4	108.8672	0.116	11	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CC[6a]C)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CC[6a]C)(O)	H(CC[6a]CH)	108.5960	0.120	5	108.5960	0.014	5	108.8672	0.116	11	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CC[6a]O)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CC[6a]O)(O)	H(CC[6a]CH)	108.6110	0.000	1	108.6110	0.000	1	108.8672	0.116	11	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(C[6a]C[6a]2)(CHN)(H)2	C(CC[6a]HH)(NCC)(H)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CHN)(H)2	C(CC[6a]HH)(NCC)(H)	H(CC[6a]CH)	108.3865	0.141	10	108.3865	0.020	10	108.6463	0.385	12	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(C[6a]C[6a]2)(CHN)(H)2	C(CC[6a]HH)(NCuH)(H)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CHN)(H)2	C(CC[6a]HH)(NCuH)(H)	H(CC[6a]CH)	109.9455	0.030	2	109.9455	0.001	2	108.6463	0.385	12	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[5,6a]C[6a])(CNO)(H)2	C(CC[6a]HH)(NCH)(O)	H(CC[6a]CH)	C(C[6a]C[5,6a]C[6a])(CNO)(H)2	C(CC[6a]HH)(NCH)(O)	H(CC[6a]CH)	109.3170	0.004	2	109.3170	0.000	2	109.0520	0.664	282	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(CNO)(H)2	C(CC[6a]HH)(NCH)(O)	H(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(CNO)(H)2	C(CC[6a]HH)(NCH)(O)	H(CC[6a]CH)	109.3420	0.674	6	109.3420	0.454	6	109.0520	0.664	282	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(CNO)(H)2	C(CC[6a]HH)(NC[5a]H)(O)	H(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(CNO)(H)2	C(CC[6a]HH)(NC[5a]H)(O)	H(CC[6a]CH)	110.0585	0.037	2	110.0585	0.001	2	109.0520	0.664	282	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(CNO)(H)2	C(CC[6a]HH)(NC[6a]H)(O)	H(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(CNO)(H)2	C(CC[6a]HH)(NC[6a]H)(O)	H(CC[6a]CH)	108.9122	0.256	14	108.9122	0.066	14	109.0520	0.664	282	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NCC)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NCC)(O)	H(CC[6a]CH)	109.1332	0.617	34	109.1332	0.380	34	109.0520	0.664	282	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NCH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NCH)(O)	H(CC[6a]CH)	108.9646	0.892	50	108.9646	0.796	50	109.0520	0.664	282	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NCO)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NCO)(O)	H(CC[6a]CH)	107.5635	4.137	2	107.5635	17.117	2	109.0520	0.664	282	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NCS)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NCS)(O)	H(CC[6a]CH)	109.1305	0.269	8	109.1305	0.072	8	109.0520	0.664	282	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NC[4]H)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NC[4]H)(O)	H(CC[6a]CH)	108.8810	0.014	2	108.8810	0.000	2	109.0520	0.664	282	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NC[5]O)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NC[5]O)(O)	H(CC[6a]CH)	108.9010	0.023	2	108.9010	0.001	2	109.0520	0.664	282	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NC[5a]H)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NC[5a]H)(O)	H(CC[6a]CH)	109.2286	0.377	34	109.2286	0.142	34	109.0520	0.664	282	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NC[5a]S)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NC[5a]S)(O)	H(CC[6a]CH)	108.6760	0.014	2	108.6760	0.000	2	109.0520	0.664	282	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NC[6]H)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NC[6]H)(O)	H(CC[6a]CH)	108.6570	0.018	2	108.6570	0.000	2	109.0520	0.664	282	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NC[6a]C)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NC[6a]C)(O)	H(CC[6a]CH)	108.2862	0.867	4	108.2862	0.752	4	109.0520	0.664	282	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NC[6a]H)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NC[6a]H)(O)	H(CC[6a]CH)	109.0466	0.322	44	109.0466	0.104	44	109.0520	0.664	282	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NC[6a]Pd)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NC[6a]Pd)(O)	H(CC[6a]CH)	108.6502	0.101	6	108.6502	0.010	6	109.0520	0.664	282	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NHH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NHH)(O)	H(CC[6a]CH)	109.2505	0.554	17	109.2505	0.307	17	109.0520	0.664	282	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NHN)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NHN)(O)	H(CC[6a]CH)	109.0149	1.317	41	109.0149	1.734	41	109.0520	0.664	282	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NN[5]H)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NN[5]H)(O)	H(CC[6a]CH)	110.4755	0.011	2	110.4755	0.000	2	109.0520	0.664	282	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]N[6a])(CNO)(H)2	C(CC[6a]HH)(NC[6a]2)(O)	H(CC[6a]CH)	C(C[6a]C[6a]N[6a])(CNO)(H)2	C(CC[6a]HH)(NC[6a]2)(O)	H(CC[6a]CH)	109.0457	1.849	4	109.0457	3.419	4	109.0520	0.664	282	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]N[5a,6a]C[6a])(CNO)(H)2	C(CC[6a]HH)(NC[6a]H)(O)	H(CC[6a]CH)	C(C[6a]N[5a,6a]C[6a])(CNO)(H)2	C(CC[6a]HH)(NC[6a]H)(O)	H(CC[6a]CH)	108.8110	0.021	2	108.8110	0.000	2	109.0520	0.664	282	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]N[5a,6a]C[6a])(CNO)(H)2	C(CC[6a]HH)(NHN)(O)	H(CC[6a]CH)	C(C[6a]N[5a,6a]C[6a])(CNO)(H)2	C(CC[6a]HH)(NHN)(O)	H(CC[6a]CH)	108.7180	0.018	2	108.7180	0.000	2	109.0520	0.664	282	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:S-1:	C-4:	C(C[6a]C[6a]2)(CNS)(H)2	C(CC[6a]HH)(NCC)(S)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNS)(H)2	C(CC[6a]HH)(NCC)(S)	H(CC[6a]CH)	108.7275	0.015	2	108.7275	0.000	2	108.7275	0.000	2	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	In-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(InCC)(CCH)(H)2	C(CInHH)(CHH)(H)	H(CInCH)	C(InCC)(CCH)(H)2	C(CInHH)(CHH)(H)	H(CInCH)	110.9778	1.683	12	110.9778	2.832	12	110.9778	2.832	12	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:Cl-1:	C-4:	C(NC[6a]C)(CClC)(H)2	C(CHHN)(CCH)(Cl)	H(CCHN)	C(NC[6a]C)(CClC)(H)2	C(CHHN)(CCH)(Cl)	H(CCHN)	108.8040	0.005	4	108.8040	0.000	4	108.8040	0.000	4	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NC[5]C)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(NC[5]C)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	108.8977	0.300	16	108.8977	0.090	16	108.9510	2.061	99	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NC[5]S)(CCH)(H)2	C(CHHN)(CCH)(H)	H(CCHN)	C(NC[5]S)(CCH)(H)2	C(CHHN)(CCH)(H)	H(CCHN)	108.8300	0.008	2	108.8300	0.000	2	108.9510	2.061	99	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NC[5a]C)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(NC[5a]C)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	109.0430	0.017	2	109.0430	0.000	2	108.9510	2.061	99	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NC[5a]S)(CCH)(H)2	C(CHHN)(CCC)(H)	H(CCHN)	C(NC[5a]S)(CCH)(H)2	C(CHHN)(CCC)(H)	H(CCHN)	108.1363	0.461	3	108.1363	0.213	3	108.9510	2.061	99	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NC[6]C)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(NC[6]C)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	109.1215	0.102	4	109.1215	0.010	4	108.9510	2.061	99	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NC[6]S)(CCH)(H)2	C(CHHN)(CCC)(H)	H(CCHN)	C(NC[6]S)(CCH)(H)2	C(CHHN)(CCC)(H)	H(CCHN)	108.8430	0.025	2	108.8430	0.001	2	108.9510	2.061	99	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NC[6]S)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(NC[6]S)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	109.0755	0.323	6	109.0755	0.105	6	108.9510	2.061	99	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NC[6a]2)(CCH)(H)2	C(CHHN)(CCH)(H)	H(CCHN)	C(NC[6a]2)(CCH)(H)2	C(CHHN)(CCH)(H)	H(CCHN)	108.6795	0.043	2	108.6795	0.002	2	108.9510	2.061	99	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NC[6a]2)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(NC[6a]2)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	108.8570	0.006	2	108.8570	0.000	2	108.9510	2.061	99	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NC[6a]C)(CCH)(H)2	C(CHHN)(CCC)(H)	H(CCHN)	C(NC[6a]C)(CCH)(H)2	C(CHHN)(CCC)(H)	H(CCHN)	109.1900	0.008	2	109.1900	0.000	2	108.9510	2.061	99	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NC[6a]C)(CCH)(H)2	C(CHHN)(CCH)(H)	H(CCHN)	C(NC[6a]C)(CCH)(H)2	C(CHHN)(CCH)(H)	H(CCHN)	110.1908	1.198	4	110.1908	1.435	4	108.9510	2.061	99	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NC[6a]C)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(NC[6a]C)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	108.9655	0.685	17	108.9655	0.469	17	108.9510	2.061	99	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NC[6a]H)(CCH)(H)2	C(CHHN)(CCH)(H)	H(CCHN)	C(NC[6a]H)(CCH)(H)2	C(CHHN)(CCH)(H)	H(CCHN)	108.8850	0.000	1	108.8850	0.000	1	108.9510	2.061	99	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NC[6a]H)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(NC[6a]H)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	108.8870	0.043	3	108.8870	0.002	3	108.9510	2.061	99	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NC[6a]S)(CCH)(H)2	C(CHHN)(CCC)(H)	H(CCHN)	C(NC[6a]S)(CCH)(H)2	C(CHHN)(CCC)(H)	H(CCHN)	109.7125	0.023	2	109.7125	0.001	2	108.9510	2.061	99	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NC[6a]S)(CCH)(H)2	C(CHHN)(CCH)(H)	H(CCHN)	C(NC[6a]S)(CCH)(H)2	C(CHHN)(CCH)(H)	H(CCHN)	108.4002	0.124	6	108.4002	0.015	6	108.9510	2.061	99	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NC[6a]S)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(NC[6a]S)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	109.3254	0.165	7	109.3254	0.027	7	108.9510	2.061	99	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NCoC)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(NCoC)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	108.9693	0.243	4	108.9693	0.059	4	108.9510	2.061	99	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NCuC)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(NCuC)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	109.2695	0.044	4	109.2695	0.002	4	108.9510	2.061	99	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NFeC)(CCH)(H)2	C(CHHN)(CCH)(H)	H(CCHN)	C(NFeC)(CCH)(H)2	C(CHHN)(CCH)(H)	H(CCHN)	105.5978	12.259	2	105.5978	150.275	2	108.9510	2.061	99	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NLaN)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(NLaN)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	108.9300	0.033	2	108.9300	0.001	2	108.9510	2.061	99	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NRhC)(CCH)(H)2	C(CHHN)(CHN)(H)	H(CCHN)	C(NRhC)(CCH)(H)2	C(CHHN)(CHN)(H)	H(CCHN)	109.0580	0.023	2	109.0580	0.001	2	108.9510	2.061	99	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NZnC)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(NZnC)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	109.4000	0.471	4	109.4000	0.222	4	108.9510	2.061	99	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(NCoC)(CHN)(H)2	C(CHHN)(NCoC)(H)	H(CCHN)	C(NCoC)(CHN)(H)2	C(CHHN)(NCoC)(H)	H(CCHN)	114.7775	0.820	2	114.7775	0.672	2	112.4850	7.231	4	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(NNiC)(CHN)(H)2	C(CHHN)(NNiC)(H)	H(CCHN)	C(NNiC)(CHN)(H)2	C(CHHN)(NNiC)(H)	H(CCHN)	110.1925	0.019	2	110.1925	0.000	2	112.4850	7.231	4	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NC[3]C)(CNO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	C(NC[3]C)(CNO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	108.6585	0.652	4	108.6585	0.425	4	108.9393	1.251	72	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NC[5,6]H)(CNO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	C(NC[5,6]H)(CNO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	106.2125	0.466	2	106.2125	0.217	2	108.9393	1.251	72	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NC[6]H)(CNO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	C(NC[6]H)(CNO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	108.3360	0.000	1	108.3360	0.000	1	108.9393	1.251	72	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NC[6a]C)(CNO)(H)2	C(CHHN)(NCC)(O)	H(CCHN)	C(NC[6a]C)(CNO)(H)2	C(CHHN)(NCC)(O)	H(CCHN)	109.3806	0.035	9	109.3806	0.001	9	108.9393	1.251	72	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NC[6a]C)(CNO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	C(NC[6a]C)(CNO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	107.6137	1.695	6	107.6137	2.872	6	108.9393	1.251	72	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NC[6a]C)(CNO)(H)2	C(CHHN)(NHH)(O)	H(CCHN)	C(NC[6a]C)(CNO)(H)2	C(CHHN)(NHH)(O)	H(CCHN)	109.2843	0.157	4	109.2843	0.025	4	108.9393	1.251	72	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NC[6a]H)(CNO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	C(NC[6a]H)(CNO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	108.7490	0.581	8	108.7490	0.338	8	108.9393	1.251	72	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NC[6a]H)(CNO)(H)2	C(CHHN)(NHH)(O)	H(CCHN)	C(NC[6a]H)(CNO)(H)2	C(CHHN)(NHH)(O)	H(CCHN)	107.8655	0.040	2	107.8655	0.002	2	108.9393	1.251	72	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NC[6a]H)(CNO)(H)2	C(CHHN)(NHN)(O)	H(CCHN)	C(NC[6a]H)(CNO)(H)2	C(CHHN)(NHN)(O)	H(CCHN)	107.2018	0.881	4	107.2018	0.776	4	108.9393	1.251	72	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NCoC)(CNO)(H)2	C(CHHN)(NCoC)(O)	H(CCHN)	C(NCoC)(CNO)(H)2	C(CHHN)(NCoC)(O)	H(CCHN)	108.6660	0.406	2	108.6660	0.165	2	108.9393	1.251	72	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NCuC)(CNO)(H)2	C(CHHN)(NCuC)(O)	H(CCHN)	C(NCuC)(CNO)(H)2	C(CHHN)(NCuC)(O)	H(CCHN)	109.6878	0.105	9	109.6878	0.011	9	108.9393	1.251	72	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NMnC)(CNO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	C(NMnC)(CNO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	109.7430	0.031	2	109.7430	0.001	2	108.9393	1.251	72	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NMoC)(CNO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	C(NMoC)(CNO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	108.5325	0.718	4	108.5325	0.516	4	108.9393	1.251	72	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NNiC)(CNO)(H)2	C(CHHN)(NNiC)(O)	H(CCHN)	C(NNiC)(CNO)(H)2	C(CHHN)(NNiC)(O)	H(CCHN)	109.9496	0.152	10	109.9496	0.023	10	108.9393	1.251	72	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NPdC)(CNO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	C(NPdC)(CNO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	108.4010	0.000	1	108.4010	0.000	1	108.9393	1.251	72	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NReC)(CNO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	C(NReC)(CNO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	110.2425	0.060	2	110.2425	0.004	2	108.9393	1.251	72	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NTcC)(CNO)(H)2	C(CHHN)(NTcC)(O)	H(CCHN)	C(NTcC)(CNO)(H)2	C(CHHN)(NTcC)(O)	H(CCHN)	109.9685	0.023	2	109.9685	0.001	2	108.9393	1.251	72	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[4,6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[4,6]C[4,6,6]2)(CCH)(H)2	C(CN[4,6]HH)(CHH)(H)	H(CN[4,6]CH)	C(N[4,6]C[4,6,6]2)(CCH)(H)2	C(CN[4,6]HH)(CHH)(H)	H(CN[4,6]CH)	109.3135	0.029	2	109.3135	0.001	2	109.3135	0.001	2	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[4]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[4]C[4,4]C[4])(CCH)(H)2	C(CN[4]HH)(CHH)(H)	H(CN[4]CH)	C(N[4]C[4,4]C[4])(CCH)(H)2	C(CN[4]HH)(CHH)(H)	H(CN[4]CH)	108.8080	0.000	1	108.8080	0.000	1	109.4644	0.163	14	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[4]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[4]C[4,6]C[4])(CCH)(H)2	C(CN[4]HH)(CHH)(H)	H(CN[4]CH)	C(N[4]C[4,6]C[4])(CCH)(H)2	C(CN[4]HH)(CHH)(H)	H(CN[4]CH)	109.2360	0.028	2	109.2360	0.001	2	109.4644	0.163	14	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[4]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[4]C[4]2)(CCH)(H)2	C(CN[4]HH)(CHH)(H)	H(CN[4]CH)	C(N[4]C[4]2)(CCH)(H)2	C(CN[4]HH)(CHH)(H)	H(CN[4]CH)	109.5655	0.383	11	109.5655	0.147	11	109.4644	0.163	14	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[4]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[4]C[4]2)(CNO)(H)2	C(CN[4]HH)(NHH)(O)	H(CN[4]CH)	C(N[4]C[4]2)(CNO)(H)2	C(CN[4]HH)(NHH)(O)	H(CN[4]CH)	107.6800	0.000	1	107.6800	0.000	1	107.6800	0.000	1	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5,5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5,5]C[5,5,6]2)(CCH)(H)2	C(CN[5,5]HH)(CC[6a]H)(H)	H(CN[5,5]CH)	C(N[5,5]C[5,5,6]2)(CCH)(H)2	C(CN[5,5]HH)(CC[6a]H)(H)	H(CN[5,5]CH)	109.3750	0.036	3	109.3750	0.001	3	109.3750	0.001	3	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5,6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5,6]C[5,6]2)(CCH)(H)2	C(CN[5,6]HH)(CHH)(H)	H(CN[5,6]CH)	C(N[5,6]C[5,6]2)(CCH)(H)2	C(CN[5,6]HH)(CHH)(H)	H(CN[5,6]CH)	109.3278	0.236	6	109.3278	0.056	6	109.3278	0.056	6	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:Br-1:	C-4:	C(N[5]C[5]2)(CBrC)(H)2	C(CN[5]HH)(CBrC)(Br)	H(CN[5]CH)	C(N[5]C[5]2)(CBrC)(H)2	C(CN[5]HH)(CBrC)(Br)	H(CN[5]CH)	109.4230	0.000	1	109.4230	0.000	1	109.2114	0.016	5	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:Br-1:	C-4:	C(N[5]C[5]2)(CBrC)(H)2	C(CN[5]HH)(CBrH)(Br)	H(CN[5]CH)	C(N[5]C[5]2)(CBrC)(H)2	C(CN[5]HH)(CBrH)(Br)	H(CN[5]CH)	109.1585	0.048	4	109.1585	0.002	4	109.2114	0.016	5	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:Cl-1:	C-4:	C(N[5]C[5]2)(CClC)(H)2	C(CN[5]HH)(CClC)(Cl)	H(CN[5]CH)	C(N[5]C[5]2)(CClC)(H)2	C(CN[5]HH)(CClC)(Cl)	H(CN[5]CH)	109.3705	0.081	2	109.3705	0.007	2	109.3705	0.007	2	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]B[5]C[5])(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	C(N[5]B[5]C[5])(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	109.4885	0.015	2	109.4885	0.000	2	109.1173	0.456	320	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5,5]C[5])(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	C(N[5]C[5,5]C[5])(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	108.8725	0.064	2	108.8725	0.004	2	109.1173	0.456	320	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5,5]N[5])(CCH)(H)2	C(CN[5]HH)(CC[6a]H)(H)	H(CN[5]CH)	C(N[5]C[5,5]N[5])(CCH)(H)2	C(CN[5]HH)(CC[6a]H)(H)	H(CN[5]CH)	108.7930	0.007	2	108.7930	0.000	2	109.1173	0.456	320	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5,6]C[5])(CCH)(H)2	C(CN[5]HH)(CCH)(H)	H(CN[5]CH)	C(N[5]C[5,6]C[5])(CCH)(H)2	C(CN[5]HH)(CCH)(H)	H(CN[5]CH)	109.0575	0.009	2	109.0575	0.000	2	109.1173	0.456	320	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5,6]C[5])(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	C(N[5]C[5,6]C[5])(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	108.5596	0.659	5	108.5596	0.435	5	109.1173	0.456	320	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5,6]C[5])(CCH)(H)2	C(CN[5]HH)(CHI)(H)	H(CN[5]CH)	C(N[5]C[5,6]C[5])(CCH)(H)2	C(CN[5]HH)(CHI)(H)	H(CN[5]CH)	108.8425	0.264	2	108.8425	0.070	2	109.1173	0.456	320	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5,6a]C[5,5])(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	C(N[5]C[5,6a]C[5,5])(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	109.2002	0.204	5	109.2002	0.042	5	109.1173	0.456	320	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5,6a]C[5,6])(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	C(N[5]C[5,6a]C[5,6])(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	110.2365	0.804	2	110.2365	0.646	2	109.1173	0.456	320	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5,6a]C[5])(CCH)(H)2	C(CN[5]HH)(CCC)(H)	H(CN[5]CH)	C(N[5]C[5,6a]C[5])(CCH)(H)2	C(CN[5]HH)(CCC)(H)	H(CN[5]CH)	108.8940	0.452	4	108.8940	0.204	4	109.1173	0.456	320	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5,6a]C[5])(CCH)(H)2	C(CN[5]HH)(CCH)(H)	H(CN[5]CH)	C(N[5]C[5,6a]C[5])(CCH)(H)2	C(CN[5]HH)(CCH)(H)	H(CN[5]CH)	108.6915	0.053	2	108.6915	0.003	2	109.1173	0.456	320	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5,6a]C[5])(CCH)(H)2	C(CN[5]HH)(CC[6a]H)(H)	H(CN[5]CH)	C(N[5]C[5,6a]C[5])(CCH)(H)2	C(CN[5]HH)(CC[6a]H)(H)	H(CN[5]CH)	108.4245	0.148	2	108.4245	0.022	2	109.1173	0.456	320	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5,6a]C[5])(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	C(N[5]C[5,6a]C[5])(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	109.0861	0.689	113	109.0861	0.474	113	109.1173	0.456	320	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5,6a]N[5])(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	C(N[5]C[5,6a]N[5])(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	109.2990	0.018	2	109.2990	0.000	2	109.1173	0.456	320	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5]2)(CCH)(H)2	C(CN[5]HH)(CCH)(H)	H(CN[5]CH)	C(N[5]C[5]2)(CCH)(H)2	C(CN[5]HH)(CCH)(H)	H(CN[5]CH)	109.1753	0.332	28	109.1753	0.110	28	109.1173	0.456	320	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5]2)(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	C(N[5]C[5]2)(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	109.1451	0.731	123	109.1451	0.535	123	109.1173	0.456	320	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5]N[5])(CCH)(H)2	C(CN[5]HH)(CCC)(H)	H(CN[5]CH)	C(N[5]C[5]N[5])(CCH)(H)2	C(CN[5]HH)(CCC)(H)	H(CN[5]CH)	108.7897	0.391	4	108.7897	0.153	4	109.1173	0.456	320	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5]N[5])(CCH)(H)2	C(CN[5]HH)(CCH)(H)	H(CN[5]CH)	C(N[5]C[5]N[5])(CCH)(H)2	C(CN[5]HH)(CCH)(H)	H(CN[5]CH)	108.7915	0.023	2	108.7915	0.001	2	109.1173	0.456	320	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5]N[5])(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	C(N[5]C[5]N[5])(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	109.0133	0.017	6	109.0133	0.000	6	109.1173	0.456	320	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5]S[5])(CCH)(H)2	C(CN[5]HH)(CCC)(H)	H(CN[5]CH)	C(N[5]C[5]S[5])(CCH)(H)2	C(CN[5]HH)(CCC)(H)	H(CN[5]CH)	109.2585	0.006	2	109.2585	0.000	2	109.1173	0.456	320	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5]S[5])(CCH)(H)2	C(CN[5]HH)(CC[6a]H)(H)	H(CN[5]CH)	C(N[5]C[5]S[5])(CCH)(H)2	C(CN[5]HH)(CC[6a]H)(H)	H(CN[5]CH)	109.1505	0.006	2	109.1505	0.000	2	109.1173	0.456	320	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5]S[5])(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	C(N[5]C[5]S[5])(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	109.9847	1.287	6	109.9847	1.655	6	109.1173	0.456	320	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]Se[5]C[5])(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	C(N[5]Se[5]C[5])(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	108.8645	0.110	2	108.8645	0.012	2	109.1173	0.456	320	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:I-1:	C-4:	C(N[5]C[5,6]C[5])(CCI)(H)2	C(CN[5]HH)(CCH)(I)	H(CN[5]CH)	C(N[5]C[5,6]C[5])(CCI)(H)2	C(CN[5]HH)(CCH)(I)	H(CN[5]CH)	108.6895	0.059	2	108.6895	0.003	2	109.1133	0.050	18	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:I-1:	C-4:	C(N[5]C[5]2)(CCI)(H)2	C(CN[5]HH)(CCI)(I)	H(CN[5]CH)	C(N[5]C[5]2)(CCI)(H)2	C(CN[5]HH)(CCI)(I)	H(CN[5]CH)	109.1663	0.171	16	109.1663	0.029	16	109.1133	0.050	18	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(N[5]C[5,6a]C[5])(CCO)(H)2	C(CN[5]HH)(CC[5a]N)(O)	H(CN[5]CH)	C(N[5]C[5,6a]C[5])(CCO)(H)2	C(CN[5]HH)(CC[5a]N)(O)	H(CN[5]CH)	110.0290	0.017	2	110.0290	0.000	2	110.0290	0.000	2	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5,6]C[5])(CNO)(H)2	C(CN[5]HH)(NPdC)(O)	H(CN[5]CH)	C(N[5]C[5,6]C[5])(CNO)(H)2	C(CN[5]HH)(NPdC)(O)	H(CN[5]CH)	109.1690	0.061	2	109.1690	0.004	2	108.8075	4.434	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5,6a]C[5])(CNO)(H)2	C(CN[5]HH)(NC[6a]C)(O)	H(CN[5]CH)	C(N[5]C[5,6a]C[5])(CNO)(H)2	C(CN[5]HH)(NC[6a]C)(O)	H(CN[5]CH)	109.1745	0.012	2	109.1745	0.000	2	108.8075	4.434	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5,6a]C[5])(CNO)(H)2	C(CN[5]HH)(NC[6a]H)(O)	H(CN[5]CH)	C(N[5]C[5,6a]C[5])(CNO)(H)2	C(CN[5]HH)(NC[6a]H)(O)	H(CN[5]CH)	109.7290	0.008	2	109.7290	0.000	2	108.8075	4.434	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5,6a]C[5])(CNO)(H)2	C(CN[5]HH)(NHH)(O)	H(CN[5]CH)	C(N[5]C[5,6a]C[5])(CNO)(H)2	C(CN[5]HH)(NHH)(O)	H(CN[5]CH)	108.5547	0.915	6	108.5547	0.837	6	108.8075	4.434	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5]2)(CNO)(H)2	C(CN[5]HH)(NCC)(O)	H(CN[5]CH)	C(N[5]C[5]2)(CNO)(H)2	C(CN[5]HH)(NCC)(O)	H(CN[5]CH)	109.5656	0.788	22	109.5656	0.621	22	108.8075	4.434	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5]2)(CNO)(H)2	C(CN[5]HH)(NCH)(O)	H(CN[5]CH)	C(N[5]C[5]2)(CNO)(H)2	C(CN[5]HH)(NCH)(O)	H(CN[5]CH)	105.8362	5.790	12	105.8362	33.530	12	108.8075	4.434	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5]2)(CNO)(H)2	C(CN[5]HH)(NC[6a]2)(O)	H(CN[5]CH)	C(N[5]C[5]2)(CNO)(H)2	C(CN[5]HH)(NC[6a]2)(O)	H(CN[5]CH)	109.5465	0.016	2	109.5465	0.000	2	108.8075	4.434	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5]2)(CNO)(H)2	C(CN[5]HH)(NC[6a]H)(O)	H(CN[5]CH)	C(N[5]C[5]2)(CNO)(H)2	C(CN[5]HH)(NC[6a]H)(O)	H(CN[5]CH)	109.1396	0.733	36	109.1396	0.537	36	108.8075	4.434	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5]2)(CNO)(H)2	C(CN[5]HH)(NHH)(O)	H(CN[5]CH)	C(N[5]C[5]2)(CNO)(H)2	C(CN[5]HH)(NHH)(O)	H(CN[5]CH)	108.9152	1.380	48	108.9152	1.906	48	108.8075	4.434	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5]2)(CNO)(H)2	C(CN[5]HH)(NNiC)(O)	H(CN[5]CH)	C(N[5]C[5]2)(CNO)(H)2	C(CN[5]HH)(NNiC)(O)	H(CN[5]CH)	109.3645	0.514	4	109.3645	0.264	4	108.8075	4.434	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5]2)(CNO)(H)2	C(CN[5]HH)(NPdC)(O)	H(CN[5]CH)	C(N[5]C[5]2)(CNO)(H)2	C(CN[5]HH)(NPdC)(O)	H(CN[5]CH)	107.7665	0.359	6	107.7665	0.129	6	108.8075	4.434	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5]S[5])(CNO)(H)2	C(CN[5]HH)(NC[6a]H)(O)	H(CN[5]CH)	C(N[5]C[5]S[5])(CNO)(H)2	C(CN[5]HH)(NC[6a]H)(O)	H(CN[5]CH)	110.1095	0.558	2	110.1095	0.311	2	108.8075	4.434	144	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:O-3:O-1:	C-4:	C(N[5]C[5]N[5])(COO)(H)2	C(CN[5]HH)(OMn2)(O)	H(CN[5]CH)	C(N[5]C[5]N[5])(COO)(H)2	C(CN[5]HH)(OMn2)(O)	H(CN[5]CH)	108.5395	0.006	2	108.5395	0.000	2	108.5395	0.000	2	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:Br-1:	C-4:	C(N[5a]C[5a]2)(CBrC)(H)2	C(CN[5a]HH)(CBrH)(Br)	H(CN[5a]CH)	C(N[5a]C[5a]2)(CBrC)(H)2	C(CN[5a]HH)(CBrH)(Br)	H(CN[5a]CH)	108.7500	0.011	2	108.7500	0.000	2	108.7500	0.000	2	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5a]C[5a,5a]C[5a,6a])(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	H(CN[5a]CH)	C(N[5a]C[5a,5a]C[5a,6a])(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	H(CN[5a]CH)	108.8770	0.017	2	108.8770	0.000	2	109.1173	0.868	167	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5a]C[5a,6a]2)(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	H(CN[5a]CH)	C(N[5a]C[5a,6a]2)(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	H(CN[5a]CH)	108.8427	0.149	6	108.8427	0.022	6	109.1173	0.868	167	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5a]C[5a,6a]C[5,5a])(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	H(CN[5a]CH)	C(N[5a]C[5a,6a]C[5,5a])(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	H(CN[5a]CH)	108.9296	0.079	5	108.9296	0.006	5	109.1173	0.868	167	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5a]C[5a,6a]C[5a,6])(CCH)(H)2	C(CN[5a]HH)(CCC)(H)	H(CN[5a]CH)	C(N[5a]C[5a,6a]C[5a,6])(CCH)(H)2	C(CN[5a]HH)(CCC)(H)	H(CN[5a]CH)	109.3400	0.000	1	109.3400	0.000	1	109.1173	0.868	167	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5a]C[5a,6a]C[5a])(CCH)(H)2	C(CN[5a]HH)(CCC)(H)	H(CN[5a]CH)	C(N[5a]C[5a,6a]C[5a])(CCH)(H)2	C(CN[5a]HH)(CCC)(H)	H(CN[5a]CH)	109.5365	0.018	2	109.5365	0.000	2	109.1173	0.868	167	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5a]C[5a,6a]C[5a])(CCH)(H)2	C(CN[5a]HH)(CCH)(H)	H(CN[5a]CH)	C(N[5a]C[5a,6a]C[5a])(CCH)(H)2	C(CN[5a]HH)(CCH)(H)	H(CN[5a]CH)	109.1680	0.250	4	109.1680	0.062	4	109.1173	0.868	167	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5a]C[5a,6a]C[5a])(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	H(CN[5a]CH)	C(N[5a]C[5a,6a]C[5a])(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	H(CN[5a]CH)	109.1262	0.810	57	109.1262	0.656	57	109.1173	0.868	167	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5a]C[5a,6a]N[5a])(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	H(CN[5a]CH)	C(N[5a]C[5a,6a]N[5a])(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	H(CN[5a]CH)	108.9782	0.282	19	108.9782	0.080	19	109.1173	0.868	167	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5a]C[5a]2)(CCH)(H)2	C(CN[5a]HH)(CC[6a]H)(H)	H(CN[5a]CH)	C(N[5a]C[5a]2)(CCH)(H)2	C(CN[5a]HH)(CC[6a]H)(H)	H(CN[5a]CH)	108.8155	0.006	2	108.8155	0.000	2	109.1173	0.868	167	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5a]C[5a]2)(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	H(CN[5a]CH)	C(N[5a]C[5a]2)(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	H(CN[5a]CH)	108.9331	0.394	33	108.9331	0.155	33	109.1173	0.868	167	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5a]C[5a]N[5a])(CCH)(H)2	C(CN[5a]HH)(CC[6a]H)(H)	H(CN[5a]CH)	C(N[5a]C[5a]N[5a])(CCH)(H)2	C(CN[5a]HH)(CC[6a]H)(H)	H(CN[5a]CH)	109.2860	0.253	12	109.2860	0.064	12	109.1173	0.868	167	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5a]C[5a]N[5a])(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	H(CN[5a]CH)	C(N[5a]C[5a]N[5a])(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	H(CN[5a]CH)	109.0918	0.263	17	109.0918	0.069	17	109.1173	0.868	167	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5a]C[5a]N[5a])(CCH)(H)2	C(CN[5a]HH)(CHN)(H)	H(CN[5a]CH)	C(N[5a]C[5a]N[5a])(CCH)(H)2	C(CN[5a]HH)(CHN)(H)	H(CN[5a]CH)	109.2040	0.054	2	109.2040	0.003	2	109.1173	0.868	167	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5a]C[5a]O[5a])(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	H(CN[5a]CH)	C(N[5a]C[5a]O[5a])(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	H(CN[5a]CH)	109.2190	0.000	1	109.2190	0.000	1	109.1173	0.868	167	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5a]N[5a]2)(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	H(CN[5a]CH)	C(N[5a]N[5a]2)(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	H(CN[5a]CH)	111.3065	5.046	4	111.3065	25.458	4	109.1173	0.868	167	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:I-1:	C-4:	C(N[5a]C[5a]N[5a])(CCI)(H)2	C(CN[5a]HH)(CC[6a]P)(I)	H(CN[5a]CH)	C(N[5a]C[5a]N[5a])(CCI)(H)2	C(CN[5a]HH)(CC[6a]P)(I)	H(CN[5a]CH)	109.0095	0.012	2	109.0095	0.000	2	109.0095	0.000	2	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[5a]C[5a,6a]C[5a])(CNO)(H)2	C(CN[5a]HH)(NCH)(O)	H(CN[5a]CH)	C(N[5a]C[5a,6a]C[5a])(CNO)(H)2	C(CN[5a]HH)(NCH)(O)	H(CN[5a]CH)	109.1885	0.299	4	109.1885	0.089	4	109.2587	0.189	61	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[5a]C[5a,6a]C[5a])(CNO)(H)2	C(CN[5a]HH)(NC[6a]C)(O)	H(CN[5a]CH)	C(N[5a]C[5a,6a]C[5a])(CNO)(H)2	C(CN[5a]HH)(NC[6a]C)(O)	H(CN[5a]CH)	109.4280	0.025	2	109.4280	0.001	2	109.2587	0.189	61	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[5a]C[5a,6a]N[5a])(CNO)(H)2	C(CN[5a]HH)(NHN)(O)	H(CN[5a]CH)	C(N[5a]C[5a,6a]N[5a])(CNO)(H)2	C(CN[5a]HH)(NHN)(O)	H(CN[5a]CH)	109.3527	0.104	7	109.3527	0.011	7	109.2587	0.189	61	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[5a]C[5a]2)(CNO)(H)2	C(CN[5a]HH)(NCH)(O)	H(CN[5a]CH)	C(N[5a]C[5a]2)(CNO)(H)2	C(CN[5a]HH)(NCH)(O)	H(CN[5a]CH)	108.8197	0.546	7	108.8197	0.298	7	109.2587	0.189	61	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[5a]C[5a]2)(CNO)(H)2	C(CN[5a]HH)(NC[6a]C)(O)	H(CN[5a]CH)	C(N[5a]C[5a]2)(CNO)(H)2	C(CN[5a]HH)(NC[6a]C)(O)	H(CN[5a]CH)	109.3160	0.031	2	109.3160	0.001	2	109.2587	0.189	61	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[5a]C[5a]2)(CNO)(H)2	C(CN[5a]HH)(NHN)(O)	H(CN[5a]CH)	C(N[5a]C[5a]2)(CNO)(H)2	C(CN[5a]HH)(NHN)(O)	H(CN[5a]CH)	109.5577	0.329	14	109.5577	0.108	14	109.2587	0.189	61	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[5a]C[5a]N[5a])(CNO)(H)2	C(CN[5a]HH)(NCH)(O)	H(CN[5a]CH)	C(N[5a]C[5a]N[5a])(CNO)(H)2	C(CN[5a]HH)(NCH)(O)	H(CN[5a]CH)	109.0857	0.543	11	109.0857	0.295	11	109.2587	0.189	61	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[5a]C[5a]N[5a])(CNO)(H)2	C(CN[5a]HH)(NC[4]H)(O)	H(CN[5a]CH)	C(N[5a]C[5a]N[5a])(CNO)(H)2	C(CN[5a]HH)(NC[4]H)(O)	H(CN[5a]CH)	109.5755	0.015	2	109.5755	0.000	2	109.2587	0.189	61	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[5a]C[5a]N[5a])(CNO)(H)2	C(CN[5a]HH)(NC[5a]H)(O)	H(CN[5a]CH)	C(N[5a]C[5a]N[5a])(CNO)(H)2	C(CN[5a]HH)(NC[5a]H)(O)	H(CN[5a]CH)	108.7085	0.011	2	108.7085	0.000	2	109.2587	0.189	61	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[5a]C[5a]N[5a])(CNO)(H)2	C(CN[5a]HH)(NC[6a]H)(O)	H(CN[5a]CH)	C(N[5a]C[5a]N[5a])(CNO)(H)2	C(CN[5a]HH)(NC[6a]H)(O)	H(CN[5a]CH)	109.1643	0.133	3	109.1643	0.018	3	109.2587	0.189	61	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[5a]C[5a]N[5a])(CNO)(H)2	C(CN[5a]HH)(NHN)(O)	H(CN[5a]CH)	C(N[5a]C[5a]N[5a])(CNO)(H)2	C(CN[5a]HH)(NHN)(O)	H(CN[5a]CH)	109.3601	0.374	7	109.3601	0.140	7	109.2587	0.189	61	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]B[6]C[6])(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	C(N[6]B[6]C[6])(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	109.4797	0.028	3	109.4797	0.001	3	109.0954	0.434	82	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]C[3x6]C[6])(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	C(N[6]C[3x6]C[6])(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	108.7910	0.000	1	108.7910	0.000	1	109.0954	0.434	82	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]C[6,6]2)(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	C(N[6]C[6,6]2)(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	108.9360	0.016	2	108.9360	0.000	2	109.0954	0.434	82	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]C[6,6]C[6])(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	C(N[6]C[6,6]C[6])(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	108.5797	0.349	7	108.5797	0.122	7	109.0954	0.434	82	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]C[6,6a]C[5,6])(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	C(N[6]C[6,6a]C[5,6])(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	109.0495	0.005	2	109.0495	0.000	2	109.0954	0.434	82	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]C[6,6a]C[6])(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	C(N[6]C[6,6a]C[6])(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	109.1393	0.529	4	109.1393	0.280	4	109.0954	0.434	82	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]C[6,6a]S[6])(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	C(N[6]C[6,6a]S[6])(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	108.3327	0.237	6	108.3327	0.056	6	109.0954	0.434	82	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]C[6]2)(CCH)(H)2	C(CN[6]HH)(CCC)(H)	H(CN[6]CH)	C(N[6]C[6]2)(CCH)(H)2	C(CN[6]HH)(CCC)(H)	H(CN[6]CH)	109.5260	0.031	2	109.5260	0.001	2	109.0954	0.434	82	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]C[6]2)(CCH)(H)2	C(CN[6]HH)(CCH)(H)	H(CN[6]CH)	C(N[6]C[6]2)(CCH)(H)2	C(CN[6]HH)(CCH)(H)	H(CN[6]CH)	109.0505	0.029	4	109.0505	0.001	4	109.0954	0.434	82	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]C[6]2)(CCH)(H)2	C(CN[6]HH)(CC[6a]H)(H)	H(CN[6]CH)	C(N[6]C[6]2)(CCH)(H)2	C(CN[6]HH)(CC[6a]H)(H)	H(CN[6]CH)	109.1840	0.385	3	109.1840	0.148	3	109.0954	0.434	82	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]C[6]2)(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	C(N[6]C[6]2)(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	109.2678	0.769	39	109.2678	0.591	39	109.0954	0.434	82	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]C[6]S[6])(CCH)(H)2	C(CN[6]HH)(CC[6a]C)(H)	H(CN[6]CH)	C(N[6]C[6]S[6])(CCH)(H)2	C(CN[6]HH)(CC[6a]C)(H)	H(CN[6]CH)	109.2787	0.028	3	109.2787	0.001	3	109.0954	0.434	82	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]C[6]S[6])(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	C(N[6]C[6]S[6])(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	108.8080	0.089	2	108.8080	0.008	2	109.0954	0.434	82	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]N[5,6]C[6])(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	C(N[6]N[5,6]C[6])(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	109.4245	1.445	2	109.4245	2.087	2	109.0954	0.434	82	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]N[5a,6]C[6])(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	C(N[6]N[5a,6]C[6])(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	108.7295	0.474	2	108.7295	0.225	2	109.0954	0.434	82	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:I-1:	C-4:	C(N[6]C[6,6a]C[6])(CCI)(H)2	C(CN[6]HH)(CHI)(I)	H(CN[6]CH)	C(N[6]C[6,6a]C[6])(CCI)(H)2	C(CN[6]HH)(CHI)(I)	H(CN[6]CH)	108.5785	0.033	2	108.5785	0.001	2	108.5785	0.001	2	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[6]C[6,6a]C[6])(CNO)(H)2	C(CN[6]HH)(NHH)(O)	H(CN[6]CH)	C(N[6]C[6,6a]C[6])(CNO)(H)2	C(CN[6]HH)(NHH)(O)	H(CN[6]CH)	109.1495	0.071	2	109.1495	0.005	2	109.0396	1.286	71	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[6]C[6,6a]C[6])(CNO)(H)2	C(CN[6]HH)(NHN)(O)	H(CN[6]CH)	C(N[6]C[6,6a]C[6])(CNO)(H)2	C(CN[6]HH)(NHN)(O)	H(CN[6]CH)	109.2450	0.013	2	109.2450	0.000	2	109.0396	1.286	71	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[6]C[6]2)(CNO)(H)2	C(CN[6]HH)(NCC)(O)	H(CN[6]CH)	C(N[6]C[6]2)(CNO)(H)2	C(CN[6]HH)(NCC)(O)	H(CN[6]CH)	108.8465	0.293	4	108.8465	0.086	4	109.0396	1.286	71	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[6]C[6]2)(CNO)(H)2	C(CN[6]HH)(NCH)(O)	H(CN[6]CH)	C(N[6]C[6]2)(CNO)(H)2	C(CN[6]HH)(NCH)(O)	H(CN[6]CH)	109.4537	0.574	8	109.4537	0.330	8	109.0396	1.286	71	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[6]C[6]2)(CNO)(H)2	C(CN[6]HH)(NC[5a]H)(O)	H(CN[6]CH)	C(N[6]C[6]2)(CNO)(H)2	C(CN[6]HH)(NC[5a]H)(O)	H(CN[6]CH)	109.3900	0.324	4	109.3900	0.105	4	109.0396	1.286	71	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[6]C[6]2)(CNO)(H)2	C(CN[6]HH)(NC[6a]C)(O)	H(CN[6]CH)	C(N[6]C[6]2)(CNO)(H)2	C(CN[6]HH)(NC[6a]C)(O)	H(CN[6]CH)	109.4450	0.035	2	109.4450	0.001	2	109.0396	1.286	71	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[6]C[6]2)(CNO)(H)2	C(CN[6]HH)(NC[6a]H)(O)	H(CN[6]CH)	C(N[6]C[6]2)(CNO)(H)2	C(CN[6]HH)(NC[6a]H)(O)	H(CN[6]CH)	108.2294	1.100	13	108.2294	1.211	13	109.0396	1.286	71	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[6]C[6]2)(CNO)(H)2	C(CN[6]HH)(NHH)(O)	H(CN[6]CH)	C(N[6]C[6]2)(CNO)(H)2	C(CN[6]HH)(NHH)(O)	H(CN[6]CH)	109.1826	1.319	36	109.1826	1.740	36	109.0396	1.286	71	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6a]C[5a,6a]C[6a])(CCH)(H)2	C(CN[6a]HH)(CHH)(H)	H(CN[6a]CH)	C(N[6a]C[5a,6a]C[6a])(CCH)(H)2	C(CN[6a]HH)(CHH)(H)	H(CN[6a]CH)	108.8095	0.011	2	108.8095	0.000	2	109.2777	0.524	47	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6a]C[6a,6a]C[6a])(CCH)(H)2	C(CN[6a]HH)(CHH)(H)	H(CN[6a]CH)	C(N[6a]C[6a,6a]C[6a])(CCH)(H)2	C(CN[6a]HH)(CHH)(H)	H(CN[6a]CH)	109.3722	1.121	8	109.3722	1.257	8	109.2777	0.524	47	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6a]C[6a]2)(CCH)(H)2	C(CN[6a]HH)(CCH)(H)	H(CN[6a]CH)	C(N[6a]C[6a]2)(CCH)(H)2	C(CN[6a]HH)(CCH)(H)	H(CN[6a]CH)	109.2413	0.214	27	109.2413	0.046	27	109.2777	0.524	47	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6a]C[6a]2)(CCH)(H)2	C(CN[6a]HH)(CC[5a]H)(H)	H(CN[6a]CH)	C(N[6a]C[6a]2)(CCH)(H)2	C(CN[6a]HH)(CC[5a]H)(H)	H(CN[6a]CH)	109.1310	0.006	2	109.1310	0.000	2	109.2777	0.524	47	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6a]C[6a]2)(CCH)(H)2	C(CN[6a]HH)(CC[6a]H)(H)	H(CN[6a]CH)	C(N[6a]C[6a]2)(CCH)(H)2	C(CN[6a]HH)(CC[6a]H)(H)	H(CN[6a]CH)	109.1970	0.020	2	109.1970	0.000	2	109.2777	0.524	47	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6a]C[6a]2)(CCH)(H)2	C(CN[6a]HH)(CHH)(H)	H(CN[6a]CH)	C(N[6a]C[6a]2)(CCH)(H)2	C(CN[6a]HH)(CHH)(H)	H(CN[6a]CH)	109.5473	1.618	6	109.5473	2.619	6	109.2777	0.524	47	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(N[6a]C[6a,6a]2)(CHN)(H)2	C(CN[6a]HH)(NPtN)(H)	H(CN[6a]CH)	C(N[6a]C[6a,6a]2)(CHN)(H)2	C(CN[6a]HH)(NPtN)(H)	H(CN[6a]CH)	109.3195	0.043	2	109.3195	0.002	2	109.3195	0.002	2	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[6a]C[5,6a]C[6a])(CNO)(H)2	C(CN[6a]HH)(NCH)(O)	H(CN[6a]CH)	C(N[6a]C[5,6a]C[6a])(CNO)(H)2	C(CN[6a]HH)(NCH)(O)	H(CN[6a]CH)	109.4017	0.112	3	109.4017	0.012	3	109.4054	0.302	23	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[6a]C[6a,6a]C[6a])(CNO)(H)2	C(CN[6a]HH)(NCH)(O)	H(CN[6a]CH)	C(N[6a]C[6a,6a]C[6a])(CNO)(H)2	C(CN[6a]HH)(NCH)(O)	H(CN[6a]CH)	109.3160	0.014	2	109.3160	0.000	2	109.4054	0.302	23	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[6a]C[6a]2)(CNO)(H)2	C(CN[6a]HH)(NCH)(O)	H(CN[6a]CH)	C(N[6a]C[6a]2)(CNO)(H)2	C(CN[6a]HH)(NCH)(O)	H(CN[6a]CH)	109.4231	0.183	12	109.4231	0.034	12	109.4054	0.302	23	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[6a]C[6a]2)(CNO)(H)2	C(CN[6a]HH)(NC[5]C)(O)	H(CN[6a]CH)	C(N[6a]C[6a]2)(CNO)(H)2	C(CN[6a]HH)(NC[5]C)(O)	H(CN[6a]CH)	109.2120	0.050	4	109.2120	0.002	4	109.4054	0.302	23	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(N[6a]C[6a]2)(CNO)(H)2	C(CN[6a]HH)(NHH)(O)	H(CN[6a]CH)	C(N[6a]C[6a]2)(CNO)(H)2	C(CN[6a]HH)(NHH)(O)	H(CN[6a]CH)	109.7815	2.408	2	109.7815	5.797	2	109.4054	0.302	23	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	O-3:C-3:H-1:H-1:	C-4:O-3:H-1:	C-4:	C(OCaC)(CHO)(H)2	C(CHHO)(OCaC)(H)	H(CCHO)	C(OCaC)(CHO)(H)2	C(CHHO)(OCaC)(H)	H(CCHO)	110.8608	3.520	4	110.8608	12.390	4	110.7920	7.447	6	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	O-3:C-3:H-1:H-1:	C-4:O-3:H-1:	C-4:	C(OMgC)(CHO)(H)2	C(CHHO)(OMgC)(H)	H(CCHO)	C(OMgC)(CHO)(H)2	C(CHHO)(OMgC)(H)	H(CCHO)	110.6545	0.098	2	110.6545	0.010	2	110.7920	7.447	6	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	S-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SC[5,6]C)(CCH)(H)2	C(CHHS)(CSiH)(H)	H(CCHS)	C(SC[5,6]C)(CCH)(H)2	C(CHHS)(CSiH)(H)	H(CCHS)	109.0190	0.013	2	109.0190	0.000	2	109.1249	0.726	18	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	S-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SC[5a]O)(CCH)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	C(SC[5a]O)(CCH)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	109.3638	0.406	6	109.3638	0.164	6	109.1249	0.726	18	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	S-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SC[6a]Ir)(CCH)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	C(SC[6a]Ir)(CCH)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	109.0595	0.078	2	109.0595	0.006	2	109.1249	0.726	18	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	S-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SRh2)(CCH)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	C(SRh2)(CCH)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	107.1450	0.584	2	107.1450	0.341	2	109.1249	0.726	18	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	S-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SRuC)(CCH)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	C(SRuC)(CCH)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	108.8890	0.079	2	108.8890	0.006	2	109.1249	0.726	18	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	S-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SRuS)(CCH)(H)2	C(CHHS)(CCH)(H)	H(CCHS)	C(SRuS)(CCH)(H)2	C(CHHS)(CCH)(H)	H(CCHS)	109.9600	0.133	4	109.9600	0.018	4	109.1249	0.726	18	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	S-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(SC[5,6]C)(CNO)(H)2	C(CHHS)(NCC)(O)	H(CCHS)	C(SC[5,6]C)(CNO)(H)2	C(CHHS)(NCC)(O)	H(CCHS)	110.1870	0.010	2	110.1870	0.000	2	109.2403	0.205	36	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	S-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(SC[6a]O)(CNO)(H)2	C(CHHS)(NCH)(O)	H(CCHS)	C(SC[6a]O)(CNO)(H)2	C(CHHS)(NCH)(O)	H(CCHS)	109.4010	0.509	4	109.4010	0.259	4	109.2403	0.205	36	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	S-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(SNi2)(CNO)(H)2	C(CHHS)(NNiC)(O)	H(CCHS)	C(SNi2)(CNO)(H)2	C(CHHS)(NNiC)(O)	H(CCHS)	108.9290	0.133	4	108.9290	0.018	4	109.2403	0.205	36	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	S-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(SNiC)(CNO)(H)2	C(CHHS)(NNiC)(O)	H(CCHS)	C(SNiC)(CNO)(H)2	C(CHHS)(NNiC)(O)	H(CCHS)	109.1820	0.032	4	109.1820	0.001	4	109.2403	0.205	36	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	S-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(SNiRh)(CNO)(H)2	C(CHHS)(NNiC)(O)	H(CCHS)	C(SNiRh)(CNO)(H)2	C(CHHS)(NNiC)(O)	H(CCHS)	109.1694	0.130	14	109.1694	0.017	14	109.2403	0.205	36	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	S-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(SPdC)(CNO)(H)2	C(CHHS)(NCC)(O)	H(CCHS)	C(SPdC)(CNO)(H)2	C(CHHS)(NCC)(O)	H(CCHS)	109.2321	0.732	8	109.2321	0.535	8	109.2403	0.205	36	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	S-3:C-3:H-1:H-1:	C-4:O-3:O-1:	C-4:	C(SZnC)(COO)(H)2	C(CHHS)(OZn2)(O)	H(CCHS)	C(SZnC)(COO)(H)2	C(CHHS)(OZn2)(O)	H(CCHS)	108.0210	0.024	2	108.0210	0.001	2	108.0210	0.001	2	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	Se-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SeC[5,6]C)(CCH)(H)2	C(CSeHH)(CSiH)(H)	H(CSeCH)	C(SeC[5,6]C)(CCH)(H)2	C(CSeHH)(CSiH)(H)	H(CSeCH)	110.0945	0.009	2	110.0945	0.000	2	110.0383	0.010	3	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:1:	4:	Se-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SeMo2)(CCH)(H)2	C(CSeHH)(CHH)(H)	H(CSeCH)	C(SeMo2)(CCH)(H)2	C(CSeHH)(CHH)(H)	H(CSeCH)	109.9260	0.000	1	109.9260	0.000	1	110.0383	0.010	3	108.9952	1.397	3264	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(CCC)(CCH)(H)2	C(CCHH)(CSiC)(CC)	H(CCCH)	C(CCC)(CCH)(H)2	C(CCHH)(CSiC)(CC)	H(CCCH)	107.2490	1.257	2	107.2490	1.581	2	107.2490	1.581	2	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCN)(COO)(H)2	C(CCHH)(COO)(NN)	H(CCCH)	C(CCN)(COO)(H)2	C(CCHH)(COO)(NN)	H(CCCH)	108.7815	0.019	2	108.7815	0.000	2	108.7815	0.000	2	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(COO)(H)2	C(CCHH)(CCC)(OH)	H(CCCH)	C(CCO)(COO)(H)2	C(CCHH)(CCC)(OH)	H(CCCH)	108.4495	4.263	2	108.4495	18.174	2	108.4495	18.174	2	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:S-2:	C-4:	C(CC[5]C[6])(CCS)(H)2	C(CCHH)(CCH)(SC)	H(CCCH)	C(CC[5]C[6])(CCS)(H)2	C(CCHH)(CCH)(SC)	H(CCCH)	108.5745	0.023	2	108.5745	0.001	2	108.5745	0.001	2	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C-3:C-3:H-1:H-1:	C-4:N-3:N-2:	C-4:	C(CCH)(CNN)(H)2	C(CCHH)(NCC)(NC)	H(CCCH)	C(CCH)(CNN)(H)2	C(CCHH)(NCC)(NC)	H(CCCH)	110.3630	0.248	4	110.3630	0.061	4	109.9674	0.206	8	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C-3:C-3:H-1:H-1:	C-4:N-3:N-2:	C-4:	C(CNN)2(H)2	C(CCHH)(NHH)(NO)	H(CCCH)	C(CNN)2(H)2	C(CCHH)(NHH)(NO)	H(CCCH)	109.5717	0.031	4	109.5717	0.001	4	109.9674	0.206	8	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C-3:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CNO)(COO)(H)2	C(CCHH)(NPtH)(ON)	H(CCCH)	C(CNO)(COO)(H)2	C(CCHH)(NPtH)(ON)	H(CCCH)	109.1625	0.059	2	109.1625	0.003	2	108.2758	1.405	6	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C-3:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CNO)2(H)2	C(CCHH)(NCuC)(OCa)	H(CCCH)	C(CNO)2(H)2	C(CCHH)(NCuC)(OCa)	H(CCCH)	105.9630	0.000	1	105.9630	0.000	1	108.2758	1.405	6	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C-3:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CNO)2(H)2	C(CCHH)(NHH)(OCu)	H(CCCH)	C(CNO)2(H)2	C(CCHH)(NHH)(OCu)	H(CCCH)	108.4557	0.025	3	108.4557	0.001	3	108.2758	1.405	6	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C-3:C-3:H-1:H-1:	C-4:O-3:O-2:	C-4:	C(CCH)(COO)(H)2	C(CCHH)(ORu2)(ORu)	H(CCCH)	C(CCH)(COO)(H)2	C(CCHH)(ORu2)(ORu)	H(CCCH)	108.4115	0.124	2	108.4115	0.015	2	108.4115	0.015	2	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C-3:N-3:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(NCH)(H)2	C(CHHN)(CCH)(OC)	H(CCHN)	C(CCO)(NCH)(H)2	C(CHHN)(CCH)(OC)	H(CCHN)	108.4445	0.057	2	108.4445	0.003	2	108.8678	1.396	4	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C-3:N-3:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(NCS)(H)2	C(CHHN)(CHH)(OC)	H(CCHN)	C(CCO)(NCS)(H)2	C(CHHN)(CHH)(OC)	H(CCHN)	109.2910	1.863	2	109.2910	3.469	2	108.8678	1.396	4	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C[5]-3:C-3:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(C[5]C[5]N[5])(CCO)(H)2	C(CC[5]HH)(CC[6a]H)(ONi)	H(CC[5]CH)	C(C[5]C[5]N[5])(CCO)(H)2	C(CC[5]HH)(CC[6a]H)(ONi)	H(CC[5]CH)	108.0360	0.025	2	108.0360	0.001	2	108.0360	0.001	2	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:N-3:N-2:	C-4:	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C(CC[5a]HH)(NC[6a]H)(NN)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C(CC[5a]HH)(NC[6a]H)(NN)	H(CC[5a]CH)	109.4185	0.369	4	109.4185	0.136	4	109.4185	0.136	4	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CC[5a]O)(CN)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CC[5a]O)(CN)	H(CC[6a]CH)	109.0035	0.476	4	109.0035	0.227	4	108.8101	0.178	14	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CC[6a]H)(CN)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CC[6a]H)(CN)	H(CC[6a]CH)	108.6435	0.013	2	108.6435	0.000	2	108.8101	0.178	14	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CC[6a]N)(CN)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CC[6a]N)(CN)	H(CC[6a]CH)	108.4477	0.285	4	108.4477	0.081	4	108.8101	0.178	14	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CNO)(CC)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CNO)(CC)	H(CC[6a]CH)	108.7455	0.009	2	108.7455	0.000	2	108.8101	0.178	14	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(COO)(CC)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(COO)(CC)	H(CC[6a]CH)	109.3790	0.059	2	109.3790	0.004	2	108.8101	0.178	14	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(CCN)(NTi)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(CCN)(NTi)	H(CC[6a]CH)	108.6680	0.024	2	108.6680	0.001	2	108.2990	0.118	5	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(CNO)(NN)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(CNO)(NN)	H(CC[6a]CH)	108.1560	0.000	1	108.1560	0.000	1	108.2990	0.118	5	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(COO)(NN)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(COO)(NN)	H(CC[6a]CH)	108.0015	0.057	2	108.0015	0.003	2	108.2990	0.118	5	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CCH)(OC)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CCH)(OC)	H(CC[6a]CH)	108.8910	0.027	2	108.8910	0.001	2	107.9043	1.865	15	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CCH)(OCo)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CCH)(OCo)	H(CC[6a]CH)	108.2560	0.447	3	108.2560	0.200	3	107.9043	1.865	15	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CCH)(ONi)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CCH)(ONi)	H(CC[6a]CH)	108.0225	0.695	4	108.0225	0.483	4	107.9043	1.865	15	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CCN)(OC)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CCN)(OC)	H(CC[6a]CH)	104.7700	0.021	2	104.7700	0.000	2	107.9043	1.865	15	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CC[6a]C)(OC)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CC[6a]C)(OC)	H(CC[6a]CH)	108.3145	0.039	2	108.3145	0.002	2	107.9043	1.865	15	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CC[6a]H)(OCa)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CC[6a]H)(OCa)	H(CC[6a]CH)	108.8780	0.025	2	108.8780	0.001	2	107.9043	1.865	15	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:N-2:	C-4:	C(C[6a]C[6a]2)(CNN)(H)2	C(CC[6a]HH)(NCC)(NO)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNN)(H)2	C(CC[6a]HH)(NCC)(NO)	H(CC[6a]CH)	109.2960	0.000	1	109.2960	0.000	1	109.0487	0.275	13	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:N-2:	C-4:	C(C[6a]C[6a]2)(CNN)(H)2	C(CC[6a]HH)(NCC)(NS)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNN)(H)2	C(CC[6a]HH)(NCC)(NS)	H(CC[6a]CH)	108.5990	0.000	1	108.5990	0.000	1	109.0487	0.275	13	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:N-2:	C-4:	C(C[6a]C[6a]2)(CNN)(H)2	C(CC[6a]HH)(NC[6a]C)(NS)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNN)(H)2	C(CC[6a]HH)(NC[6a]C)(NS)	H(CC[6a]CH)	107.6100	0.000	1	107.6100	0.000	1	109.0487	0.275	13	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:N-2:	C-4:	C(C[6a]C[6a]2)(CNN)(H)2	C(CC[6a]HH)(NC[6a]N)(NS)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNN)(H)2	C(CC[6a]HH)(NC[6a]N)(NS)	H(CC[6a]CH)	109.0650	0.010	2	109.0650	0.000	2	109.0487	0.275	13	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:N-2:	C-4:	C(C[6a]C[6a]2)(CNN)(H)2	C(CC[6a]HH)(NHH)(NO)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNN)(H)2	C(CC[6a]HH)(NHH)(NO)	H(CC[6a]CH)	109.2498	0.303	8	109.2498	0.092	8	109.0487	0.275	13	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NHO)(OMo)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNO)(H)2	C(CC[6a]HH)(NHO)(OMo)	H(CC[6a]CH)	109.0775	0.033	2	109.0775	0.001	2	109.0775	0.001	2	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:S-2:	C-4:	C(C[6a]C[6a]2)(CNS)(H)2	C(CC[6a]HH)(NPtH)(SC)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNS)(H)2	C(CC[6a]HH)(NPtH)(SC)	H(CC[6a]CH)	108.5064	0.212	8	108.5064	0.045	8	108.5064	0.045	8	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(N[5]C[5,6a]C[5])(CCC)(H)2	C(CN[5]HH)(CHH)(CN)	H(CN[5]CH)	C(N[5]C[5,6a]C[5])(CCC)(H)2	C(CN[5]HH)(CHH)(CN)	H(CN[5]CH)	109.1033	0.144	4	109.1033	0.021	4	109.1033	0.021	4	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	N[5]-3:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(N[5]C[5,6a]C[5])(CNO)(H)2	C(CN[5]HH)(NC[6a]H)(ORu)	H(CN[5]CH)	C(N[5]C[5,6a]C[5])(CNO)(H)2	C(CN[5]HH)(NC[6a]H)(ORu)	H(CN[5]CH)	109.8125	0.469	6	109.8125	0.220	6	109.7194	0.187	8	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	N[5]-3:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(N[5]C[5]2)(CNO)(H)2	C(CN[5]HH)(NC[6a]H)(ORu)	H(CN[5]CH)	C(N[5]C[5]2)(CNO)(H)2	C(CN[5]HH)(NC[6a]H)(ORu)	H(CN[5]CH)	109.4400	0.008	2	109.4400	0.000	2	109.7194	0.187	8	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(N[5a]C[5a,6a]N[5a])(CCO)(H)2	C(CN[5a]HH)(CC[6a]O)(OC)	H(CN[5a]CH)	C(N[5a]C[5a,6a]N[5a])(CCO)(H)2	C(CN[5a]HH)(CC[6a]O)(OC)	H(CN[5a]CH)	108.7930	0.000	1	108.7930	0.000	1	108.7930	0.000	1	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:2:	4:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(N[6]C[6]2)(CCC)(H)2	C(CN[6]HH)(CHH)(CN)	H(CN[6]CH)	C(N[6]C[6]2)(CCC)(H)2	C(CN[6]HH)(CHH)(CN)	H(CN[6]CH)	107.2310	1.324	2	107.2310	1.752	2	107.2310	1.752	2	108.7378	1.103	106	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	B[6]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(B[6]O[6]2)(CCC)(H)2	C(CB[6]HH)(CHH)(CNO)	H(CB[6]CH)	C(B[6]O[6]2)(CCC)(H)2	C(CB[6]HH)(CHH)(CNO)	H(CB[6]CH)	109.2320	0.068	4	109.2320	0.005	4	109.2320	0.005	4	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(CCO)(H)2	C(CCHH)(CCC)2	H(CCCH)	C(CCC)(CCO)(H)2	C(CCHH)(CCC)2	H(CCCH)	109.3080	0.013	2	109.3080	0.000	2	109.0269	13.199	39	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(CNO)(H)2	C(CCHH)(CHH)(COO)	H(CCCH)	C(CCC)(CNO)(H)2	C(CCHH)(CHH)(COO)	H(CCCH)	109.2373	0.092	12	109.2373	0.008	12	109.0269	13.199	39	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(COO)(H)2	C(CCHH)(CCH)(COO)	H(CCCH)	C(CCC)(COO)(H)2	C(CCHH)(CCH)(COO)	H(CCCH)	108.8643	0.345	3	108.8643	0.119	3	109.0269	13.199	39	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(COO)(H)2	C(CCHH)(CHH)(COO)	H(CCCH)	C(CCC)(COO)(H)2	C(CCHH)(CHH)(COO)	H(CCCH)	108.7465	0.054	2	108.7465	0.003	2	109.0269	13.199	39	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)2(H)2	C(CCHH)(CCC)(CCO)	H(CCCH)	C(CCC)2(H)2	C(CCHH)(CCC)(CCO)	H(CCCH)	108.7595	0.008	2	108.7595	0.000	2	109.0269	13.199	39	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)2(H)2	C(CCHH)(CCH)2	H(CCCH)	C(CCC)2(H)2	C(CCHH)(CCH)2	H(CCCH)	109.4085	2.176	2	109.4085	4.734	2	109.0269	13.199	39	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)2(H)2	C(CCHH)(CCN)(CCO)	H(CCCH)	C(CCC)2(H)2	C(CCHH)(CCN)(CCO)	H(CCCH)	110.2430	0.017	2	110.2430	0.000	2	109.0269	13.199	39	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)2(H)2	C(CCHH)(CHN)(CHO)	H(CCCH)	C(CCC)2(H)2	C(CCHH)(CHN)(CHO)	H(CCCH)	110.5930	0.071	2	110.5930	0.005	2	109.0269	13.199	39	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CC[5]C)(CCC)(H)2	C(CCHH)(CCH)(COO)	H(CCCH)	C(CC[5]C)(CCC)(H)2	C(CCHH)(CCH)(COO)	H(CCCH)	108.1555	0.009	2	108.1555	0.000	2	109.0269	13.199	39	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CC[5]C)(CCC)(H)2	C(CCHH)(CCH)2	H(CCCH)	C(CC[5]C)(CCC)(H)2	C(CCHH)(CCH)2	H(CCCH)	103.4107	19.626	2	103.4107	385.162	2	109.0269	13.199	39	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CC[5a]C)(CCC)(H)2	C(CCHH)(CCH)2	H(CCCH)	C(CC[5a]C)(CCC)(H)2	C(CCHH)(CCH)2	H(CCCH)	111.6800	4.390	2	111.6800	19.270	2	109.0269	13.199	39	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CC[6]O)(CCC)(H)2	C(CCHH)(CCH)(COO)	H(CCCH)	C(CC[6]O)(CCC)(H)2	C(CCHH)(CCH)(COO)	H(CCCH)	110.1665	0.018	2	110.1665	0.000	2	109.0269	13.199	39	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CC[6a]O)(CCC)(H)2	C(CCHH)(CCH)(CHO)	H(CCCH)	C(CC[6a]O)(CCC)(H)2	C(CCHH)(CCH)(CHO)	H(CCCH)	108.5540	0.016	2	108.5540	0.000	2	109.0269	13.199	39	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CIrO)(CCC)(H)2	C(CCHH)(CCC)(COO)	H(CCCH)	C(CIrO)(CCC)(H)2	C(CCHH)(CCC)(COO)	H(CCCH)	108.2790	0.011	2	108.2790	0.000	2	109.0269	13.199	39	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(CCN)(CNN)(H)2	C(CCHH)(CCH)(NOO)	H(CCCH)	C(CCN)(CNN)(H)2	C(CCHH)(CCH)(NOO)	H(CCCH)	109.9205	0.101	2	109.9205	0.010	2	108.8163	0.362	12	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(CCN)(COO)(H)2	C(CCHH)(COO)(NCO)	H(CCCH)	C(CCN)(COO)(H)2	C(CCHH)(COO)(NCO)	H(CCCH)	108.5955	0.342	10	108.5955	0.117	10	108.8163	0.362	12	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C-3:C-3:H-1:H-1:	C-4:N-3:N-3:	C-4:	C(CNN)2(H)2	C(CCHH)(NCC)2	H(CCCH)	C(CNN)2(H)2	C(CCHH)(NCC)2	H(CCCH)	107.3148	7.566	4	107.3148	57.239	4	107.3148	57.239	4	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C-3:N-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(NCS)(H)2	C(CHHN)(CHH)(COO)	H(CCHN)	C(CCC)(NCS)(H)2	C(CHHN)(CHH)(COO)	H(CCHN)	109.8630	0.007	2	109.8630	0.000	2	109.8630	0.000	2	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C-3:N-3:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(CCN)(NCS)(H)2	C(CHHN)(CCC)(NHH)	H(CCHN)	C(CCN)(NCS)(H)2	C(CHHN)(CCC)(NHH)	H(CCHN)	108.6550	0.045	2	108.6550	0.002	2	108.6550	0.002	2	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[5,6]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[5,6]C[5,5,6]C[5,6])(CCC)(H)2	C(CC[5,6]HH)(CCC)(CCO)	H(CC[5,6]CH)	C(C[5,6]C[5,5,6]C[5,6])(CCC)(H)2	C(CC[5,6]HH)(CCC)(CCO)	H(CC[5,6]CH)	108.8013	0.432	6	108.8013	0.186	6	108.8013	0.186	6	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[5]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[5]C[5,5,6]C[5])(CCC)(H)2	C(CC[5]HH)(CCC)(CCO)	H(CC[5]CH)	C(C[5]C[5,5,6]C[5])(CCC)(H)2	C(CC[5]HH)(CCC)(CCO)	H(CC[5]CH)	108.9856	0.408	5	108.9856	0.166	5	108.8292	0.242	19	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[5]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[5]C[5]2)(CCC)(H)2	C(CC[5]HH)(CCC)(CCO)	H(CC[5]CH)	C(C[5]C[5]2)(CCC)(H)2	C(CC[5]HH)(CCC)(CCO)	H(CC[5]CH)	108.7615	0.312	6	108.7615	0.097	6	108.8292	0.242	19	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[5]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[5]C[5]2)(CCC)(H)2	C(CC[5]HH)(CC[6a]H)(COO)	H(CC[5]CH)	C(C[5]C[5]2)(CCC)(H)2	C(CC[5]HH)(CC[6a]H)(COO)	H(CC[5]CH)	108.7821	0.659	8	108.7821	0.434	8	108.8292	0.242	19	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C(CC[5a]HH)(CCN)(COO)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C(CC[5a]HH)(CCN)(COO)	H(CC[5a]CH)	107.7773	0.106	4	107.7773	0.011	4	109.0955	0.489	20	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C(CC[5a]HH)(CC[6a]H)(CCO)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C(CC[5a]HH)(CC[6a]H)(CCO)	H(CC[5a]CH)	109.4566	0.249	8	109.4566	0.062	8	109.0955	0.489	20	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[5a]C[5a]N[5a])(CCC)(H)2	C(CC[5a]HH)(CC[6a]H)(COO)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCC)(H)2	C(CC[5a]HH)(CC[6a]H)(COO)	H(CC[5a]CH)	109.3300	0.006	2	109.3300	0.000	2	109.0955	0.489	20	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[5a]C[5a]S[5a])(CCC)(H)2	C(CC[5a]HH)(CC[5]H)(COO)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CCC)(H)2	C(CC[5a]HH)(CC[5]H)(COO)	H(CC[5a]CH)	109.4185	0.032	2	109.4185	0.001	2	109.0955	0.489	20	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[5a]N[5a]2)(CCC)(H)2	C(CC[5a]HH)(CHH)(COO)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CCC)(H)2	C(CC[5a]HH)(CHH)(COO)	H(CC[5a]CH)	109.4128	0.187	4	109.4128	0.035	4	109.0955	0.489	20	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:N-3:N-3:	C-4:	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C(CC[5a]HH)(NC[6a]H)(NCuC)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C(CC[5a]HH)(NC[6a]H)(NCuC)	H(CC[5a]CH)	110.3170	0.145	3	110.3170	0.021	3	110.3189	0.043	11	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:N-3:N-3:	C-4:	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C(CC[5a]HH)(NC[6a]H)(NHN)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C(CC[5a]HH)(NC[6a]H)(NHN)	H(CC[5a]CH)	110.5250	0.007	2	110.5250	0.000	2	110.3189	0.043	11	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:N-3:N-3:	C-4:	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C(CC[5a]HH)(NC[6a]H)(NRuC)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C(CC[5a]HH)(NC[6a]H)(NRuC)	H(CC[5a]CH)	109.9860	0.106	2	109.9860	0.011	2	110.3189	0.043	11	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:N-3:N-3:	C-4:	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C(CC[5a]HH)(NC[6a]Os)(NHN)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C(CC[5a]HH)(NC[6a]Os)(NHN)	H(CC[5a]CH)	110.4930	0.011	2	110.4930	0.000	2	110.3189	0.043	11	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:N-3:N-3:	C-4:	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C(CC[5a]HH)(NC[6a]Ru)(NHN)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C(CC[5a]HH)(NC[6a]Ru)(NHN)	H(CC[5a]CH)	110.2745	0.040	2	110.2745	0.002	2	110.3189	0.043	11	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[6]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[6]C[6]2)(CCC)(H)2	C(CC[6]HH)(CC[6a]H)(COO)	H(CC[6]CH)	C(C[6]C[6]2)(CCC)(H)2	C(CC[6]HH)(CC[6a]H)(COO)	H(CC[6]CH)	108.3278	0.393	17	108.3278	0.155	17	108.3278	0.155	17	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[5,6a]C[6a])(CCC)(H)2	C(CC[6a]HH)(CHH)(COO)	H(CC[6a]CH)	C(C[6a]C[5,6a]C[6a])(CCC)(H)2	C(CC[6a]HH)(CHH)(COO)	H(CC[6a]CH)	109.3695	0.012	2	109.3695	0.000	2	108.6164	0.238	64	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CB[5]H)(CCC)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CB[5]H)(CCC)	H(CC[6a]CH)	109.1530	0.015	4	109.1530	0.000	4	108.6164	0.238	64	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CCO)2	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CCO)2	H(CC[6a]CH)	108.3030	0.276	21	108.3030	0.076	21	108.6164	0.238	64	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CC[6a]C)(CCH)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CC[6a]C)(CCH)	H(CC[6a]CH)	109.6030	0.041	2	109.6030	0.002	2	108.6164	0.238	64	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CC[6a]H)(CCO)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CC[6a]H)(CCO)	H(CC[6a]CH)	108.2564	0.124	9	108.2564	0.015	9	108.6164	0.238	64	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CC[6a]H)(COO)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CC[6a]H)(COO)	H(CC[6a]CH)	108.8325	0.756	4	108.8325	0.572	4	108.6164	0.238	64	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CC[6a]O)(CC[3]H)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CC[6a]O)(CC[3]H)	H(CC[6a]CH)	109.2665	0.466	2	109.2665	0.217	2	108.6164	0.238	64	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CC[6a]O)(COO)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CC[6a]O)(COO)	H(CC[6a]CH)	108.5680	0.024	2	108.5680	0.001	2	108.6164	0.238	64	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CHH)(COO)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CHH)(COO)	H(CC[6a]CH)	108.7870	0.061	2	108.7870	0.004	2	108.6164	0.238	64	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CHN)(COO)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CHN)(COO)	H(CC[6a]CH)	108.8135	0.025	2	108.8135	0.001	2	108.6164	0.238	64	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CHS)(CNO)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CHS)(CNO)	H(CC[6a]CH)	108.7158	0.449	14	108.7158	0.202	14	108.6164	0.238	64	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(CC[6a]C)(NHH)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(CC[6a]C)(NHH)	H(CC[6a]CH)	108.7225	0.012	2	108.7225	0.000	2	109.0717	0.075	6	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(C[6a]C[6a]N[6a])(CCN)(H)2	C(CC[6a]HH)(CCH)(NHH)	H(CC[6a]CH)	C(C[6a]C[6a]N[6a])(CCN)(H)2	C(CC[6a]HH)(CCH)(NHH)	H(CC[6a]CH)	109.2000	0.030	2	109.2000	0.001	2	109.0717	0.075	6	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(C[6a]C[6a]N[6a])(CCN)(H)2	C(CC[6a]HH)(CC[6a]C)(NHH)	H(CC[6a]CH)	C(C[6a]C[6a]N[6a])(CCN)(H)2	C(CC[6a]HH)(CC[6a]C)(NHH)	H(CC[6a]CH)	109.2925	0.009	2	109.2925	0.000	2	109.0717	0.075	6	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(NC[6a]H)(CCH)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(NC[6a]H)(CCH)	H(CC[6a]CH)	108.7803	0.450	6	108.7803	0.202	6	108.6534	0.080	18	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(NCoC)(CCH)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(NCoC)(CCH)	H(CC[6a]CH)	108.5985	0.195	4	108.5985	0.038	4	108.6534	0.080	18	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(NNiC)(CCH)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(NNiC)(CCH)	H(CC[6a]CH)	108.6345	0.063	4	108.6345	0.004	4	108.6534	0.080	18	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(NSnO)(COO)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(NSnO)(COO)	H(CC[6a]CH)	108.5370	0.132	4	108.5370	0.017	4	108.6534	0.080	18	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:N-3:	C-4:	C(C[6a]C[6a]2)(CNN)(H)2	C(CC[6a]HH)(NC[6]Mg)(NC[6]H)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNN)(H)2	C(CC[6a]HH)(NC[6]Mg)(NC[6]H)	H(CC[6a]CH)	108.9905	0.025	2	108.9905	0.001	2	108.9905	0.001	2	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(NC[6a]C)(CCC)(H)2	C(CHHN)(CCH)2	H(CCHN)	C(NC[6a]C)(CCC)(H)2	C(CHHN)(CCH)2	H(CCHN)	108.5075	0.028	4	108.5075	0.001	4	108.7400	0.197	13	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(NC[6a]C)(CCC)(H)2	C(CHHN)(CHH)(COO)	H(CCHN)	C(NC[6a]C)(CCC)(H)2	C(CHHN)(CHH)(COO)	H(CCHN)	108.6055	0.053	4	108.6055	0.003	4	108.7400	0.197	13	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(NC[6a]P)(CCC)(H)2	C(CHHN)(CHH)(COO)	H(CCHN)	C(NC[6a]P)(CCC)(H)2	C(CHHN)(CHH)(COO)	H(CCHN)	108.5055	0.006	2	108.5055	0.000	2	108.7400	0.197	13	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(NC[6a]S)(CCC)(H)2	C(CHHN)(CCC)(CCH)	H(CCHN)	C(NC[6a]S)(CCC)(H)2	C(CHHN)(CCC)(CCH)	H(CCHN)	108.7000	0.000	1	108.7000	0.000	1	108.7400	0.197	13	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(NC[6a]S)(CCC)(H)2	C(CHHN)(CHH)(COO)	H(CCHN)	C(NC[6a]S)(CCC)(H)2	C(CHHN)(CHH)(COO)	H(CCHN)	109.7285	0.037	2	109.7285	0.001	2	108.7400	0.197	13	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	N-3:C-3:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(NC[6a]S)(CCN)(H)2	C(CHHN)(CHH)(NCC)	H(CCHN)	C(NC[6a]S)(CCN)(H)2	C(CHHN)(CHH)(NCC)	H(CCHN)	109.4860	0.013	2	109.4860	0.000	2	109.4860	0.000	2	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	N-3:C-3:H-1:H-1:	C-4:N-3:N-3:	C-4:	C(NC[5a]H)(CNN)(H)2	C(CHHN)(NOO)2	H(CCHN)	C(NC[5a]H)(CNN)(H)2	C(CHHN)(NOO)2	H(CCHN)	108.7560	0.148	4	108.7560	0.022	4	108.7560	0.022	4	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(N[5]C[5]2)(CCC)(H)2	C(CN[5]HH)(CC[6a]H)(CCO)	H(CN[5]CH)	C(N[5]C[5]2)(CCC)(H)2	C(CN[5]HH)(CC[6a]H)(CCO)	H(CN[5]CH)	108.2037	0.045	4	108.2037	0.002	4	108.7038	0.117	14	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(N[5]C[5]2)(CCC)(H)2	C(CN[5]HH)(CC[6a]H)(COO)	H(CN[5]CH)	C(N[5]C[5]2)(CCC)(H)2	C(CN[5]HH)(CC[6a]H)(COO)	H(CN[5]CH)	108.9038	0.110	10	108.9038	0.012	10	108.7038	0.117	14	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(N[5a]C[5a,6a]C[5a])(CCC)(H)2	C(CN[5a]HH)(CC[6a]H)(COO)	H(CN[5a]CH)	C(N[5a]C[5a,6a]C[5a])(CCC)(H)2	C(CN[5a]HH)(CC[6a]H)(COO)	H(CN[5a]CH)	109.1747	0.093	3	109.1747	0.009	3	109.2410	0.009	7	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(N[5a]C[5a]N[5a])(CCC)(H)2	C(CN[5a]HH)(CCC)(CCH)	H(CN[5a]CH)	C(N[5a]C[5a]N[5a])(CCC)(H)2	C(CN[5a]HH)(CCC)(CCH)	H(CN[5a]CH)	109.2908	0.061	4	109.2908	0.004	4	109.2410	0.009	7	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:3:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(N[5a]C[5a]N[5a])(CCN)(H)2	C(CN[5a]HH)(CCH)(NCC)	H(CN[5a]CH)	C(N[5a]C[5a]N[5a])(CCN)(H)2	C(CN[5a]HH)(CCH)(NCC)	H(CN[5a]CH)	108.6650	0.021	2	108.6650	0.000	2	108.6650	0.000	2	108.8423	2.867	268	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:4:	4:	C-3:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(CCO)(H)2	C(CCHH)(NAlC)(CH3)	H(CCCH)	C(CCN)(CCO)(H)2	C(CCHH)(NAlC)(CH3)	H(CCCH)	106.2155	0.030	2	106.2155	0.001	2	107.8212	1.554	16	108.5440	1.216	51	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:4:	4:	C-3:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(COO)(H)2	C(CCHH)(NNiO)(CH3)	H(CCCH)	C(CCN)(COO)(H)2	C(CCHH)(NNiO)(CH3)	H(CCCH)	106.3125	0.166	4	106.3125	0.028	4	107.8212	1.554	16	108.5440	1.216	51	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:4:	4:	C-3:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)(COO)(H)2	C(CCHH)(NReN)(CH3)	H(CCCH)	C(CCN)(COO)(H)2	C(CCHH)(NReN)(CH3)	H(CCCH)	108.7183	0.171	3	108.7183	0.029	3	107.8212	1.554	16	108.5440	1.216	51	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:4:	4:	C-3:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCN)2(H)2	C(CCHH)(NNiN)(CH3)	H(CCCH)	C(CCN)2(H)2	C(CCHH)(NNiN)(CH3)	H(CCCH)	108.6325	0.261	4	108.6325	0.068	4	107.8212	1.554	16	108.5440	1.216	51	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:4:	4:	C-3:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CC[5a]N)(CCN)(H)2	C(CCHH)(NNiN)(CF3)	H(CCCH)	C(CC[5a]N)(CCN)(H)2	C(CCHH)(NNiN)(CF3)	H(CCCH)	108.9243	0.035	3	108.9243	0.001	3	107.8212	1.554	16	108.5440	1.216	51	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:4:	4:	C-3:C-3:H-1:H-1:	S-4:C-3:C-4:	C-4:	C(CCS)(CNO)(H)2	C(SC[6a]OO)(CC[6a]C)(CCHH)	H(CCCH)	C(CCS)(CNO)(H)2	C(SC[6a]OO)(CC[6a]C)(CCHH)	H(CCCH)	108.7157	0.065	6	108.7157	0.004	6	108.7157	0.004	6	108.5440	1.216	51	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:4:	4:	C[5]-3:C-3:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(C[5]C[5]2)(CCC)(H)2	C(CC[5]HH)(CC[5a]H)(CH3)	H(CC[5]CH)	C(C[5]C[5]2)(CCC)(H)2	C(CC[5]HH)(CC[5a]H)(CH3)	H(CC[5]CH)	109.6485	0.012	2	109.6485	0.000	2	109.6485	0.000	2	108.5440	1.216	51	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:4:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(NC[6a]Mg)(CHHN)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(NC[6a]Mg)(CHHN)	H(CC[6a]CH)	108.7250	0.276	6	108.7250	0.076	6	108.5797	1.101	15	108.5440	1.216	51	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:4:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(NPdO)(CH3)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(NPdO)(CH3)	H(CC[6a]CH)	108.4828	1.361	9	108.4828	1.853	9	108.5797	1.101	15	108.5440	1.216	51	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:4:	4:	N-3:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(NC[6a]Mg)(CCN)(H)2	C(CC[6a]HH)(NC[6a]Mg)(CHHN)	H(CCHN)	C(NC[6a]Mg)(CCN)(H)2	C(CC[6a]HH)(NC[6a]Mg)(CHHN)	H(CCHN)	108.5692	0.127	6	108.5692	0.016	6	108.5692	0.016	6	108.5440	1.216	51	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:4:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(N[5]C[5]N[5])(CCC)(H)2	C(CN[5]HH)(CRuC)(CH3)	H(CN[5]CH)	C(N[5]C[5]N[5])(CCC)(H)2	C(CN[5]HH)(CRuC)(CH3)	H(CN[5]CH)	110.1385	0.095	4	110.1385	0.009	4	110.1385	0.009	4	108.5440	1.216	51	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:3:4:	4:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(N[6]C[6]2)(CCC)(H)2	C(CN[6]HH)(CBrH)(CH3)	H(CN[6]CH)	C(N[6]C[6]2)(CCC)(H)2	C(CN[6]HH)(CBrH)(CH3)	H(CN[6]CH)	109.1755	0.030	2	109.1755	0.001	2	109.1755	0.001	2	108.5440	1.216	51	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:C-3:Br-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(CNO)(Br)(H)	C(CBrCH)(CH3)(O)	H(CBrCC)	C(CCO)(CNO)(Br)(H)	C(CBrCH)(CH3)(O)	H(CBrCC)	108.9650	0.000	1	108.9650	0.000	1	108.9650	0.000	1	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:C-3:F-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(CNO)(F)(H)	C(CCFH)(CH3)(O)	H(CCCF)	C(CCO)(CNO)(F)(H)	C(CCFH)(CH3)(O)	H(CCCF)	108.1540	0.000	1	108.1540	0.000	1	108.1540	0.000	1	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CCC)(CCH)(H)2	C(CCHH)2(H)	H(CCCH)	C(CCC)(CCH)(H)2	C(CCHH)2(H)	H(CCCH)	109.5225	0.015	2	109.5225	0.000	2	108.7343	0.673	6	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CCH)(CCO)(H)2	C(CCHH)2(H)	H(CCCH)	C(CCH)(CCO)(H)2	C(CCHH)2(H)	H(CCCH)	107.7300	0.096	2	107.7300	0.009	2	108.7343	0.673	6	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CC[6a]C)(CCH)(H)2	C(CCHH)(CH3)(H)	H(CCCH)	C(CC[6a]C)(CCH)(H)2	C(CCHH)(CH3)(H)	H(CCCH)	108.9505	0.050	2	108.9505	0.003	2	108.7343	0.673	6	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCC)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CCC)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	109.3210	0.017	2	109.3210	0.000	2	108.2084	2.036	76	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCH)(CCO)(H)2	C(CCHH)(CC3)(O)	H(CCCH)	C(CCH)(CCO)(H)2	C(CCHH)(CC3)(O)	H(CCCH)	108.5030	1.520	4	108.5030	2.312	4	108.2084	2.036	76	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCH)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CCH)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	109.1539	0.516	9	109.1539	0.267	9	108.2084	2.036	76	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCH)(CCO)(H)2	C(CC[5,6]HH)(CCHH)(O)	H(CCCH)	C(CCH)(CCO)(H)2	C(CC[5,6]HH)(CCHH)(O)	H(CCCH)	108.5990	0.010	3	108.5990	0.000	3	108.2084	2.036	76	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCH)(CCO)(H)2	C(CC[5]HO)(CCHH)(O)	H(CCCH)	C(CCH)(CCO)(H)2	C(CC[5]HO)(CCHH)(O)	H(CCCH)	109.4560	0.004	2	109.4560	0.000	2	108.2084	2.036	76	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(CNO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CCO)(CNO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.4876	1.166	22	108.4876	1.361	22	108.2084	2.036	76	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(CNO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CCO)(CNO)(H)2	C(CCHH)2(O)	H(CCCH)	108.5880	0.004	2	108.5880	0.000	2	108.2084	2.036	76	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(COO)(H)2	C(CCHH)(CHHS)(O)	H(CCCH)	C(CCO)(COO)(H)2	C(CCHH)(CHHS)(O)	H(CCCH)	109.3700	0.089	4	109.3700	0.008	4	108.2084	2.036	76	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(COO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CCCH)	C(CCO)(COO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CCCH)	107.6515	0.029	2	107.6515	0.001	2	108.2084	2.036	76	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)2(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CCO)2(H)2	C(CCHH)(CH3)(O)	H(CCCH)	107.0198	1.589	23	107.0198	2.526	23	108.2084	2.036	76	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5]C)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC[5]C)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.2730	0.000	1	108.2730	0.000	1	108.2084	2.036	76	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CN[6]O)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CN[6]O)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.8390	1.918	2	108.8390	3.677	2	108.2084	2.036	76	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:C-3:H-1:H-1:	C-4:N-4:H-1:	C-4:	C(CCH)(CHN)(H)2	C(CCHH)(NC3)(H)	H(CCCH)	C(CCH)(CHN)(H)2	C(CCHH)(NC3)(H)	H(CCCH)	104.8962	10.876	2	104.8962	118.297	2	104.8962	118.297	2	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:C-3:H-1:H-1:	C[3]-4:C-4:O-1:	C-4:	C(CC[3]O)(CCC)(H)2	C(C[3]C[6a]C[3]2)(CCHH)(O)	H(CCCH)	C(CC[3]O)(CCC)(H)2	C(C[3]C[6a]C[3]2)(CCHH)(O)	H(CCCH)	108.2535	0.016	2	108.2535	0.000	2	108.2535	0.000	2	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CCH)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	H(CCCH)	C(CC[5]O)(CCH)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	H(CCCH)	109.3155	0.043	2	109.3155	0.002	2	109.3155	0.002	2	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:C-3:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(CCC)(H)2	C(C[6]C[6]2C)(CCHH)(O)	H(CCCH)	C(CC[6]O)(CCC)(H)2	C(C[6]C[6]2C)(CCHH)(O)	H(CCCH)	110.2165	0.022	2	110.2165	0.000	2	110.0915	0.021	4	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:C-3:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6a]C)(CC[6]O)(H)2	C(C[6]N[6]O[6]H)(CCHH)(O)	H(CCCH)	C(CC[6a]C)(CC[6]O)(H)2	C(C[6]N[6]O[6]H)(CCHH)(O)	H(CCCH)	109.9665	0.030	2	109.9665	0.001	2	110.0915	0.021	4	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:N-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CCH)(NCC)(H)2	C(CC[5]HH)(CHHN)(H)	H(CCHN)	C(CCH)(NCC)(H)2	C(CC[5]HH)(CHHN)(H)	H(CCHN)	110.5605	9.538	2	110.5605	90.977	2	110.5403	34.802	4	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:N-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CCH)(NHH)(H)2	C(CHHN)2(H)	H(CCHN)	C(CCH)(NHH)(H)2	C(CHHN)2(H)	H(CCHN)	110.5200	3.664	2	110.5200	13.427	2	110.5403	34.802	4	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:N-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(NCC)(H)2	C(CHHN)(CC3)(O)	H(CCHN)	C(CCO)(NCC)(H)2	C(CHHN)(CC3)(O)	H(CCHN)	108.5630	0.117	3	108.5630	0.014	3	108.5630	0.014	3	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-4:H-1:	C-4:	C(CHN)(NCC)(H)2	C(CHHN)(NCHH)(H)	H(CCHN)	C(CHN)(NCC)(H)2	C(CHHN)(NCHH)(H)	H(CCHN)	108.5845	6.083	2	108.5845	37.006	2	108.0108	18.730	4	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:N-3:H-1:H-1:	C-4:N-4:H-1:	C-4:	C(CHN)(NCH)(H)2	C(CHHN)(NCHH)(H)	H(CCHN)	C(CHN)(NCH)(H)2	C(CHHN)(NCHH)(H)	H(CCHN)	107.4370	4.227	2	107.4370	17.868	2	108.0108	18.730	4	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:N-3:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(NCH)(H)2	C(C[5]C[5,5]C[5]H)(CHHN)(O)	H(CCHN)	C(CC[5]O)(NCH)(H)2	C(C[5]C[5,5]C[5]H)(CHHN)(O)	H(CCHN)	109.3220	0.016	2	109.3220	0.000	2	109.2990	0.003	4	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:N-3:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(NCS)(H)2	C(C[5]C[5]2C)(CHHN)(O)	H(CCHN)	C(CC[5]O)(NCS)(H)2	C(C[5]C[5]2C)(CHHN)(O)	H(CCHN)	109.2760	0.078	2	109.2760	0.006	2	109.2990	0.003	4	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:N-3:H-1:H-1:	P-4:C-4:H-1:	C-4:	C(CHP)(NCH)(H)2	C(PC[6a]2Pt)(CHHN)(H)	H(CCHN)	C(CHP)(NCH)(H)2	C(PC[6a]2Pt)(CHHN)(H)	H(CCHN)	110.2035	0.019	2	110.2035	0.000	2	110.2035	0.000	2	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:S-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(SCC)(H)2	C(CHHS)(CH3)(O)	H(CCHS)	C(CCO)(SCC)(H)2	C(CHHS)(CH3)(O)	H(CCHS)	109.5280	0.278	4	109.5280	0.077	4	109.7130	0.129	6	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C-3:S-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)(SCC)(H)2	C(CPdHP)(CHHS)(O)	H(CCHS)	C(CCO)(SCC)(H)2	C(CPdHP)(CHHS)(O)	H(CCHS)	110.0830	0.040	2	110.0830	0.002	2	109.7130	0.129	6	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[5]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5]2)(CCO)(H)2	C(CC[5]HH)(CC[6]CH)(O)	H(CC[5]CH)	C(C[5]C[5]2)(CCO)(H)2	C(CC[5]HH)(CC[6]CH)(O)	H(CC[5]CH)	108.6145	0.040	2	108.6145	0.002	2	108.6145	0.002	2	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(C[5a]C[5a,6]N[5a])(CCH)(H)2	C(CC[5a]HH)(CH3)(H)	H(CC[5a]CH)	C(C[5a]C[5a,6]N[5a])(CCH)(H)2	C(CC[5a]HH)(CH3)(H)	H(CC[5a]CH)	108.2525	0.025	2	108.2525	0.001	2	108.2525	0.001	2	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5a]C[5a,6]C[5a])(CCO)(H)2	C(CC[5a]HH)(CH3)(O)	H(CC[5a]CH)	C(C[5a]C[5a,6]C[5a])(CCO)(H)2	C(CC[5a]HH)(CH3)(O)	H(CC[5a]CH)	108.7745	0.036	2	108.7745	0.001	2	108.8676	0.176	7	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5a]C[5a]N[5a])(CCO)(H)2	C(CC[5a]HH)(CCHH)(O)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCO)(H)2	C(CC[5a]HH)(CCHH)(O)	H(CC[5a]CH)	108.5980	0.014	2	108.5980	0.000	2	108.8676	0.176	7	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5a]C[5a]O[5a])(CCO)(H)2	C(CC[5a]HH)(CCCO)(O)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCO)(H)2	C(CC[5a]HH)(CCCO)(O)	H(CC[5a]CH)	108.4180	0.000	1	108.4180	0.000	1	108.8676	0.176	7	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5a]C[5a]O[5a])(CCO)(H)2	C(CC[5a]HH)(CH3)(O)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCO)(H)2	C(CC[5a]HH)(CH3)(O)	H(CC[5a]CH)	109.4550	0.031	2	109.4550	0.001	2	108.8676	0.176	7	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[5a]-3:C-3:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6]O)(H)2	C(C[6]C[6]2O)(CC[5a]HH)(O)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CC[6]O)(H)2	C(C[6]C[6]2O)(CC[5a]HH)(O)	H(CC[5a]CH)	109.3650	0.031	2	109.3650	0.001	2	109.3650	0.001	2	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[6]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6,6a]C[6])(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	C(C[6]C[6,6a]C[6])(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	108.8117	0.036	8	108.8117	0.001	8	108.7489	0.093	13	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[6]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6]2)(CCO)(H)2	C(CC[6]HH)(CCCH)(O)	H(CC[6]CH)	C(C[6]C[6]2)(CCO)(H)2	C(CC[6]HH)(CCCH)(O)	H(CC[6]CH)	109.1615	0.042	2	109.1615	0.002	2	108.7489	0.093	13	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[6]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6]2)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CC[6]CH)	C(C[6]C[6]2)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CC[6]CH)	107.9890	0.000	1	107.9890	0.000	1	108.7489	0.093	13	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[6]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6]2)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	C(C[6]C[6]2)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	108.4650	0.014	2	108.4650	0.000	2	108.7489	0.093	13	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[5a,6a]C[6a])(CCO)(H)2	C(CC[6a]HH)(CHHO)(O)	H(CC[6a]CH)	C(C[6a]C[5a,6a]C[6a])(CCO)(H)2	C(CC[6a]HH)(CHHO)(O)	H(CC[6a]CH)	108.9718	0.570	4	108.9718	0.325	4	108.9246	3.401	116	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[5a,6a]C[6a])(CCO)(H)2	C(CC[6a]HH)2(O)	H(CC[6a]CH)	C(C[6a]C[5a,6a]C[6a])(CCO)(H)2	C(CC[6a]HH)2(O)	H(CC[6a]CH)	108.4270	1.493	2	108.4270	2.230	2	108.9246	3.401	116	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]CO)(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]CO)(CC[6a]HH)(O)	H(CC[6a]CH)	109.1865	0.016	2	109.1865	0.000	2	108.9246	3.401	116	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]CoH)(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]CoH)(CC[6a]HH)(O)	H(CC[6a]CH)	108.3560	0.042	2	108.3560	0.002	2	108.9246	3.401	116	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CCCO)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CCCO)(O)	H(CC[6a]CH)	108.7445	0.049	2	108.7445	0.002	2	108.9246	3.401	116	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CCHH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CCHH)(O)	H(CC[6a]CH)	108.6797	0.428	24	108.6797	0.183	24	108.9246	3.401	116	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CCHO)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CCHO)(O)	H(CC[6a]CH)	109.3510	0.000	1	109.3510	0.000	1	108.9246	3.401	116	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CC[6a]3)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CC[6a]3)(O)	H(CC[6a]CH)	109.3670	0.000	1	109.3670	0.000	1	108.9246	3.401	116	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CH3)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CH3)(O)	H(CC[6a]CH)	108.4633	0.069	7	108.4633	0.005	7	108.9246	3.401	116	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CHHO)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)(CHHO)(O)	H(CC[6a]CH)	109.5457	0.041	4	109.5457	0.002	4	108.9246	3.401	116	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)2(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)2(O)	H(CC[6a]CH)	109.0370	2.389	67	109.0370	5.707	67	108.9246	3.401	116	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-4:H-1:	C-4:	C(C[6a]C[6a]2)(CHN)(H)2	C(CC[6a]HH)(NCdHH)(H)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CHN)(H)2	C(CC[6a]HH)(NCdHH)(H)	H(CC[6a]CH)	114.0570	1.160	2	114.0570	1.345	2	114.0570	1.345	2	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C[3]-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[3]O)(H)2	C(C[3]C[3]2H)(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[3]O)(H)2	C(C[3]C[3]2H)(CC[6a]HH)(O)	H(CC[6a]CH)	109.2037	0.106	3	109.2037	0.011	3	109.2037	0.011	3	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[5]O)(H)2	C(C[5]C[5,6]C[5]H)(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[5]O)(H)2	C(C[5]C[5,6]C[5]H)(CC[6a]HH)(O)	H(CC[6a]CH)	108.7520	0.011	2	108.7520	0.000	2	108.1971	1.719	8	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[5]O)(H)2	C(C[5]C[5]2Re)(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[5]O)(H)2	C(C[5]C[5]2Re)(CC[6a]HH)(O)	H(CC[6a]CH)	108.3270	0.007	2	108.3270	0.000	2	108.1971	1.719	8	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[5]O)(H)2	C(C[5]C[5]2Tc)(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[5]O)(H)2	C(C[5]C[5]2Tc)(CC[6a]HH)(O)	H(CC[6a]CH)	106.7670	2.486	2	106.7670	6.181	2	108.1971	1.719	8	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[5]O)(H)2	C(C[5]C[6a]C[5]2)(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[5]O)(H)2	C(C[5]C[6a]C[5]2)(CC[6a]HH)(O)	H(CC[6a]CH)	108.9425	0.019	2	108.9425	0.000	2	108.1971	1.719	8	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6]O)(H)2	C(C[6]C[6]2H)(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6]O)(H)2	C(C[6]C[6]2H)(CC[6a]HH)(O)	H(CC[6a]CH)	108.8375	0.015	2	108.8375	0.000	2	107.5182	3.669	4	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	C[6a]-3:C-3:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6]O)(H)2	C(C[6]S[6]2H)(CC[6a]HH)(O)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6]O)(H)2	C(C[6]S[6]2H)(CC[6a]HH)(O)	H(CC[6a]CH)	106.1990	2.011	2	106.1990	4.044	2	107.5182	3.669	4	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(NCuC)(CCH)(H)2	C(CHHN)2(H)	H(CCHN)	C(NCuC)(CCH)(H)2	C(CHHN)2(H)	H(CCHN)	112.9780	5.466	2	112.9780	29.876	2	110.5138	6.028	9	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(NFeC)(CCH)(H)2	C(CHHN)2(H)	H(CCHN)	C(NFeC)(CCH)(H)2	C(CHHN)2(H)	H(CCHN)	109.4390	0.040	2	109.4390	0.002	2	110.5138	6.028	9	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(NMgC)(CCH)(H)2	C(CHHN)2(H)	H(CCHN)	C(NMgC)(CCH)(H)2	C(CHHN)2(H)	H(CCHN)	109.8800	0.552	2	109.8800	0.304	2	110.5138	6.028	9	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(NRhC)(CCH)(H)2	C(CHHN)2(H)	H(CCHN)	C(NRhC)(CCH)(H)2	C(CHHN)2(H)	H(CCHN)	110.0100	1.006	3	110.0100	1.011	3	110.5138	6.028	9	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	N-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(NC[6a]C)(CCO)(H)2	C(CCHO)(CHHN)(O)	H(CCHN)	C(NC[6a]C)(CCO)(H)2	C(CCHO)(CHHN)(O)	H(CCHN)	108.5840	0.017	3	108.5840	0.000	3	108.5840	0.000	3	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(N[5]C[5,5a]C[5])(CCH)(H)2	C(CN[5]HH)(CCHH)(H)	H(CN[5]CH)	C(N[5]C[5,5a]C[5])(CCH)(H)2	C(CN[5]HH)(CCHH)(H)	H(CN[5]CH)	108.9790	0.000	1	108.9790	0.000	1	108.9790	0.000	1	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(N[5]C[5]2)(CCO)(H)2	C(CN[5]HH)(CC3)(O)	H(CN[5]CH)	C(N[5]C[5]2)(CCO)(H)2	C(CN[5]HH)(CC3)(O)	H(CN[5]CH)	109.1660	0.110	2	109.1660	0.012	2	109.0955	0.200	6	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(N[5]C[5]2)(CCO)(H)2	C(CN[5]HH)(CH3)(O)	H(CN[5]CH)	C(N[5]C[5]2)(CCO)(H)2	C(CN[5]HH)(CH3)(O)	H(CN[5]CH)	109.1130	0.981	2	109.1130	0.963	2	109.0955	0.200	6	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(N[5]C[5]S[5])(CCO)(H)2	C(CN[5]HH)(CH3)(O)	H(CN[5]CH)	C(N[5]C[5]S[5])(CCO)(H)2	C(CN[5]HH)(CH3)(O)	H(CN[5]CH)	109.0075	0.011	2	109.0075	0.000	2	109.0955	0.200	6	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	N[5]-3:C-3:H-1:H-1:	C[4]-4:C-4:O-1:	C-4:	C(N[5]C[5]2)(CC[4]O)(H)2	C(C[4]C[4]2H)(CN[5]HH)(O)	H(CN[5]CH)	C(N[5]C[5]2)(CC[4]O)(H)2	C(C[4]C[4]2H)(CN[5]HH)(O)	H(CN[5]CH)	108.9415	0.019	2	108.9415	0.000	2	108.9415	0.000	2	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(N[5a]C[5a]2)(CCH)(H)2	C(CN[5a]HH)(CCHH)(H)	H(CN[5a]CH)	C(N[5a]C[5a]2)(CCH)(H)2	C(CN[5a]HH)(CCHH)(H)	H(CN[5a]CH)	111.8210	0.163	2	111.8210	0.026	2	111.8210	0.026	2	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(N[5a]C[5a,6a]N[5a])(CCO)(H)2	C(CC[6a]HO)(CN[5a]HH)(O)	H(CN[5a]CH)	C(N[5a]C[5a,6a]N[5a])(CCO)(H)2	C(CC[6a]HO)(CN[5a]HH)(O)	H(CN[5a]CH)	108.8860	0.059	2	108.8860	0.004	2	109.0798	0.033	12	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(N[5a]C[5a]2)(CCO)(H)2	C(CN[5a]HH)(CH3)(O)	H(CN[5a]CH)	C(N[5a]C[5a]2)(CCO)(H)2	C(CN[5a]HH)(CH3)(O)	H(CN[5a]CH)	109.2153	0.092	7	109.2153	0.008	7	109.0798	0.033	12	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(N[5a]C[5a]N[5a])(CCO)(H)2	C(CN[5a]HH)(CH3)(O)	H(CN[5a]CH)	C(N[5a]C[5a]N[5a])(CCO)(H)2	C(CN[5a]HH)(CH3)(O)	H(CN[5a]CH)	108.8930	0.036	3	108.8930	0.001	3	109.0798	0.033	12	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(N[6]C[6]2)(CCH)(H)2	C(CN[6]HH)(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2)(CCH)(H)2	C(CN[6]HH)(CCHH)(H)	H(CN[6]CH)	109.2430	0.089	2	109.2430	0.008	2	109.0545	0.052	4	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(N[6]C[6]2)(CCH)(H)2	C(CN[6]HH)(CH3)(H)	H(CN[6]CH)	C(N[6]C[6]2)(CCH)(H)2	C(CN[6]HH)(CH3)(H)	H(CN[6]CH)	108.8660	0.081	2	108.8660	0.006	2	109.0545	0.052	4	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(N[6]C[6]2)(CCO)(H)2	C(CN[6]HH)(CH3)(O)	H(CN[6]CH)	C(N[6]C[6]2)(CCO)(H)2	C(CN[6]HH)(CH3)(O)	H(CN[6]CH)	109.4095	0.036	2	109.4095	0.001	2	109.0487	0.174	4	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	N[6]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(N[6]C[6]S[6])(CCO)(H)2	C(CN[6]HH)(CH3)(O)	H(CN[6]CH)	C(N[6]C[6]S[6])(CCO)(H)2	C(CN[6]HH)(CH3)(O)	H(CN[6]CH)	108.6880	0.006	2	108.6880	0.000	2	109.0487	0.174	4	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	N[6]-3:C-3:H-1:H-1:	C[3x6]-4:C-4:O-1:	C-4:	C(N[6]C[6]2)(CC[3x6]O)(H)2	C(C[3x6]C[6,6]3)(CN[6]HH)(O)	H(CN[6]CH)	C(N[6]C[6]2)(CC[3x6]O)(H)2	C(C[3x6]C[6,6]3)(CN[6]HH)(O)	H(CN[6]CH)	109.3838	0.418	6	109.3838	0.175	6	109.3838	0.175	6	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	N[6]-3:C-3:H-1:H-1:	C[4]-4:C-4:O-1:	C-4:	C(N[6]C[6]2)(CC[4]O)(H)2	C(C[4]C[4]2H)(CN[6]HH)(O)	H(CN[6]CH)	C(N[6]C[6]2)(CC[4]O)(H)2	C(C[4]C[4]2H)(CN[6]HH)(O)	H(CN[6]CH)	109.1055	0.020	4	109.1055	0.000	4	109.1055	0.000	4	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(N[6a]C[6a]2)(CCO)(H)2	C(CN[6a]HH)(CC[6]HH)(O)	H(CN[6a]CH)	C(N[6a]C[6a]2)(CCO)(H)2	C(CN[6a]HH)(CC[6]HH)(O)	H(CN[6a]CH)	108.6470	0.044	2	108.6470	0.002	2	109.1030	0.199	5	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	N[6a]-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(N[6a]C[6a]2)(CCO)(H)2	C(CN[6a]HH)2(O)	H(CN[6a]CH)	C(N[6a]C[6a]2)(CCO)(H)2	C(CN[6a]HH)2(O)	H(CN[6a]CH)	109.4070	0.224	3	109.4070	0.050	3	109.1030	0.199	5	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	O-3:C-3:H-1:H-1:	N-4:C-4:H-1:	C-4:	C(OCaC)(CHN)(H)2	C(NCaCC)(CHHO)(H)	H(CCHO)	C(OCaC)(CHN)(H)2	C(NCaCC)(CHHO)(H)	H(CCHO)	110.3010	0.245	2	110.3010	0.060	2	111.7278	11.201	6	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	O-3:C-3:H-1:H-1:	N-4:C-4:H-1:	C-4:	C(OCuH)(CHN)(H)2	C(NCuCC)(CHHO)(H)	H(CCHO)	C(OCuH)(CHN)(H)2	C(NCuCC)(CHHO)(H)	H(CCHO)	110.8555	1.252	2	110.8555	1.568	2	111.7278	11.201	6	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	O-3:C-3:H-1:H-1:	N-4:C-4:H-1:	C-4:	C(OSrC)(CHN)(H)2	C(NSrCC)(CHHO)(H)	H(CCHO)	C(OSrC)(CHN)(H)2	C(NSrCC)(CHHO)(H)	H(CCHO)	114.0270	6.182	2	114.0270	38.211	2	111.7278	11.201	6	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	S-3:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(SC[5]Cu)(CCH)(H)2	C(CHHS)2(H)	H(CCHS)	C(SC[5]Cu)(CCH)(H)2	C(CHHS)2(H)	H(CCHS)	110.0815	2.005	2	110.0815	4.019	2	108.9022	7.868	4	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	S-3:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(SCuC)(CCH)(H)2	C(CHHS)2(H)	H(CCHS)	C(SCuC)(CCH)(H)2	C(CHHS)2(H)	H(CCHS)	107.7230	3.745	2	107.7230	14.024	2	108.9022	7.868	4	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	S-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(SFe2)(CCO)(H)2	C(CHHS)2(O)	H(CCHS)	C(SFe2)(CCO)(H)2	C(CHHS)2(O)	H(CCHS)	109.2726	0.187	8	109.2726	0.035	8	109.2726	0.035	8	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	S-3:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(SC[6a]O)(CC[5]O)(H)2	C(C[5]C[5]N[5]H)(CHHS)(O)	H(CCHS)	C(SC[6a]O)(CC[5]O)(H)2	C(C[5]C[5]N[5]H)(CHHS)(O)	H(CCHS)	109.5845	0.738	2	109.5845	0.544	2	109.5845	0.544	2	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	S-3:C-3:H-1:H-1:	N-4:C-4:H-1:	C-4:	C(SReC)(CHN)(H)2	C(NReHH)(CHHS)(H)	H(CCHS)	C(SReC)(CHN)(H)2	C(NReHH)(CHHS)(H)	H(CCHS)	113.0925	6.496	2	113.0925	42.200	2	113.0925	42.200	2	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:1:	4:	Se-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(SeCC)(CCO)(H)2	C(CSeHH)(CH3)(O)	H(CSeCH)	C(SeCC)(CCO)(H)2	C(CSeHH)(CH3)(O)	H(CSeCH)	110.1557	0.139	4	110.1557	0.019	4	110.1557	0.019	4	108.9459	3.697	360	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:C-2:	C-4:	C(CCC)(CCH)(H)2	C(CCCH)(CCHH)(CRu)	H(CCCH)	C(CCC)(CCH)(H)2	C(CCCH)(CCHH)(CRu)	H(CCCH)	108.3495	0.036	2	108.3495	0.001	2	108.3495	0.001	2	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCH)(CCN)(H)2	C(CCHH)(CF3)(NN)	H(CCCH)	C(CCH)(CCN)(H)2	C(CCHH)(CF3)(NN)	H(CCCH)	109.1000	0.054	2	109.1000	0.003	2	108.8201	0.726	28	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(CNO)(H)2	C(CCHH)(CH3)(NN)	H(CCCH)	C(CCN)(CNO)(H)2	C(CCHH)(CH3)(NN)	H(CCCH)	106.8690	0.037	2	106.8690	0.001	2	108.8201	0.726	28	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(COO)(H)2	C(CCHH)(CH3)(NN)	H(CCCH)	C(CCN)(COO)(H)2	C(CCHH)(CH3)(NN)	H(CCCH)	109.0406	0.141	12	109.0406	0.020	12	108.8201	0.726	28	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)2(H)2	C(CCHH)(CH3)(NN)	H(CCCH)	C(CCN)2(H)2	C(CCHH)(CH3)(NN)	H(CCCH)	108.8722	1.174	8	108.8722	1.378	8	108.8201	0.726	28	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)2(H)2	C(CCHH)(CH3)(NO)	H(CCCH)	C(CCN)2(H)2	C(CCHH)(CH3)(NO)	H(CCCH)	109.4155	0.486	2	109.4155	0.236	2	108.8201	0.726	28	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CC[6a]O)(CCN)(H)2	C(CCHH)(CF3)(NN)	H(CCCH)	C(CC[6a]O)(CCN)(H)2	C(CCHH)(CF3)(NN)	H(CCCH)	108.3650	0.047	2	108.3650	0.002	2	108.8201	0.726	28	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCN)(CCO)(H)2	C(CCHH)(CH3)(OAl)	H(CCCH)	C(CCN)(CCO)(H)2	C(CCHH)(CH3)(OAl)	H(CCCH)	106.1305	0.019	2	106.1305	0.000	2	106.7433	0.124	15	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCN)(CCO)(H)2	C(CRhHH)(CCHH)(OGe)	H(CCCH)	C(CCN)(CCO)(H)2	C(CRhHH)(CCHH)(OGe)	H(CCCH)	106.0140	0.000	1	106.0140	0.000	1	106.7433	0.124	15	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCO)2(H)2	C(CCHH)(CF3)(OCo)	H(CCCH)	C(CCO)2(H)2	C(CCHH)(CF3)(OCo)	H(CCCH)	106.9062	0.110	12	106.9062	0.012	12	106.7433	0.124	15	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	C-3:N-3:H-1:H-1:	C-4:C-4:C-2:	C-4:	C(CCC)(NSS)(H)2	C(CHHN)(CH3)(CC)	H(CCHN)	C(CCC)(NSS)(H)2	C(CHHN)(CH3)(CC)	H(CCHN)	109.0460	0.000	1	109.0460	0.000	1	109.0460	0.000	1	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	C-3:N-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(NCC)(H)2	C(CHHN)(CH3)(NN)	H(CCHN)	C(CCN)(NCC)(H)2	C(CHHN)(CH3)(NN)	H(CCHN)	108.6617	0.139	8	108.6617	0.019	8	108.8235	0.131	10	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	C-3:N-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCN)(NCC)(H)2	C(CHHN)(CH3)(NO)	H(CCHN)	C(CCN)(NCC)(H)2	C(CHHN)(CH3)(NO)	H(CCHN)	109.4705	0.011	2	109.4705	0.000	2	108.8235	0.131	10	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	C-3:N-3:H-1:H-1:	C-4:Si-4:C-2:	C-4:	C(CSiC)(NCS)(H)2	C(CHHN)(SiC3)(CC)	H(CCHN)	C(CSiC)(NCS)(H)2	C(CHHN)(SiC3)(CC)	H(CCHN)	108.8067	0.168	4	108.8067	0.028	4	108.8067	0.028	4	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	C-3:O-3:H-1:H-1:	C[5]-4:C-4:O-2:	C-4:	C(CC[5]O)(OCaH)(H)2	C(C[5]C[5,6]C[5]O)(CHHO)(OCa)	H(CCHO)	C(CC[5]O)(OCaH)(H)2	C(C[5]C[5,6]C[5]O)(CHHO)(OCa)	H(CCHO)	110.3445	0.053	2	110.3445	0.003	2	110.3445	0.003	2	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(CCHH)(NN)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(CCHH)(NN)	H(CC[6a]CH)	109.0355	0.006	2	109.0355	0.000	2	109.4490	0.604	18	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(CH3)(NN)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(CH3)(NN)	H(CC[6a]CH)	110.1607	0.883	6	110.1607	0.780	6	109.4490	0.604	18	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(CH3)(NO)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(CH3)(NO)	H(CC[6a]CH)	109.1088	0.588	6	109.1088	0.345	6	109.4490	0.604	18	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)2(NN)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)2(NN)	H(CC[6a]CH)	109.0985	0.157	4	109.0985	0.025	4	109.4490	0.604	18	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:Si-4:C-2:	C-4:	C(C[6a]C[6a]2)(CSiC)(H)2	C(CC[6a]HH)(SiC3)(CN)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CSiC)(H)2	C(CC[6a]HH)(SiC3)(CN)	H(CC[6a]CH)	108.5585	0.067	2	108.5585	0.005	2	108.5585	0.005	2	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(N[5]C[5]2)(CCN)(H)2	C(CN[5]HH)(CC3)(NC)	H(CN[5]CH)	C(N[5]C[5]2)(CCN)(H)2	C(CN[5]HH)(CC3)(NC)	H(CN[5]CH)	108.5430	0.007	2	108.5430	0.000	2	108.5430	0.000	2	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	N[5]-3:C-3:H-1:H-1:	C[4]-4:C-4:N-2:	C-4:	C(N[5]C[5]2)(CC[4]N)(H)2	C(C[4]C[4]2H)(CN[5]HH)(NN)	H(CN[5]CH)	C(N[5]C[5]2)(CC[4]N)(H)2	C(C[4]C[4]2H)(CN[5]HH)(NN)	H(CN[5]CH)	108.6770	0.000	1	108.6770	0.000	1	108.7740	0.007	3	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	N[5]-3:C-3:H-1:H-1:	C[4]-4:C-4:N-2:	C-4:	C(N[5]C[5]2)(CC[4]N)(H)2	C(C[4]C[4]2H)(CN[5]HH)(NO)	H(CN[5]CH)	C(N[5]C[5]2)(CC[4]N)(H)2	C(C[4]C[4]2H)(CN[5]HH)(NO)	H(CN[5]CH)	108.8225	0.021	2	108.8225	0.000	2	108.7740	0.007	3	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(N[5a]C[5a]2)(CCN)(H)2	C(CN[5a]HH)(CH3)(NN)	H(CN[5a]CH)	C(N[5a]C[5a]2)(CCN)(H)2	C(CN[5a]HH)(CH3)(NN)	H(CN[5a]CH)	108.7130	0.059	3	108.7130	0.003	3	109.2176	2.188	9	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(N[5a]C[5a]2)(CCN)(H)2	C(CN[5a]HH)(CN[6]HH)(NN)	H(CN[5a]CH)	C(N[5a]C[5a]2)(CCN)(H)2	C(CN[5a]HH)(CN[6]HH)(NN)	H(CN[5a]CH)	109.4698	1.808	6	109.4698	3.270	6	109.2176	2.188	9	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	N[6]-3:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(N[6]C[6]2)(CCN)(H)2	C(CN[5a]HH)(CN[6]HH)(NN)	H(CN[6]CH)	C(N[6]C[6]2)(CCN)(H)2	C(CN[5a]HH)(CN[6]HH)(NN)	H(CN[6]CH)	109.1182	1.313	6	109.1182	1.724	6	109.1182	1.724	6	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	N[6]-3:C-3:H-1:H-1:	C[4]-4:C-4:N-2:	C-4:	C(N[6]C[6]2)(CC[4]N)(H)2	C(C[4]C[4]2H)(CN[6]HH)(NO)	H(CN[6]CH)	C(N[6]C[6]2)(CC[4]N)(H)2	C(C[4]C[4]2H)(CN[6]HH)(NO)	H(CN[6]CH)	109.5185	0.026	2	109.5185	0.001	2	109.5185	0.001	2	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:2:	4:	S-3:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(SPt2)(CCN)(H)2	C(CHHS)2(NN)	H(CCHS)	C(SPt2)(CCN)(H)2	C(CHHS)2(NN)	H(CCHS)	108.2097	0.524	4	108.2097	0.275	4	108.2097	0.275	4	108.6867	1.305	108	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	B[5a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(B[5a]N[5a]2)(CCC)(H)2	C(CB[5a]HH)(CH3)(CCC)	H(CB[5a]CH)	C(B[5a]N[5a]2)(CCC)(H)2	C(CB[5a]HH)(CH3)(CCC)	H(CB[5a]CH)	109.9610	3.151	2	109.9610	9.928	2	109.9610	9.928	2	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:C-3:F-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6a]O)(CCC)(F)(H)	C(CCFH)(CH3)(CHH)	H(CCCF)	C(CC[6a]O)(CCC)(F)(H)	C(CCFH)(CH3)(CHH)	H(CCCF)	109.6050	0.156	2	109.6050	0.024	2	109.6050	0.024	2	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(CCH)(H)2	C(CCHH)(CH3)(CCC)	H(CCCH)	C(CCC)(CCH)(H)2	C(CCHH)(CH3)(CCC)	H(CCCH)	109.4975	0.009	2	109.4975	0.000	2	109.1703	1.185	44	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(CCH)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	C(CCC)(CCH)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	107.9605	2.275	2	107.9605	5.175	2	109.1703	1.185	44	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(CCH)(H)2	C(CCHH)(CHHP)(CIrC)	H(CCCH)	C(CCC)(CCH)(H)2	C(CCHH)(CHHP)(CIrC)	H(CCCH)	110.4680	0.023	2	110.4680	0.001	2	109.1703	1.185	44	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(CCH)(H)2	C(CCHH)2(CCH)	H(CCCH)	C(CCC)(CCH)(H)2	C(CCHH)2(CCH)	H(CCCH)	109.2730	0.000	1	109.2730	0.000	1	109.1703	1.185	44	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(COO)(H)2	C(CCHH)(CH3)(CHH)	H(CCCH)	C(CCC)(COO)(H)2	C(CCHH)(CH3)(CHH)	H(CCCH)	108.0721	0.165	8	108.0721	0.027	8	109.1703	1.185	44	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)2(H)2	C(CCCH)(CCHH)(CCH)	H(CCCH)	C(CCC)2(H)2	C(CCCH)(CCHH)(CCH)	H(CCCH)	111.3265	0.035	2	111.3265	0.001	2	109.1703	1.185	44	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)2(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	C(CCC)2(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	110.4490	0.191	4	110.4490	0.037	4	109.1703	1.185	44	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)2(H)2	C(CCHH)2(CCC)	H(CCCH)	C(CCC)2(H)2	C(CCHH)2(CCC)	H(CCCH)	108.7560	0.008	2	108.7560	0.000	2	109.1703	1.185	44	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)2(H)2	C(CCHH)2(CCH)	H(CCCH)	C(CCC)2(H)2	C(CCHH)2(CCH)	H(CCCH)	111.3430	0.008	2	111.3430	0.000	2	109.1703	1.185	44	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[3]O)(CCC)(H)2	C(CCHH)(CH3)(CHH)	H(CCCH)	C(CC[3]O)(CCC)(H)2	C(CCHH)(CH3)(CHH)	H(CCCH)	108.3210	0.035	2	108.3210	0.001	2	109.1703	1.185	44	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6a]C)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	C(CC[6a]C)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	108.5335	0.036	2	108.5335	0.001	2	109.1703	1.185	44	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6a]N)(CCC)(H)2	C(CCHH)(CH3)(CCC)	H(CCCH)	C(CC[6a]N)(CCC)(H)2	C(CCHH)(CH3)(CCC)	H(CCCH)	108.9010	0.016	2	108.9010	0.000	2	109.1703	1.185	44	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6a]O)(CCC)(H)2	C(CCHH)(CH3)(CHN)	H(CCCH)	C(CC[6a]O)(CCC)(H)2	C(CCHH)(CH3)(CHN)	H(CCCH)	108.7550	0.027	3	108.7550	0.001	3	109.1703	1.185	44	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CHfN)(CCC)(H)2	C(CCHH)(CH3)(CCC)	H(CCCH)	C(CHfN)(CCC)(H)2	C(CCHH)(CH3)(CCC)	H(CCCH)	109.6455	0.016	2	109.6455	0.000	2	109.1703	1.185	44	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CZrN)(CCC)(H)2	C(CCHH)(CH3)(CCC)	H(CCCH)	C(CZrN)(CCC)(H)2	C(CCHH)(CH3)(CCC)	H(CCCH)	109.0096	0.120	8	109.0096	0.014	8	109.1703	1.185	44	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:C-3:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	H(CCCH)	C(CC[5]C)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	H(CCCH)	108.1515	0.023	2	108.1515	0.001	2	108.7677	0.230	6	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:C-3:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(COO)(H)2	C(C[5]C[5]2C)(CCHH)(CHH)	H(CCCH)	C(CC[5]C)(COO)(H)2	C(C[5]C[5]2C)(CCHH)(CHH)	H(CCCH)	109.1270	0.023	2	109.1270	0.001	2	108.7677	0.230	6	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:C-3:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[6a]O)(CC[5]C)(H)2	C(C[5]C[5]2W)(CCHH)(CCH)	H(CCCH)	C(CC[6a]O)(CC[5]C)(H)2	C(C[5]C[5]2W)(CCHH)(CCH)	H(CCCH)	109.0245	0.037	2	109.0245	0.001	2	108.7677	0.230	6	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:C-3:H-1:H-1:	N[6]-4:C-4:C-3:	C-4:	C(CN[6]C)(CCH)(H)2	C(N[6]C[6]2H)(CCHH)(CBH)	H(CCCH)	C(CN[6]C)(CCH)(H)2	C(N[6]C[6]2H)(CCHH)(CBH)	H(CCCH)	109.2924	0.136	8	109.2924	0.019	8	109.2924	0.019	8	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:C-3:H-1:H-1:	P-4:C-4:C-3:	C-4:	C(CCP)(COO)(H)2	C(PC[6a]3)(CCHH)(COO)	H(CCCH)	C(CCP)(COO)(H)2	C(PC[6a]3)(CCHH)(COO)	H(CCCH)	108.2835	0.012	2	108.2835	0.000	2	108.2835	0.000	2	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:C-3:H-1:H-1:	P[5]-4:C-4:C-3:	C-4:	C(CP[5]C)(COO)(H)2	C(P[5]N[5]2O)(CCHH)(CHH)	H(CCCH)	C(CP[5]C)(COO)(H)2	C(P[5]N[5]2O)(CCHH)(CHH)	H(CCCH)	108.4635	0.011	2	108.4635	0.000	2	108.4635	0.000	2	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:C-3:H-1:H-1:	Si-4:C-4:C-3:	C-4:	C(CN[5a]O)(CSiC)(H)2	C(SiC[6a]CC)(CCHH)(CCH)	H(CCCH)	C(CN[5a]O)(CSiC)(H)2	C(SiC[6a]CC)(CCHH)(CCH)	H(CCCH)	108.8230	0.004	2	108.8230	0.000	2	108.8230	0.000	2	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:N-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(NCC)(H)2	C(CHHN)2(CHH)	H(CCHN)	C(CCC)(NCC)(H)2	C(CHHN)2(CHH)	H(CCHN)	109.0120	0.303	6	109.0120	0.092	6	109.0935	0.228	12	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:N-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(NCS)(H)2	C(CCHH)(CHHN)(CHH)	H(CCHN)	C(CCC)(NCS)(H)2	C(CCHH)(CHHN)(CHH)	H(CCHN)	109.1750	0.628	6	109.1750	0.395	6	109.0935	0.228	12	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C-3:P-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(PCC)(H)2	C(CHHP)(CH3)(CCC)	H(CCHP)	C(CCC)(PCC)(H)2	C(CHHP)(CH3)(CCC)	H(CCHP)	111.6794	3.107	8	111.6794	9.651	8	111.6794	9.651	8	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C[5]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5,6]C[5])(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	C(C[5]C[5,6]C[5])(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	108.7340	0.033	2	108.7340	0.001	2	109.1068	0.186	4	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C[5]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5]2)(CCC)(H)2	C(CC[5]HH)(CH3)(CCC)	H(CC[5]CH)	C(C[5]C[5]2)(CCC)(H)2	C(CC[5]HH)(CH3)(CCC)	H(CC[5]CH)	109.4795	0.013	2	109.4795	0.000	2	109.1068	0.186	4	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C(CC[5a]HH)(CH3)(CCH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C(CC[5a]HH)(CH3)(CCH)	H(CC[5a]CH)	107.8278	0.079	4	107.8278	0.006	4	108.3141	0.312	8	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C[5a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5a]C[5a]O[5a])(CCC)(H)2	C(CC[5a]HH)(CH3)(CCH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCC)(H)2	C(CC[5a]HH)(CH3)(CCH)	H(CC[5a]CH)	108.8005	0.302	4	108.8005	0.091	4	108.3141	0.312	8	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C[6]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[6]C[6,6a]C[6])(CCC)(H)2	C(CC[6]HH)(CH3)(CCH)	H(CC[6]CH)	C(C[6]C[6,6a]C[6])(CCC)(H)2	C(CC[6]HH)(CH3)(CCH)	H(CC[6]CH)	108.3075	0.029	2	108.3075	0.001	2	108.6119	0.086	10	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C[6]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[6]C[6]2)(CCC)(H)2	C(CC[6]HH)(CH3)(CCH)	H(CC[6]CH)	C(C[6]C[6]2)(CCC)(H)2	C(CC[6]HH)(CH3)(CCH)	H(CC[6]CH)	108.6880	0.279	8	108.6880	0.078	8	108.6119	0.086	10	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CH3)(CCH)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CH3)(CCH)	H(CC[6a]CH)	108.9723	0.505	8	108.9723	0.255	8	109.0846	6.845	34	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CH3)(CHH)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CH3)(CHH)	H(CC[6a]CH)	108.4146	0.156	8	108.4146	0.024	8	109.0846	6.845	34	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CHHO)(CCH)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CHHO)(CCH)	H(CC[6a]CH)	108.2490	0.054	2	108.2490	0.003	2	109.0846	6.845	34	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)2(CHH)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)2(CHH)	H(CC[6a]CH)	109.5803	3.785	16	109.5803	14.327	16	109.0846	6.845	34	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	C[6a]-3:C-3:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6]C)(H)2	C(C[6]C[6]2H)(CC[6a]HH)(CC[6a]H)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C(C[6]C[6]2H)(CC[6a]HH)(CC[6a]H)	H(CC[6a]CH)	108.2870	0.020	2	108.2870	0.000	2	108.2870	0.000	2	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	In-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(InCC)(CCC)(H)2	C(CInHH)(CH3)(CHH)	H(CInCH)	C(InCC)(CCC)(H)2	C(CInHH)(CH3)(CHH)	H(CInCH)	111.6702	2.728	12	111.6702	7.440	12	111.6702	7.440	12	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	N-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(NC[5a]S)(CCC)(H)2	C(CHHN)(CH3)(CHH)	H(CCHN)	C(NC[5a]S)(CCC)(H)2	C(CHHN)(CH3)(CHH)	H(CCHN)	109.4215	0.021	2	109.4215	0.000	2	108.7823	0.258	21	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	N-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(NC[6a]2)(CCC)(H)2	C(CHHN)(CH3)(CCH)	H(CCHN)	C(NC[6a]2)(CCC)(H)2	C(CHHN)(CH3)(CCH)	H(CCHN)	108.7630	0.314	2	108.7630	0.099	2	108.7823	0.258	21	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	N-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(NC[6a]C)(CCC)(H)2	C(CHHN)2(CHO)	H(CCHN)	C(NC[6a]C)(CCC)(H)2	C(CHHN)2(CHO)	H(CCHN)	108.3474	0.215	7	108.3474	0.046	7	108.7823	0.258	21	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	N-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(NC[6a]S)(CCC)(H)2	C(CHHN)(CH3)(CCH)	H(CCHN)	C(NC[6a]S)(CCC)(H)2	C(CHHN)(CH3)(CCH)	H(CCHN)	109.5365	0.013	2	109.5365	0.000	2	108.7823	0.258	21	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	N-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(NC[6a]S)(CCC)(H)2	C(CHHN)(CHHO)(CHH)	H(CCHN)	C(NC[6a]S)(CCC)(H)2	C(CHHN)(CHHO)(CHH)	H(CCHN)	109.1286	0.050	5	109.1286	0.002	5	108.7823	0.258	21	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	N-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(NPdC)(CCC)(H)2	C(CHHN)(CH3)(CHH)	H(CCHN)	C(NPdC)(CCC)(H)2	C(CHHN)(CH3)(CHH)	H(CCHN)	108.3040	0.320	3	108.3040	0.102	3	108.7823	0.258	21	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	N-3:C-3:H-1:H-1:	C-4:C-4:N-3:	C-4:	C(NFeC)(CCN)(H)2	C(CC[6a]3)(CHHN)(NFeC)	H(CCHN)	C(NFeC)(CCN)(H)2	C(CC[6a]3)(CHHN)(NFeC)	H(CCHN)	109.0165	0.008	2	109.0165	0.000	2	109.0165	0.000	2	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(N[5]C[5,6a]O[5])(CCC)(H)2	C(CN[5]HH)(CCHH)(CHH)	H(CN[5]CH)	C(N[5]C[5,6a]O[5])(CCC)(H)2	C(CN[5]HH)(CCHH)(CHH)	H(CN[5]CH)	108.7230	0.000	1	108.7230	0.000	1	109.1904	1.000	9	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(N[5]C[5]2)(CCC)(H)2	C(CN[5]HH)(CH3)(CHH)	H(CN[5]CH)	C(N[5]C[5]2)(CCC)(H)2	C(CN[5]HH)(CH3)(CHH)	H(CN[5]CH)	108.7395	0.489	6	108.7395	0.239	6	109.1904	1.000	9	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	N[5]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(N[5]C[5]N[5])(CCC)(H)2	C(CN[5]HH)(CCHH)(CHH)	H(CN[5]CH)	C(N[5]C[5]N[5])(CCC)(H)2	C(CN[5]HH)(CCHH)(CHH)	H(CN[5]CH)	110.7770	0.577	2	110.7770	0.333	2	109.1904	1.000	9	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	N[5]-3:C-3:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(N[5]C[5,5,6]C[5])(CC[6]C)(H)2	C(C[6]C[6]2H)(CN[5]HH)(CCH)	H(CN[5]CH)	C(N[5]C[5,5,6]C[5])(CC[6]C)(H)2	C(C[6]C[6]2H)(CN[5]HH)(CCH)	H(CN[5]CH)	108.0265	0.006	2	108.0265	0.000	2	108.0265	0.000	2	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(N[5a]C[5a,6a]2)(CCC)(H)2	C(CN[5a]HH)2(CHH)	H(CN[5a]CH)	C(N[5a]C[5a,6a]2)(CCC)(H)2	C(CN[5a]HH)2(CHH)	H(CN[5a]CH)	108.7546	0.290	15	108.7546	0.084	15	108.8999	0.111	34	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(N[5a]C[5a,6a]C[5a])(CCC)(H)2	C(CN[5a]HH)2(CHH)	H(CN[5a]CH)	C(N[5a]C[5a,6a]C[5a])(CCC)(H)2	C(CN[5a]HH)2(CHH)	H(CN[5a]CH)	109.2166	0.188	8	109.2166	0.035	8	108.8999	0.111	34	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	N[5a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(N[5a]C[5a,6a]N[5a])(CCC)(H)2	C(CN[5a]HH)2(CHH)	H(CN[5a]CH)	C(N[5a]C[5a,6a]N[5a])(CCC)(H)2	C(CN[5a]HH)2(CHH)	H(CN[5a]CH)	108.8677	0.335	11	108.8677	0.112	11	108.8999	0.111	34	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	N[5a]-3:C-3:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(N[5a]C[5a]2)(CC[6]C)(H)2	C(C[6]C[6]2C)(CN[5a]HH)(CHH)	H(CN[5a]CH)	C(N[5a]C[5a]2)(CC[6]C)(H)2	C(C[6]C[6]2C)(CN[5a]HH)(CHH)	H(CN[5a]CH)	108.7820	0.004	2	108.7820	0.000	2	108.7820	0.000	2	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	N[6]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(N[6]C[6]2)(CCC)(H)2	C(CN[6]HH)(CH3)(CHH)	H(CN[6]CH)	C(N[6]C[6]2)(CCC)(H)2	C(CN[6]HH)(CH3)(CHH)	H(CN[6]CH)	108.9820	0.023	4	108.9820	0.001	4	108.9820	0.001	4	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	Se-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(SeMo2)(CCC)(H)2	C(CSeHH)(CH3)(CHH)	H(CSeCH)	C(SeMo2)(CCC)(H)2	C(CSeHH)(CH3)(CHH)	H(CSeCH)	109.5270	0.116	5	109.5270	0.013	5	109.4701	0.019	7	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:3:	4:	Se-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(SeMoW)(CCC)(H)2	C(CSeHH)(CH3)(CHH)	H(CSeCH)	C(SeMoW)(CCC)(H)2	C(CSeHH)(CH3)(CHH)	H(CSeCH)	109.3280	0.040	2	109.3280	0.002	2	109.4701	0.019	7	109.2110	2.568	239	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:4:	4:	C[5]-3:C-3:H-1:H-1:	C-4:S-4:S-4:	C-4:	C(C[5]C[5]2)(CSS)(H)2	C(CC[5]HH)(SCOO)2	H(CC[5]CH)	C(C[5]C[5]2)(CSS)(H)2	C(CC[5]HH)(SCOO)2	H(CC[5]CH)	108.6062	0.241	10	108.6062	0.058	10	108.6062	0.058	10	108.8258	0.404	50	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:4:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:C-4:	C-4:	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CCHN)(CH3)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)(CCHN)(CH3)	H(CC[6a]CH)	109.0350	0.031	2	109.0350	0.001	2	109.0350	0.001	2	108.8258	0.404	50	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:4:	4:	N[5]-3:C-3:H-1:H-1:	C-4:S-4:S-4:	C-4:	C(N[5]C[5]2)(CSS)(H)2	C(CN[5]HH)(SCOO)2	H(CN[5]CH)	C(N[5]C[5]2)(CSS)(H)2	C(CN[5]HH)(SCOO)2	H(CN[5]CH)	108.8654	0.118	7	108.8654	0.014	7	108.8872	0.016	8	108.8258	0.404	50	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:4:	4:	N[5]-3:C-3:H-1:H-1:	C-4:S-4:S-4:	C-4:	C(N[5]C[5]N[5])(CSS)(H)2	C(CN[5]HH)(SCOO)2	H(CN[5]CH)	C(N[5]C[5]N[5])(CSS)(H)2	C(CN[5]HH)(SCOO)2	H(CN[5]CH)	109.0400	0.000	1	109.0400	0.000	1	108.8872	0.016	8	108.8258	0.404	50	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:4:	4:	N[6]-3:C-3:H-1:H-1:	C-4:S-4:S-4:	C-4:	C(N[6]C[6,6a]C[6])(CSS)(H)2	C(CN[6]HH)(SCOO)2	H(CN[6]CH)	C(N[6]C[6,6a]C[6])(CSS)(H)2	C(CN[6]HH)(SCOO)2	H(CN[6]CH)	108.6105	0.013	2	108.6105	0.000	2	108.6908	0.053	28	108.8258	0.404	50	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:4:	4:	N[6]-3:C-3:H-1:H-1:	C-4:S-4:S-4:	C-4:	C(N[6]C[6]2)(CSS)(H)2	C(CN[6]HH)(SCOO)2	H(CN[6]CH)	C(N[6]C[6]2)(CSS)(H)2	C(CN[6]HH)(SCOO)2	H(CN[6]CH)	108.6970	0.238	26	108.6970	0.056	26	108.6908	0.053	28	108.8258	0.404	50	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:4:4:	4:	Se-3:C-3:H-1:H-1:	C-4:C-4:C-4:	C-4:	C(SeBiC)(CCC)(H)2	C(CSeHH)2(CH3)	H(CSeCH)	C(SeBiC)(CCC)(H)2	C(CSeHH)2(CH3)	H(CSeCH)	111.3590	1.943	2	111.3590	3.776	2	111.3590	3.776	2	108.8258	0.404	50	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:1:1:	4:5:3:	4:	C[6a]-3:C-3:H-1:H-1:	C-4:N-5:N-3:	C-4:	C(C[6a]C[6a]2)(CNN)(H)2	C(CC[6a]HH)(NHOUU)(NHH)	H(CC[6a]CH)	C(C[6a]C[6a]2)(CNN)(H)2	C(CC[6a]HH)(NHOUU)(NHH)	H(CC[6a]CH)	109.3760	0.000	1	109.3760	0.000	1	109.3760	0.000	1	109.3760	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:2:4:	4:	C-3:C-3:S-2:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]N)(COO)(SC)(H)	C(C[6a]C[6a]2)(NC[6a])(CCHS)	H(CCCS)	C(CC[6a]N)(COO)(SC)(H)	C(C[6a]C[6a]2)(NC[6a])(CCHS)	H(CCCS)	106.6540	0.704	2	106.6540	0.496	2	106.6540	0.496	2	106.6540	0.496	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	C-3:C-3:C-2:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)2(CN)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	C(CNO)2(CN)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	111.0190	0.000	1	111.0190	0.000	1	111.0190	0.000	1	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	C-3:C-3:N-2:H-1:	N-3:C-4:O-1:	C-4:	C(CNO)(COO)(NC)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	C(CNO)(COO)(NC)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	109.2390	0.000	1	109.2390	0.000	1	109.2390	0.000	1	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	C-3:C-3:O-2:H-1:	C-3:C-4:H-1:	C-4:	C(CC[6a]O)(CCH)(OH)(H)	C(CC[5a]C[6a])(CCHO)(H)	H(CCCO)	C(CC[6a]O)(CCH)(OH)(H)	C(CC[5a]C[6a])(CCHO)(H)	H(CCCO)	108.5880	0.000	1	108.5880	0.000	1	108.5880	0.000	1	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	C-3:C-3:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]C)(CC[6a]O)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	C(CC[6a]C)(CC[6a]O)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	105.5320	0.000	1	105.5320	0.000	1	107.8255	2.338	4	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	C-3:C-3:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCH)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	C(CC[6a]O)(CCH)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	108.5660	0.000	1	108.5660	0.000	1	107.8255	2.338	4	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	C-3:C-3:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)2(ON[6])(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	C(CC[6a]O)2(ON[6])(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	108.6020	0.028	2	108.6020	0.001	2	107.8255	2.338	4	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	C-3:C-3:O-2:H-1:	N-3:C-4:O-1:	C-4:	C(CCO)(CNO)(OC)(H)	C(NC[6a]H)(CCHO)(O)	H(CCCO)	C(CCO)(CNO)(OC)(H)	C(NC[6a]H)(CCHO)(O)	H(CCCO)	108.4545	0.330	18	108.4545	0.109	18	108.4545	0.109	18	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	C-3:C-3:S-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CNO)(SC)(H)	C(C[6a]C[6a]2)(CCHS)(O)	H(CCCS)	C(CC[6a]O)(CNO)(SC)(H)	C(C[6a]C[6a]2)(CCHS)(O)	H(CCCS)	108.1435	0.233	2	108.1435	0.054	2	108.1435	0.054	2	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	C-3:C-3:S-2:H-1:	N-3:C-4:O-1:	C-4:	C(CC[3]O)(CNO)(SC)(H)	C(NC[6a]C)(CCHS)(O)	H(CCCS)	C(CC[3]O)(CNO)(SC)(H)	C(NC[6a]C)(CCHS)(O)	H(CCCS)	107.6500	0.000	1	107.6500	0.000	1	107.6500	0.000	1	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	C-3:N-3:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(NCN)(OC)(H)	C(C[6a]C[6a]2)(CHNO)(O)	H(CCNO)	C(CC[6a]O)(NCN)(OC)(H)	C(C[6a]C[6a]2)(CHNO)(O)	H(CCNO)	108.8680	0.000	1	108.8680	0.000	1	108.8680	0.000	1	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	C[5a]-3:C-3:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(OH)(H)	C(C[6a]C[6a]2)(CC[5a]HO)(O)	H(CC[5a]CO)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(OH)(H)	C(C[6a]C[6a]2)(CC[5a]HO)(O)	H(CC[5a]CO)	107.4820	0.000	1	107.4820	0.000	1	107.4820	0.000	1	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	C[5a]-3:C-3:S-2:H-1:	N[6]-3:C-4:O-1:	C-4:	C(C[5a]C[5a]N[5a])(CN[6]O)(SC[6a])(H)	C(N[6]C[6]2)(CC[5a]HS)(O)	H(CC[5a]CS)	C(C[5a]C[5a]N[5a])(CN[6]O)(SC[6a])(H)	C(N[6]C[6]2)(CC[5a]HS)(O)	H(CC[5a]CS)	108.3290	0.000	1	108.3290	0.000	1	108.3290	0.000	1	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	C[6]-3:C-3:C-2:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[6]C[6]2)(CN[5]O)(CN)(H)	C(N[5]C[5,6a]C[5])(CC[6]CH)(O)	H(CC[6]CC)	C(C[6]C[6]2)(CN[5]O)(CN)(H)	C(N[5]C[5,6a]C[5])(CC[6]CH)(O)	H(CC[6]CC)	107.7230	0.000	1	107.7230	0.000	1	107.7230	0.000	1	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	C[6a]-3:C-3:N-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]O)(NN)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CC[6a]O)(NN)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	H(CC[6a]CN)	107.5170	0.000	1	107.5170	0.000	1	107.5170	0.000	1	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	C[6a]-3:C-3:O-2:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[5a]O)(OH)(H)	C(C[5a]C[5a]S[5a])(CC[6a]HO)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CC[5a]O)(OH)(H)	C(C[5a]C[5a]S[5a])(CC[6a]HO)(O)	H(CC[6a]CO)	111.0880	0.000	1	111.0880	0.000	1	111.0880	0.000	1	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	C[6a]-3:C-3:O-2:H-1:	C[6]-3:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6]H)(OC)(H)	C(C[6]C[6]2)(CC[6a]HO)(H)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CC[6]H)(OC)(H)	C(C[6]C[6]2)(CC[6a]HO)(H)	H(CC[6a]CO)	107.4490	0.000	1	107.4490	0.000	1	107.4490	0.000	1	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]O)(OP[5])(H)	C(C[6a]C[6a]2)(CC[6a]HO)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CC[6a]O)(OP[5])(H)	C(C[6a]C[6a]2)(CC[6a]HO)(O)	H(CC[6a]CO)	109.3710	0.000	1	109.3710	0.000	1	109.6845	0.197	2	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]O)(OSi)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CC[6a]O)(OSi)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(O)	H(CC[6a]CO)	109.9980	0.000	1	109.9980	0.000	1	109.6845	0.197	2	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	C[6a]-3:C-3:O-2:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[5]O)(OC)(H)	C(N[5]C[5,6,6]C[5])(CC[6a]HO)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CN[5]O)(OC)(H)	C(N[5]C[5,6,6]C[5])(CC[6a]HO)(O)	H(CC[6a]CO)	113.9150	0.000	1	113.9150	0.000	1	111.3193	5.137	3	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	C[6a]-3:C-3:O-2:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[5]O)(OC)(H)	C(N[5]C[5]2)(CC[6a]HO)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CN[5]O)(OC)(H)	C(N[5]C[5]2)(CC[6a]HO)(O)	H(CC[6a]CO)	110.0215	0.409	2	110.0215	0.168	2	111.3193	5.137	3	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	C[6a]-3:C-3:O-2:H-1:	N[6]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[6]O)(OC)(H)	C(N[6]C[6,6a]2)(CC[6a]HO)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CN[6]O)(OC)(H)	C(N[6]C[6,6a]2)(CC[6a]HO)(O)	H(CC[6a]CO)	109.6460	0.000	1	109.6460	0.000	1	109.6460	0.000	1	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	C[6a]-3:C-3:S-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]O)(SC[6a])(H)	C(C[6a]C[6a]2)(CC[6a]HS)(O)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CC[6a]O)(SC[6a])(H)	C(C[6a]C[6a]2)(CC[6a]HS)(O)	H(CC[6a]CS)	108.6333	1.164	4	108.6333	1.356	4	108.6333	1.356	4	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	N-3:C-3:O-2:H-1:	N-3:C-4:O-1:	C-4:	C(NC[6]2)(CNO)(OH)(H)	C(NC[6]2)(CHNO)(O)	H(CCNO)	C(NC[6]2)(CNO)(OH)(H)	C(NC[6]2)(CHNO)(O)	H(CCNO)	108.8900	0.000	1	108.8900	0.000	1	108.8900	0.000	1	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	N[5]-3:C-3:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(N[5]C[5]2)(CC[6a]O)(OC)(H)	C(C[6a]C[6a]2)(CN[5]HO)(O)	H(CN[5]CO)	C(N[5]C[5]2)(CC[6a]O)(OC)(H)	C(C[6a]C[6a]2)(CN[5]HO)(O)	H(CN[5]CO)	110.0720	0.000	1	110.0720	0.000	1	110.0720	0.000	1	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	N[5a]-3:C-3:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(N[5a]C[5a]N[5a])(CC[6a]O)(OC[6a])(H)	C(C[6a]C[6a]N[6a])(CN[5a]HO)(O)	H(CN[5a]CO)	C(N[5a]C[5a]N[5a])(CC[6a]O)(OC[6a])(H)	C(C[6a]C[6a]N[6a])(CN[5a]HO)(O)	H(CN[5a]CO)	109.6420	0.000	1	109.6420	0.000	1	109.6420	0.000	1	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	N[5a]-3:C-3:S-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(N[5a]C[5a]N[5a])(CC[6a]O)(SC)(H)	C(C[6a]C[6a]2)(CN[5a]HS)(O)	H(CN[5a]CS)	C(N[5a]C[5a]N[5a])(CC[6a]O)(SC)(H)	C(C[6a]C[6a]2)(CN[5a]HS)(O)	H(CN[5a]CS)	109.2860	0.426	3	109.2860	0.182	3	109.1455	0.200	4	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:1:	4:	N[5a]-3:C-3:S-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(N[5a]C[5a]N[5a])(CC[6a]O)(SC[6a])(H)	C(C[6a]C[6a]2)(CN[5a]HS)(O)	H(CN[5a]CS)	C(N[5a]C[5a]N[5a])(CC[6a]O)(SC[6a])(H)	C(C[6a]C[6a]2)(CN[5a]HS)(O)	H(CN[5a]CS)	108.7240	0.000	1	108.7240	0.000	1	109.1455	0.200	4	108.7964	1.440	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:2:	4:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C-4:C-2:	C-4:	C(C[6a]C[6a]2)(CC[6a]C)(OH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(CC[6])	H(CC[6a]CO)	C(C[6a]C[6a]2)(CC[6a]C)(OH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(CC[6])	H(CC[6a]CO)	108.2250	0.000	1	108.2250	0.000	1	108.2250	0.000	1	108.1750	0.018	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:2:	4:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(C[6a]C[6a]2)(CC[6a]N)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NN)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CC[6a]N)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NN)	H(CC[6a]CO)	108.1625	0.151	4	108.1625	0.023	4	108.1625	0.023	4	108.1750	0.018	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:3:	4:	C-3:C-3:O-2:H-1:	C-3:C-4:N-3:	C-4:	C(CCN)(COO)(OH)(H)	C(CC[6a]H)(CCHO)(NOO)	H(CCCO)	C(CCN)(COO)(OH)(H)	C(CC[6a]H)(CCHO)(NOO)	H(CCCO)	106.2610	0.000	1	106.2610	0.000	1	106.2610	0.000	1	108.4229	1.814	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:3:	4:	C-3:C-3:O-2:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CC[6a]O)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)	H(CCCO)	C(CC[6a]C)(CC[6a]O)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)	H(CCCO)	111.7360	0.000	1	111.7360	0.000	1	110.0580	5.631	2	108.4229	1.814	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:3:	4:	C-3:C-3:O-2:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CNO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)	H(CCCO)	C(CC[6a]C)(CNO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)	H(CCCO)	108.3800	0.000	1	108.3800	0.000	1	110.0580	5.631	2	108.4229	1.814	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:3:	4:	C[6a]-3:C-3:N-2:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6a]C)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[5a]H)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CC[6a]C)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[5a]H)	H(CC[6a]CN)	106.0750	0.000	1	106.0750	0.000	1	106.0750	0.000	1	108.4229	1.814	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:3:	4:	C[6a]-3:C-3:O-2:H-1:	C[5a]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CC[5a]C)(OH)(H)	C(C[5a]N[5a]O[5a])(CC[6a]HO)(CHH)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CC[5a]C)(OH)(H)	C(C[5a]N[5a]O[5a])(CC[6a]HO)(CHH)	H(CC[6a]CO)	108.8880	0.000	1	108.8880	0.000	1	108.8880	0.000	1	108.4229	1.814	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:3:	4:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6a]C)(OB)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CC[6a]C)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CC[6a]C)(OB)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CC[6a]C)	H(CC[6a]CO)	107.9515	0.030	2	107.9515	0.001	2	108.5360	0.298	8	108.4229	1.814	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:3:	4:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6a]C)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCN)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CC[6a]C)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCN)	H(CC[6a]CO)	108.2330	0.440	2	108.2330	0.193	2	108.5360	0.298	8	108.4229	1.814	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:3:	4:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6a]C)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHH)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CC[6a]C)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHH)	H(CC[6a]CO)	108.8320	0.139	2	108.8320	0.019	2	108.5360	0.298	8	108.4229	1.814	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:3:	4:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]N[6a])(CC[6a]C)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)	H(CC[6a]CO)	C(C[6a]C[6a]N[6a])(CC[6a]C)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)	H(CC[6a]CO)	109.1275	0.360	2	109.1275	0.130	2	108.5360	0.298	8	108.4229	1.814	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	3:4:3:	4:	C[6a]-3:C-3:O-2:H-1:	N[5a]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CN[5a]C)(OC)(H)	C(N[5a]C[5a]N[5a])(CC[6a]HO)(CC[5]H)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CN[5a]C)(OC)(H)	C(N[5a]C[5a]N[5a])(CC[6a]HO)(CC[5]H)	H(CC[6a]CO)	108.2920	0.000	1	108.2920	0.000	1	108.2920	0.000	1	108.4229	1.814	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:1:1:	4:	C-3:C-3:O-2:H-1:	C-4:O-1:O-1:	C-4:	C(COO)2(OH)(H)	C(CCHO)(O)2	H(CCCO)	C(COO)2(OH)(H)	C(CCHO)(O)2	H(CCCO)	108.2417	1.510	4	108.2417	2.280	4	108.2417	2.280	4	108.2813	1.922	76	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:1:1:	4:	C[6]-3:C-3:O-2:H-1:	C-4:O-1:O-1:	C-4:	C(C[6]C[6]2)(COO)(OH)(H)	C(CC[6]HO)(O)2	H(CC[6]CO)	C(C[6]C[6]2)(COO)(OH)(H)	C(CC[6]HO)(O)2	H(CC[6]CO)	109.3330	0.000	1	109.3330	0.000	1	109.3330	0.000	1	108.2813	1.922	76	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:1:1:	4:	C[6a]-3:C-3:C-2:H-1:	C-4:H-1:H-1:	C-4:	C(C[6a]C[6a]2)(CHH)(CH)(H)	C(CC[6a]CH)(H)2	H(CC[6a]CC)	C(C[6a]C[6a]2)(CHH)(CH)(H)	C(CC[6a]CH)(H)2	H(CC[6a]CC)	99.6013	0.000	1	99.6013	0.000	1	99.6013	0.000	1	108.2813	1.922	76	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:1:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:O-1:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(OC)(H)	C(CC[6a]HO)(O)2	H(CC[6a]CO)	C(C[6a]C[6a]2)(COO)(OC)(H)	C(CC[6a]HO)(O)2	H(CC[6a]CO)	108.9628	0.361	5	108.9628	0.131	5	108.3925	0.869	70	108.2813	1.922	76	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:1:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:O-1:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(OH)(H)	C(CC[6a]HO)(O)2	H(CC[6a]CO)	C(C[6a]C[6a]2)(COO)(OH)(H)	C(CC[6a]HO)(O)2	H(CC[6a]CO)	108.3487	0.949	65	108.3487	0.901	65	108.3925	0.869	70	108.2813	1.922	76	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C-3:C-3:C-2:H-1:	C-4:N-2:O-1:	C-4:	C(CNO)2(CN)(H)	C(CCCH)(NC)(O)	H(CC3)	C(CNO)2(CN)(H)	C(CCCH)(NC)(O)	H(CC3)	110.7050	0.000	1	110.7050	0.000	1	110.7050	0.000	1	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C-3:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(CNO)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CNO)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	109.2570	0.000	1	109.2570	0.000	1	109.2570	0.000	1	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCH)(COO)(OSi)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CCH)(COO)(OSi)(H)	C(CCHO)(OC)(O)	H(CCCO)	107.3920	0.447	2	107.3920	0.200	2	107.7893	2.707	23	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCN)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CCN)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	106.2430	0.000	1	106.2430	0.000	1	107.7893	2.707	23	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(COO)2(OC)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(COO)2(OC)(H)	C(CCHO)(OC)(O)	H(CCCO)	108.8769	0.888	14	108.8769	0.788	14	107.7893	2.707	23	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(COO)2(OH)(H)	C(CCHO)(OCu)(O)	H(CCCO)	C(COO)2(OH)(H)	C(CCHO)(OCu)(O)	H(CCCO)	105.6868	0.379	4	105.6868	0.144	4	107.7893	2.707	23	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(COO)2(OH)(H)	C(CCHO)(OH)(O)	H(CCCO)	C(COO)2(OH)(H)	C(CCHO)(OH)(O)	H(CCCO)	105.5515	1.309	2	105.5515	1.713	2	107.7893	2.707	23	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C-3:C-3:S-2:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]N)(COO)(SC)(H)	C(CCHS)(OC)(O)	H(CCCS)	C(CC[6a]N)(COO)(SC)(H)	C(CCHS)(OC)(O)	H(CCCS)	106.6795	0.671	2	106.6795	0.450	2	106.6795	0.450	2	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C[5]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]N[5])(COO)(OH)(H)	C(CC[5]HO)(OC)(O)	H(CC[5]CO)	C(C[5]C[5]N[5])(COO)(OH)(H)	C(CC[5]HO)(OC)(O)	H(CC[5]CO)	108.4790	0.000	1	108.4790	0.000	1	108.4790	0.000	1	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C[5a]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a,6a]N[5a])(COO)(OH)(H)	C(CC[5a]HO)(OC)(O)	H(CC[5a]CO)	C(C[5a]C[5a,6a]N[5a])(COO)(OH)(H)	C(CC[5a]HO)(OC)(O)	H(CC[5a]CO)	109.6930	0.000	1	109.6930	0.000	1	108.6656	0.945	5	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C[5a]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a]N[5a])(COO)(OH)(H)	C(CC[5a]HO)(OC)(O)	H(CC[5a]CO)	C(C[5a]C[5a]N[5a])(COO)(OH)(H)	C(CC[5a]HO)(OC)(O)	H(CC[5a]CO)	107.8130	0.000	1	107.8130	0.000	1	108.6656	0.945	5	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C[5a]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a]O[5a])(COO)(OH)(H)	C(CC[5a]HO)(OC[6])(O)	H(CC[5a]CO)	C(C[5a]C[5a]O[5a])(COO)(OH)(H)	C(CC[5a]HO)(OC[6])(O)	H(CC[5a]CO)	108.0665	0.482	2	108.0665	0.232	2	108.6656	0.945	5	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C[5a]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a]S[5a])(COO)(OH)(H)	C(CC[5a]HO)(OC)(O)	H(CC[5a]CO)	C(C[5a]C[5a]S[5a])(COO)(OH)(H)	C(CC[5a]HO)(OC)(O)	H(CC[5a]CO)	109.6890	0.000	1	109.6890	0.000	1	108.6656	0.945	5	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C[6,6]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6,6]C[3x6]C[6,6])(COO)(OC)(H)	C(CC[6,6]HO)(OC)(O)	H(CC[6,6]CO)	C(C[6,6]C[3x6]C[6,6])(COO)(OC)(H)	C(CC[6,6]HO)(OC)(O)	H(CC[6,6]CO)	107.8520	0.000	1	107.8520	0.000	1	107.8520	0.000	1	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C[6]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2)(COO)(OH)(H)	C(CC[6]HO)(OH)(O)	H(CC[6]CO)	C(C[6]C[6]2)(COO)(OH)(H)	C(CC[6]HO)(OH)(O)	H(CC[6]CO)	108.3200	0.000	1	108.3200	0.000	1	108.3200	0.000	1	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-2:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(OH)(H)	C(CC[6a]HO)(CC)(H)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCH)(OH)(H)	C(CC[6a]HO)(CC)(H)	H(CC[6a]CO)	108.7840	0.000	1	108.7840	0.000	1	108.7840	0.000	1	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(OC)(H)	C(CC[6a]HO)(OC)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(COO)(OC)(H)	C(CC[6a]HO)(OC)(O)	H(CC[6a]CO)	108.7145	1.402	4	108.7145	1.966	4	108.4572	1.184	115	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(OC)(H)	C(CC[6a]HO)(OC[5])(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(COO)(OC)(H)	C(CC[6a]HO)(OC[5])(O)	H(CC[6a]CO)	109.2800	0.424	4	109.2800	0.180	4	108.4572	1.184	115	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(OC)(H)	C(CC[6a]HO)(OC[6,6])(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(COO)(OC)(H)	C(CC[6a]HO)(OC[6,6])(O)	H(CC[6a]CO)	108.6500	0.000	1	108.6500	0.000	1	108.4572	1.184	115	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(OC)(H)	C(CC[6a]HO)(OC[6])(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(COO)(OC)(H)	C(CC[6a]HO)(OC[6])(O)	H(CC[6a]CO)	108.8070	0.120	3	108.8070	0.014	3	108.4572	1.184	115	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(OC)(H)	C(CC[6a]HO)(OC[6a])(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(COO)(OC)(H)	C(CC[6a]HO)(OC[6a])(O)	H(CC[6a]CO)	109.4988	0.383	4	109.4988	0.146	4	108.4572	1.184	115	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(OC)(H)	C(CC[6a]HO)(OH)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(COO)(OC)(H)	C(CC[6a]HO)(OH)(O)	H(CC[6a]CO)	109.7500	0.470	3	109.7500	0.221	3	108.4572	1.184	115	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(OH)(H)	C(CC[6a]HO)(OC)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(COO)(OH)(H)	C(CC[6a]HO)(OC)(O)	H(CC[6a]CO)	108.2421	1.456	14	108.2421	2.121	14	108.4572	1.184	115	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(OH)(H)	C(CC[6a]HO)(OC[6])(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(COO)(OH)(H)	C(CC[6a]HO)(OC[6])(O)	H(CC[6a]CO)	109.2080	0.191	5	109.2080	0.036	5	108.4572	1.184	115	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(OH)(H)	C(CC[6a]HO)(OH)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(COO)(OH)(H)	C(CC[6a]HO)(OH)(O)	H(CC[6a]CO)	108.3239	1.045	72	108.3239	1.092	72	108.4572	1.184	115	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(OH)(H)	C(CC[6a]HO)(OSb)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(COO)(OH)(H)	C(CC[6a]HO)(OSb)(O)	H(CC[6a]CO)	107.2435	0.268	2	107.2435	0.072	2	108.4572	1.184	115	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(OPt)(H)	C(CC[6a]HO)(OPt)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(COO)(OPt)(H)	C(CC[6a]HO)(OPt)(O)	H(CC[6a]CO)	107.4570	0.000	1	107.4570	0.000	1	108.4572	1.184	115	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(OS)(H)	C(CC[6a]HO)(OC)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(COO)(OS)(H)	C(CC[6a]HO)(OC)(O)	H(CC[6a]CO)	107.7980	0.049	2	107.7980	0.002	2	108.4572	1.184	115	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:S-2:O-1:	C-4:	C(C[6a]C[6a]2)(COS)(OC)(H)	C(CC[6a]HO)(SC[6])(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(COS)(OC)(H)	C(CC[6a]HO)(SC[6])(O)	H(CC[6a]CO)	109.3465	0.523	2	109.3465	0.273	2	109.3465	0.273	2	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C[6a]-3:C-3:S-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(SC)(H)	C(CC[6a]HS)(OC)(O)	H(CC[6a]CS)	C(C[6a]C[6a]2)(COO)(SC)(H)	C(CC[6a]HS)(OC)(O)	H(CC[6a]CS)	109.0550	0.000	1	109.0550	0.000	1	108.6773	0.233	3	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C[6a]-3:C-3:S-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(SC)(H)	C(CC[6a]HS)(OH)(O)	H(CC[6a]CS)	C(C[6a]C[6a]2)(COO)(SC)(H)	C(CC[6a]HS)(OH)(O)	H(CC[6a]CS)	108.1340	0.000	1	108.1340	0.000	1	108.6773	0.233	3	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:1:	4:	C[6a]-3:C-3:S-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]O[6a])(COO)(SC)(H)	C(CC[6a]HS)(OC)(O)	H(CC[6a]CS)	C(C[6a]C[6a]O[6a])(COO)(SC)(H)	C(CC[6a]HS)(OC)(O)	H(CC[6a]CS)	108.8430	0.000	1	108.8430	0.000	1	108.6773	0.233	3	108.3753	1.440	156	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:2:4:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:P-2:C-4:	C-4:	C(C[6a]C[6a]2)(CCP)(OH)(H)	C(CC[6a]HO)(PC[6])(CC3)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCP)(OH)(H)	C(CC[6a]HO)(PC[6])(CC3)	H(CC[6a]CO)	107.4550	0.279	2	107.4550	0.078	2	107.4550	0.078	2	107.4550	0.078	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C-3:C-3:C-2:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(CNS)(CN)(H)	C(CCCH)(NCC)(O)	H(CC3)	C(CNO)(CNS)(CN)(H)	C(CCCH)(NCC)(O)	H(CC3)	108.9530	0.479	3	108.9530	0.230	3	109.4189	0.827	10	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C-3:C-3:C-2:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)(CNS)(CN)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CNO)(CNS)(CN)(H)	C(CCCH)(NCH)(O)	H(CC3)	108.6483	0.144	3	108.6483	0.021	3	109.4189	0.827	10	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C-3:C-3:C-2:H-1:	C-4:N-3:O-1:	C-4:	C(CNO)2(CN)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CNO)2(CN)(H)	C(CCCH)(NCH)(O)	H(CC3)	110.3462	0.598	4	110.3462	0.358	4	109.4189	0.827	10	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C-3:C-3:C-2:H-1:	C-4:N-3:S-1:	C-4:	C(CNO)(CNS)(CN)(H)	C(CCCH)(NCH)(S)	H(CC3)	C(CNO)(CNS)(CN)(H)	C(CCCH)(NCH)(S)	H(CC3)	108.6615	0.632	6	108.6615	0.399	6	108.6615	0.399	6	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(CNO)(OSi)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(CCH)(CNO)(OSi)(H)	C(CCHO)(CCH)(H)	H(CCCO)	109.8210	0.000	1	109.8210	0.000	1	108.9402	2.289	9	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(COO)(OSi)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(CCH)(COO)(OSi)(H)	C(CCHO)(CCH)(H)	H(CCCO)	107.3400	0.458	2	107.3400	0.210	2	108.9402	2.289	9	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)2(OH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(CCH)2(OH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	109.3268	1.504	6	109.3268	2.261	6	108.9402	2.289	9	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C-3:C-3:O-2:H-1:	C-4:C-3:O-1:	C-4:	C(CCC)(CCO)(OH)(H)	C(CCHO)(CCH)(O)	H(CCCO)	C(CCC)(CCO)(OH)(H)	C(CCHO)(CCH)(O)	H(CCCO)	108.9910	0.000	1	108.9910	0.000	1	108.9910	0.000	1	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C-3:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CCH)(CNO)(OSi)(H)	C(CCHO)(NHH)(O)	H(CCCO)	C(CCH)(CNO)(OSi)(H)	C(CCHO)(NHH)(O)	H(CCCO)	109.8430	0.000	1	109.8430	0.000	1	107.1010	5.718	3	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C-3:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]C)(CNO)(OH)(H)	C(CCHO)(NCH)(O)	H(CCCO)	C(CC[6a]C)(CNO)(OH)(H)	C(CCHO)(NCH)(O)	H(CCCO)	106.0120	0.000	1	106.0120	0.000	1	107.1010	5.718	3	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C-3:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CSiC)(CNO)(OH)(H)	C(CCHO)(NCH)(O)	H(CCCO)	C(CSiC)(CNO)(OH)(H)	C(CCHO)(NCH)(O)	H(CCCO)	105.4480	0.000	1	105.4480	0.000	1	107.1010	5.718	3	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C-3:C-3:S-2:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]O)(CNO)(SC)(H)	C(CCHS)(NCC)(O)	H(CCCS)	C(CC[6a]O)(CNO)(SC)(H)	C(CCHS)(NCC)(O)	H(CCCS)	108.1805	0.285	2	108.1805	0.081	2	108.1805	0.081	2	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C-3:N-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(NCS)(OC)(H)	C(CHNO)(CHH)(H)	H(CCNO)	C(CCH)(NCS)(OC)(H)	C(CHNO)(CHH)(H)	H(CCNO)	107.7150	0.000	1	107.7150	0.000	1	107.7150	0.000	1	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[5a]-3:C-3:C-2:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]C[5a]2)(CNO)(CN)(H)	C(CC[5a]CH)(NHH)(O)	H(CC[5a]CC)	C(C[5a]C[5a]2)(CNO)(CN)(H)	C(CC[5a]CH)(NHH)(O)	H(CC[5a]CC)	105.9565	0.223	2	105.9565	0.050	2	105.9565	0.050	2	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[5a]-3:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(CNO)(OH)(H)	C(CC[5a]HO)(NCH)(O)	H(CC[5a]CO)	C(C[5a]C[5a,6a]C[5a])(CNO)(OH)(H)	C(CC[5a]HO)(NCH)(O)	H(CC[5a]CO)	108.9360	0.000	1	108.9360	0.000	1	110.0838	0.628	5	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[5a]-3:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]C[5a]O[5a])(CNO)(OC)(H)	C(CC[5a]HO)(NCH)(O)	H(CC[5a]CO)	C(C[5a]C[5a]O[5a])(CNO)(OC)(H)	C(CC[5a]HO)(NCH)(O)	H(CC[5a]CO)	110.3708	0.537	4	110.3708	0.289	4	110.0838	0.628	5	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6]-3:C-3:C-2:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]2)(CNO)(CN)(H)	C(CC[6]CH)(NC[6a]H)(O)	H(CC[6]CC)	C(C[6]C[6]2)(CNO)(CN)(H)	C(CC[6]CH)(NC[6a]H)(O)	H(CC[6]CC)	108.5330	0.000	1	108.5330	0.000	1	108.5330	0.000	1	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6]-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2)(CCH)(OH)(H)	C(CC[6]HO)(CCC)(H)	H(CC[6]CO)	C(C[6]C[6]2)(CCH)(OH)(H)	C(CC[6]HO)(CCC)(H)	H(CC[6]CO)	110.2305	0.173	2	110.2305	0.030	2	109.6820	0.918	3	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6]-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2)(CCH)(OSi)(H)	C(CC[6]HO)(CCC)(H)	H(CC[6]CO)	C(C[6]C[6]2)(CCH)(OSi)(H)	C(CC[6]HO)(CCC)(H)	H(CC[6]CO)	108.5850	0.000	1	108.5850	0.000	1	109.6820	0.918	3	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6]-3:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]N[6])(CNO)(OH)(H)	C(CC[6]HO)(NC[6a]2)(O)	H(CC[6]CO)	C(C[6]C[6]N[6])(CNO)(OH)(H)	C(CC[6]HO)(NC[6a]2)(O)	H(CC[6]CO)	110.7105	1.626	2	110.7105	2.643	2	110.7105	2.643	2	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:C-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(CCH)(CC)(H)	C(CC[6a]CH)(CC[6a]2)(H)	H(CC[6a]CC)	C(C[6a]C[6a,6a]C[6a])(CCH)(CC)(H)	C(CC[6a]CH)(CC[6a]2)(H)	H(CC[6a]CC)	108.2370	0.000	1	108.2370	0.000	1	108.2370	0.000	1	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:C-2:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(CNO)(CN)(H)	C(CC[6a]CH)(NHH)(O)	H(CC[6a]CC)	C(C[6a]C[6a,6a]C[6a])(CNO)(CN)(H)	C(CC[6a]CH)(NHH)(O)	H(CC[6a]CC)	106.9170	0.000	1	106.9170	0.000	1	106.9170	0.000	1	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:N-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(NS)(H)	C(CC[6a]HN)(CC[6a]H)(H)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CCH)(NS)(H)	C(CC[6a]HN)(CC[6a]H)(H)	H(CC[6a]CN)	109.3990	0.000	1	109.3990	0.000	1	109.3990	0.000	1	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(NC)(H)	C(CC[6a]HN)(NC[6]H)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CNO)(NC)(H)	C(CC[6a]HN)(NC[6]H)(O)	H(CC[6a]CN)	109.3340	0.000	1	109.3340	0.000	1	107.8071	1.950	23	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(NC)(H)	C(CC[6a]HN)(NHH)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CNO)(NC)(H)	C(CC[6a]HN)(NHH)(O)	H(CC[6a]CN)	107.7377	1.388	22	107.7377	1.927	22	107.8071	1.950	23	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:Br-1:	C-4:	C(C[6a]C[6a]2)(CBrC)(OH)(H)	C(CC[6a]HO)(CCH)(Br)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CBrC)(OH)(H)	C(CC[6a]HO)(CCH)(Br)	H(CC[6a]CO)	108.2030	0.000	1	108.2030	0.000	1	108.2030	0.000	1	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:Cl-1:	C-4:	C(C[6a]C[6a]2)(CClC)(OC)(H)	C(CC[6a]HO)(CC[6a]H)(Cl)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CClC)(OC)(H)	C(CC[6a]HO)(CC[6a]H)(Cl)	H(CC[6a]CO)	110.0620	2.473	6	110.0620	6.115	6	109.7891	5.617	7	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:Cl-1:	C-4:	C(C[6a]C[6a]2)(CClC)(OSi)(H)	C(CC[6a]HO)(CCH)(Cl)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CClC)(OSi)(H)	C(CC[6a]HO)(CCH)(Cl)	H(CC[6a]CO)	108.1520	0.000	1	108.1520	0.000	1	109.7891	5.617	7	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(OC)(H)	C(CC[6a]HO)(CCH)(H)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C(CC[6a]HO)(CCH)(H)	H(CC[6a]CO)	108.8840	0.000	1	108.8840	0.000	1	108.9696	0.780	13	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(OC)(H)	C(CC[6a]HO)(CC[3]H)(H)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C(CC[6a]HO)(CC[3]H)(H)	H(CC[6a]CO)	109.4290	0.000	1	109.4290	0.000	1	108.9696	0.780	13	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(OC)(H)	C(CC[6a]HO)(CC[6a]H)(H)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C(CC[6a]HO)(CC[6a]H)(H)	H(CC[6a]CO)	109.7220	0.587	2	109.7220	0.344	2	108.9696	0.780	13	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(OC)(H)	C(CC[6a]HO)(CHH)(H)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C(CC[6a]HO)(CHH)(H)	H(CC[6a]CO)	108.9188	1.255	5	108.9188	1.576	5	108.9696	0.780	13	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(OH)(H)	C(CC[6a]HO)(CCC)(H)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCH)(OH)(H)	C(CC[6a]HO)(CCC)(H)	H(CC[6a]CO)	108.4810	0.000	1	108.4810	0.000	1	108.9696	0.780	13	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(OH)(H)	C(CC[6a]HO)(CCH)(H)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCH)(OH)(H)	C(CC[6a]HO)(CCH)(H)	H(CC[6a]CO)	108.3360	0.542	2	108.3360	0.293	2	108.9696	0.780	13	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(ON)(H)	C(CC[6a]HO)(CC[6a]H)(H)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCH)(ON)(H)	C(CC[6a]HO)(CC[6a]H)(H)	H(CC[6a]CO)	109.1010	0.000	1	109.1010	0.000	1	108.9696	0.780	13	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(OC)(H)	C(CC[6a]HO)(NCH)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CNO)(OC)(H)	C(CC[6a]HO)(NCH)(O)	H(CC[6a]CO)	108.6681	1.156	11	108.6681	1.335	11	109.0317	0.889	25	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(OC)(H)	C(CC[6a]HO)(NC[5]H)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CNO)(OC)(H)	C(CC[6a]HO)(NC[5]H)(O)	H(CC[6a]CO)	109.1360	0.000	1	109.1360	0.000	1	109.0317	0.889	25	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(OC)(H)	C(CC[6a]HO)(NC[6]H)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CNO)(OC)(H)	C(CC[6a]HO)(NC[6]H)(O)	H(CC[6a]CO)	110.3200	0.000	1	110.3200	0.000	1	109.0317	0.889	25	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(OC)(H)	C(CC[6a]HO)(NC[6a]C)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CNO)(OC)(H)	C(CC[6a]HO)(NC[6a]C)(O)	H(CC[6a]CO)	109.2970	0.768	2	109.2970	0.590	2	109.0317	0.889	25	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(OC)(H)	C(CC[6a]HO)(NC[6a]H)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CNO)(OC)(H)	C(CC[6a]HO)(NC[6a]H)(O)	H(CC[6a]CO)	109.2910	0.798	3	109.2910	0.636	3	109.0317	0.889	25	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(OH)(H)	C(CC[6a]HO)(NCH)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CNO)(OH)(H)	C(CC[6a]HO)(NCH)(O)	H(CC[6a]CO)	109.6980	0.709	2	109.6980	0.502	2	109.0317	0.889	25	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(OH)(H)	C(CC[6a]HO)(NC[6a]H)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CNO)(OH)(H)	C(CC[6a]HO)(NC[6a]H)(O)	H(CC[6a]CO)	108.7767	0.456	3	108.7767	0.208	3	109.0317	0.889	25	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(OSi)(H)	C(CC[6a]HO)(NCC)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CNO)(OSi)(H)	C(CC[6a]HO)(NCC)(O)	H(CC[6a]CO)	109.8400	0.000	1	109.8400	0.000	1	109.0317	0.889	25	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]N[6a])(CNO)(OH)(H)	C(CC[6a]HO)(NC[6a]2)(O)	H(CC[6a]CO)	C(C[6a]C[6a]N[6a])(CNO)(OH)(H)	C(CC[6a]HO)(NC[6a]2)(O)	H(CC[6a]CO)	108.9540	0.000	1	108.9540	0.000	1	109.0317	0.889	25	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:S-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(SC)(H)	C(CC[6a]HS)(CC[6a]H)(H)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CCH)(SC)(H)	C(CC[6a]HS)(CC[6a]H)(H)	H(CC[6a]CS)	108.2410	0.000	1	108.2410	0.000	1	108.4535	0.090	2	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	C[6a]-3:C-3:S-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(SC)(H)	C(CC[6a]HS)(CHH)(H)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CCH)(SC)(H)	C(CC[6a]HS)(CHH)(H)	H(CC[6a]CS)	108.6660	0.000	1	108.6660	0.000	1	108.4535	0.090	2	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	N[5a]-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(N[5a]C[5a,6a]C[5a,6])(CCH)(OO)(H)	C(CN[5a]HO)(CCC)(H)	H(CN[5a]CO)	C(N[5a]C[5a,6a]C[5a,6])(CCH)(OO)(H)	C(CN[5a]HO)(CCC)(H)	H(CN[5a]CO)	109.2590	0.000	1	109.2590	0.000	1	109.5550	0.066	3	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:1:	4:	N[5a]-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(N[5a]C[5a,6a]C[5a])(CCH)(OC)(H)	C(CN[5a]HO)(CHH)(H)	H(CN[5a]CO)	C(N[5a]C[5a,6a]C[5a])(CCH)(OC)(H)	C(CN[5a]HO)(CHH)(H)	H(CN[5a]CO)	109.7030	0.011	2	109.7030	0.000	2	109.5550	0.066	3	108.7798	1.987	122	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:2:	4:	C-3:C-3:O-2:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)(CNO)(OC)(H)	C(CCHO)(CHH)(OC)	H(CCCO)	C(CCO)(CNO)(OC)(H)	C(CCHO)(CHH)(OC)	H(CCCO)	108.4371	0.330	16	108.4371	0.109	16	108.2674	0.592	17	108.5822	0.544	30	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:2:	4:	C-3:C-3:O-2:H-1:	C-4:C-3:O-2:	C-4:	C(CCO)2(OC)(H)	C(CCHO)(CCH)(OSi)	H(CCCO)	C(CCO)2(OC)(H)	C(CCHO)(CCH)(OSi)	H(CCCO)	105.5510	0.000	1	105.5510	0.000	1	108.2674	0.592	17	108.5822	0.544	30	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:2:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:C-2:	C-4:	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(CC[6a]HO)(CCO)(CC)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(CC[6a]HO)(CCO)(CC)	H(CC[6a]CO)	108.7310	0.000	1	108.7310	0.000	1	109.1697	0.235	7	108.5822	0.544	30	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:2:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:C-2:	C-4:	C(C[6a]C[6a]2)(CCC)(OH)(H)	C(CC[6a]HO)(CHH)(CN)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCC)(OH)(H)	C(CC[6a]HO)(CHH)(CN)	H(CC[6a]CO)	109.2428	0.487	6	109.2428	0.237	6	109.1697	0.235	7	108.5822	0.544	30	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:2:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:N-2:	C-4:	C(C[6a]C[6a]2)(CCN)(OC)(H)	C(CC[6a]HO)(CC[6a]H)(NN)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCN)(OC)(H)	C(CC[6a]HO)(CC[6a]H)(NN)	H(CC[6a]CO)	108.2440	0.000	1	108.2440	0.000	1	108.2440	0.000	1	108.5822	0.544	30	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:2:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:O-2:	C-4:	C(C[6a]C[6a]2)(CCO)(OH)(H)	C(CC[6a]HO)(CFF)(OC)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCO)(OH)(H)	C(CC[6a]HO)(CFF)(OC)	H(CC[6a]CO)	108.8560	0.000	1	108.8560	0.000	1	108.8980	0.043	5	108.5822	0.544	30	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:2:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:O-2:	C-4:	C(C[6a]N[6a]2)(CCO)(OC)(H)	C(CC[6a]HO)(CHH)(OC)	H(CC[6a]CO)	C(C[6a]N[6a]2)(CCO)(OC)(H)	C(CC[6a]HO)(CHH)(OC)	H(CC[6a]CO)	108.9085	0.239	4	108.9085	0.057	4	108.8980	0.043	5	108.5822	0.544	30	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:3:	4:	C-3:C-3:O-2:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(CCO)(OH)(H)	C(CCHO)(CCH)(CHN)	H(CCCO)	C(CCC)(CCO)(OH)(H)	C(CCHO)(CCH)(CHN)	H(CCCO)	107.3450	0.000	1	107.3450	0.000	1	107.3450	0.000	1	107.4587	15.555	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:3:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(CC[6a]HO)(CB[5]H)(CCC)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(CC[6a]HO)(CB[5]H)(CCC)	H(CC[6a]CO)	109.7080	0.000	1	109.7080	0.000	1	107.5532	18.278	12	107.4587	15.555	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:3:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(CC[6a]HO)(CCC)(CHH)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(CC[6a]HO)(CCC)(CHH)	H(CC[6a]CO)	109.4130	0.000	2	109.4130	0.000	2	107.5532	18.278	12	107.4587	15.555	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:3:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(CC[6a]HO)(CC[5]C)(COO)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(CC[6a]HO)(CC[5]C)(COO)	H(CC[6a]CO)	94.2738	0.000	1	94.2738	0.000	1	107.5532	18.278	12	107.4587	15.555	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:3:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(OH)(H)	C(CC[6a]HO)(CHH)(COO)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCC)(OH)(H)	C(CC[6a]HO)(CHH)(COO)	H(CC[6a]CO)	107.9762	0.820	5	107.9762	0.673	5	107.5532	18.278	12	107.4587	15.555	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:3:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(OSi)(H)	C(CC[6a]HO)(CHH)(COO)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCC)(OSi)(H)	C(CC[6a]HO)(CHH)(COO)	H(CC[6a]CO)	109.1270	0.133	2	109.1270	0.018	2	107.5532	18.278	12	107.4587	15.555	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:3:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(OSi)(H)	C(CC[6a]HO)(CSnH)(CCC)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCC)(OSi)(H)	C(CC[6a]HO)(CSnH)(CCC)	H(CC[6a]CO)	109.6960	0.000	1	109.6960	0.000	1	107.5532	18.278	12	107.4587	15.555	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:3:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:S-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCS)(OH)(H)	C(CC[6a]HO)(SC[6a]O)(CHO)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCS)(OH)(H)	C(CC[6a]HO)(SC[6a]O)(CHO)	H(CC[6a]CO)	106.4380	0.000	1	106.4380	0.000	1	106.4380	0.000	1	107.4587	15.555	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:3:4:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:S-4:	C-4:	C(C[6a]C[6a]2)(CCS)(OH)(H)	C(CC[6a]HO)(CC[6a]I)(SCOO)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCS)(OH)(H)	C(CC[6a]HO)(CC[6a]I)(SCOO)	H(CC[6a]CO)	106.0370	0.000	1	106.0370	0.000	1	106.0370	0.000	1	106.0370	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:4:1:	4:	C-3:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CCC)(CCO)(OH)(H)	C(CCHH)(CCHO)(O)	H(CCCO)	C(CCC)(CCO)(OH)(H)	C(CCHH)(CCHO)(O)	H(CCCO)	107.3520	0.000	1	107.3520	0.000	1	106.4650	1.574	2	107.5698	2.254	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:4:1:	4:	C-3:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)2(OC)(H)	C(CCHH)(CCHO)(O)	H(CCCO)	C(CCO)2(OC)(H)	C(CCHH)(CCHO)(O)	H(CCCO)	105.5780	0.000	1	105.5780	0.000	1	106.4650	1.574	2	107.5698	2.254	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:4:1:	4:	C-3:C-3:S-2:H-1:	C[3]-4:C-4:O-1:	C-4:	C(CC[3]O)(CNO)(SC)(H)	C(C[3]C[3]2H)(CCHS)(O)	H(CCCS)	C(CC[3]O)(CNO)(SC)(H)	C(C[3]C[3]2H)(CCHS)(O)	H(CCCS)	107.6340	0.000	1	107.6340	0.000	1	107.6340	0.000	1	107.5698	2.254	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:4:1:	4:	C[6]-3:C-3:O-2:H-1:	C[6]-4:C-4:O-1:	C-4:	C(C[6]C[6]2)(CC[6]O)(OC)(H)	C(C[6]C[6]2C)(CC[6]HO)(O)	H(CC[6]CO)	C(C[6]C[6]2)(CC[6]O)(OC)(H)	C(C[6]C[6]2C)(CC[6]HO)(O)	H(CC[6]CO)	107.3296	1.315	5	107.3296	1.730	5	107.4972	1.336	8	107.5698	2.254	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:4:1:	4:	C[6]-3:C-3:O-2:H-1:	C[6]-4:C-4:O-1:	C-4:	C(C[6]C[6]2)(CC[6]O)(OH)(H)	C(C[6]C[5,6]C[6]C)(CC[6]HO)(O)	H(CC[6]CO)	C(C[6]C[6]2)(CC[6]O)(OH)(H)	C(C[6]C[5,6]C[6]C)(CC[6]HO)(O)	H(CC[6]CO)	108.9450	0.000	1	108.9450	0.000	1	107.4972	1.336	8	107.5698	2.254	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:4:1:	4:	C[6]-3:C-3:O-2:H-1:	C[6]-4:C-4:O-1:	C-4:	C(C[6]C[6]2)(CC[6]O)(OH)(H)	C(C[6]C[6]2C)(CC[6]HO)(O)	H(CC[6]CO)	C(C[6]C[6]2)(CC[6]O)(OH)(H)	C(C[6]C[6]2C)(CC[6]HO)(O)	H(CC[6]CO)	107.1925	0.083	2	107.1925	0.007	2	107.4972	1.336	8	107.5698	2.254	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:4:1:	4:	C[6a]-3:C-3:C-2:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CCO)(CN)(H)	C(CC[6a]CC)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCO)(CN)(H)	C(CC[6a]CC)(CC[6a]CH)(O)	H(CC[6a]CC)	109.0170	0.000	1	109.0170	0.000	1	109.0170	0.000	1	107.5698	2.254	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:4:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CCO)(OC)(H)	C(CC[6a]HO)(CH3)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCO)(OC)(H)	C(CC[6a]HO)(CH3)(O)	H(CC[6a]CO)	107.7760	0.000	1	107.7760	0.000	1	107.2067	6.153	3	107.5698	2.254	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:4:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CCO)(OC)(H)	C(CC[6a]HO)(CN[5a]HH)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCO)(OC)(H)	C(CC[6a]HO)(CN[5a]HH)(O)	H(CC[6a]CO)	109.3530	0.000	1	109.3530	0.000	1	107.2067	6.153	3	107.5698	2.254	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:4:1:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CCO)(OH)(H)	C(CC[6a]HO)(CCHH)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCO)(OH)(H)	C(CC[6a]HO)(CCHH)(O)	H(CC[6a]CO)	104.4910	0.000	1	104.4910	0.000	1	107.2067	6.153	3	107.5698	2.254	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:4:1:	4:	N[5a]-3:C-3:O-2:H-1:	C[5]-4:C-4:O-1:	C-4:	C(N[5a]C[5a]N[5a])(CC[5]O)(OC[6a])(H)	C(C[5]C[5]2Fe)(CN[5a]HO)(O)	H(CN[5a]CO)	C(N[5a]C[5a]N[5a])(CC[5]O)(OC[6a])(H)	C(C[5]C[5]2Fe)(CN[5a]HO)(O)	H(CN[5a]CO)	109.9380	0.000	1	109.9380	0.000	1	109.9380	0.000	1	107.5698	2.254	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:4:2:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-4:C-2:	C-4:	C(C[6a]C[6a]2)(CCC)(OH)(H)	C(CC[6a]HO)(CHHO)(CC)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCC)(OH)(H)	C(CC[6a]HO)(CHHO)(CC)	H(CC[6a]CO)	108.1270	0.000	1	108.1270	0.000	1	108.1270	0.000	1	107.9419	0.250	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:4:2:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-4:N-2:	C-4:	C(C[6a]C[6a]2)(CCN)(OH)(H)	C(CC[6a]HO)(CF3)(NN)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CCN)(OH)(H)	C(CC[6a]HO)(CF3)(NN)	H(CC[6a]CO)	108.0420	0.000	1	108.0420	0.000	1	108.0420	0.000	1	107.9419	0.250	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:4:2:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:Si-4:C-2:	C-4:	C(C[6a]C[6a]2)(CSiC)(OH)(H)	C(CC[6a]HO)(SiC3)(CC)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CSiC)(OH)(H)	C(CC[6a]HO)(SiC3)(CC)	H(CC[6a]CO)	107.7500	0.655	5	107.7500	0.429	5	107.8933	0.364	7	107.9419	0.250	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:4:2:	4:	C[6a]-3:C-3:O-2:H-1:	C-4:Si-4:C-2:	C-4:	C(C[6a]C[6a]2)(CSiC)(OZr)(H)	C(CC[6a]HO)(SiC3)(CC)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CSiC)(OZr)(H)	C(CC[6a]HO)(SiC3)(CC)	H(CC[6a]CO)	108.2515	0.333	2	108.2515	0.111	2	107.8933	0.364	7	107.9419	0.250	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:4:2:	4:	C[6a]-3:C-3:S-2:H-1:	C-4:C-4:N-2:	C-4:	C(C[6a]C[6a]2)(CCN)(SC)(H)	C(CC[6a]HS)(CH3)(NO)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CCN)(SC)(H)	C(CC[6a]HS)(CH3)(NO)	H(CC[6a]CS)	107.9970	0.000	1	107.9970	0.000	1	107.9970	0.000	1	107.9419	0.250	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:4:3:	4:	C-3:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(CCO)(OH)(H)	C(CCHO)(CH3)(CCH)	H(CCCO)	C(CCC)(CCO)(OH)(H)	C(CCHO)(CH3)(CCH)	H(CCCO)	108.9550	0.000	1	108.9550	0.000	1	108.9550	0.000	1	108.1028	10.805	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:4:3:	4:	C-3:C-3:O-2:H-1:	C-4:Si-4:C-3:	C-4:	C(CSiC)(CNO)(OH)(H)	C(CCHO)(SiC3)(CCH)	H(CCCO)	C(CSiC)(CNO)(OH)(H)	C(CCHO)(SiC3)(CCH)	H(CCCO)	110.6420	0.000	1	110.6420	0.000	1	110.6420	0.000	1	108.1028	10.805	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:4:3:	4:	C-3:C-3:O-2:H-1:	P-4:C-4:C-3:	C-4:	C(CIrC)(CCP)(OH)(H)	C(PC[6a]3)(CCHO)(CIrH)	H(CCCO)	C(CIrC)(CCP)(OH)(H)	C(PC[6a]3)(CCHO)(CIrH)	H(CCCO)	102.4730	0.000	1	102.4730	0.000	1	102.4730	0.000	1	108.1028	10.805	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:4:3:	4:	C[6a]-3:C-3:N-2:H-1:	C-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(NC)(H)	C(CC[6a]HN)(CH3)(CCH)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CCC)(NC)(H)	C(CC[6a]HN)(CH3)(CCH)	H(CC[6a]CN)	110.1830	0.000	1	110.1830	0.000	1	110.1830	0.000	1	108.1028	10.805	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:2:1:	4:4:3:	4:	C[6a]-3:C-3:O-2:H-1:	C[6]-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6]C)(OH)(H)	C(C[6]C[6]2H)(CC[6a]HO)(CCH)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CC[6]C)(OH)(H)	C(C[6]C[6]2H)(CC[6a]HO)(CCH)	H(CC[6a]CO)	108.2610	0.000	1	108.2610	0.000	1	108.2610	0.000	1	108.1028	10.805	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	2:4:1:	4:	C-3:C-3:N-3:H-1:	O-2:C-4:O-1:	C-4:	C(CHH)(COO)(NCC)(H)	C(OGa[5])(CCHN)(O)	H(CCCN)	C(CHH)(COO)(NCC)(H)	C(OGa[5])(CCHN)(O)	H(CCCN)	106.0830	0.000	1	106.0830	0.000	1	106.0830	0.000	1	106.0830	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	2:4:4:	4:	C-3:C-3:C-3:H-1:	N-2:C-4:C-4:	C-4:	C(CC[6a]N)(CCN)(COO)(H)	C(NC[6a])(CCCH)(CF3)	H(CC3)	C(CC[6a]N)(CCN)(COO)(H)	C(NC[6a])(CCCH)(CF3)	H(CC3)	109.6280	0.000	1	109.6280	0.000	1	109.6280	0.000	1	109.6280	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:2:4:	4:	C-3:C-3:C-3:H-1:	C[5]-3:S-2:C-4:	C-4:	C(CC[5]S)(COO)2(H)	C(C[5]C[5,6a]2)(SC[6a])(CCCH)	H(CC3)	C(CC[5]S)(COO)2(H)	C(C[5]C[5,6a]2)(SC[6a])(CCCH)	H(CC3)	110.9530	0.000	1	110.9530	0.000	1	110.9530	0.000	1	107.2288	3.520	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:2:4:	4:	C-3:C-3:C-3:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]C)(CC[6a]N)(CCO)(H)	C(C[6a]C[6a]2)(NC[6a])(CCCH)	H(CC3)	C(CC[6a]C)(CC[6a]N)(CCO)(H)	C(C[6a]C[6a]2)(NC[6a])(CCCH)	H(CC3)	106.6310	0.262	2	106.6310	0.068	2	106.6453	0.145	4	107.2288	3.520	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:2:4:	4:	C-3:C-3:C-3:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]C[5])(CC[6a]N)(COO)(H)	C(C[6a]C[6a]2)(NC[6a])(CCCH)	H(CC3)	C(CC[6a]C[5])(CC[6a]N)(COO)(H)	C(C[6a]C[6a]2)(NC[6a])(CCCH)	H(CC3)	106.6595	0.606	2	106.6595	0.367	2	106.6453	0.145	4	107.2288	3.520	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:2:4:	4:	C-3:C-3:N-3:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]N)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NC[6a])(CCHN)	H(CCCN)	C(CC[6a]N)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NC[6a])(CCHN)	H(CCCN)	105.8390	0.000	1	105.8390	0.000	1	105.8390	0.000	1	107.2288	3.520	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:3:4:	4:	C-3:C-3:C-3:H-1:	B[5]-3:C-3:C-4:	C-4:	C(CB[5]C)(CCH)2(H)	C(B[5]O[5]2)(CC[3]H)(CCCH)	H(CC3)	C(CB[5]C)(CCH)2(H)	C(B[5]O[5]2)(CC[3]H)(CCCH)	H(CC3)	108.2750	0.000	1	108.2750	0.000	1	108.1247	0.017	3	107.4085	1.500	24	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:3:4:	4:	C-3:C-3:C-3:H-1:	B[5]-3:C-3:C-4:	C-4:	C(CB[5]C)2(CCH)(H)	C(B[5]O[5]2)(CC[3]H)(CCCH)	H(CC3)	C(CB[5]C)2(CCH)(H)	C(B[5]O[5]2)(CC[3]H)(CCCH)	H(CC3)	108.0495	0.012	2	108.0495	0.000	2	108.1247	0.017	3	107.4085	1.500	24	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:3:4:	4:	C-3:C-3:C-3:H-1:	C[5]-3:C[6a]-3:C-4:	C-4:	C(CC[6a]C[5])(CC[6a]N)(COO)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCCH)	H(CC3)	C(CC[6a]C[5])(CC[6a]N)(COO)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCCH)	H(CC3)	106.6580	0.617	2	106.6580	0.380	2	106.6580	0.380	2	107.4085	1.500	24	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:3:4:	4:	C-3:C-3:C-3:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CCH)2(H)	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	H(CC3)	C(CC[6a]C)(CCH)2(H)	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	H(CC3)	108.2778	0.174	5	108.2778	0.030	5	107.7761	0.296	17	107.4085	1.500	24	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:3:4:	4:	C-3:C-3:C-3:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CC[6a]N)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]C)(CCCH)	H(CC3)	C(CC[6a]C)(CC[6a]N)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]C)(CCCH)	H(CC3)	106.6295	0.269	2	106.6295	0.073	2	107.7761	0.296	17	107.4085	1.500	24	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:3:4:	4:	C-3:C-3:C-3:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)2(CCH)(H)	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	H(CC3)	C(CC[6a]C)2(CCH)(H)	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	H(CC3)	107.8531	0.264	7	107.8531	0.070	7	107.7761	0.296	17	107.4085	1.500	24	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:3:4:	4:	C-3:C-3:C-3:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)3(H)	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	H(CC3)	C(CC[6a]C)3(H)	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	H(CC3)	107.5247	0.027	3	107.5247	0.001	3	107.7761	0.296	17	107.4085	1.500	24	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:3:4:	4:	C-3:C-3:C-3:H-1:	C[6a]-3:C[4]-3:C-4:	C-4:	C(CC[6a]C[4])(CNN)(COO)(H)	C(C[6a]C[6a]2)(C[4]C[4]2)(CCCH)	H(CC3)	C(CC[6a]C[4])(CNN)(COO)(H)	C(C[6a]C[6a]2)(C[4]C[4]2)(CCCH)	H(CC3)	104.5110	0.000	1	104.5110	0.000	1	104.5110	0.000	1	107.4085	1.500	24	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:3:4:	4:	C-3:C-3:C-3:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(CCN)(COO)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)	H(CC3)	C(CC[6a]N)(CCN)(COO)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)	H(CC3)	103.4100	0.000	1	103.4100	0.000	1	103.4100	0.000	1	107.4085	1.500	24	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C-3:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CB[5]C)(CCH)2(H)	C(CC[3]H)(CCCH)(H)	H(CC3)	C(CB[5]C)(CCH)2(H)	C(CC[3]H)(CCCH)(H)	H(CC3)	108.3070	0.038	2	108.3070	0.001	2	108.3539	0.255	23	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C-3:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CB[5]C)2(CCH)(H)	C(CC[3]H)(CCCH)(H)	H(CC3)	C(CB[5]C)2(CCH)(H)	C(CC[3]H)(CCCH)(H)	H(CC3)	108.0500	0.000	1	108.0500	0.000	1	108.3539	0.255	23	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C-3:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCC)(CCH)2(H)	C(CBiSi)(CCCH)(H)	H(CC3)	C(CCC)(CCH)2(H)	C(CBiSi)(CCCH)(H)	H(CC3)	108.9560	0.165	2	108.9560	0.027	2	108.3539	0.255	23	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C-3:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)3(H)	C(CC[3]H)(CCCH)(H)	H(CC3)	C(CCH)3(H)	C(CC[3]H)(CCCH)(H)	H(CC3)	108.2900	0.054	2	108.2900	0.003	2	108.3539	0.255	23	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C-3:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)3(H)	C(CN[5a]C)(CCCH)(H)	H(CC3)	C(CCH)3(H)	C(CN[5a]C)(CCCH)(H)	H(CC3)	110.1840	0.000	1	110.1840	0.000	1	108.3539	0.255	23	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C-3:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)3(H)	C(CN[5a]C[3])(CCCH)(H)	H(CC3)	C(CCH)3(H)	C(CN[5a]C[3])(CCCH)(H)	H(CC3)	108.3460	0.000	1	108.3460	0.000	1	108.3539	0.255	23	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C-3:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CC[6a]C)(CCH)2(H)	C(CC[3]H)(CCCH)(H)	H(CC3)	C(CC[6a]C)(CCH)2(H)	C(CC[3]H)(CCCH)(H)	H(CC3)	108.2969	0.148	10	108.2969	0.022	10	108.3539	0.255	23	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C-3:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CC[6a]C)2(CCH)(H)	C(CC[3]H)(CCCH)(H)	H(CC3)	C(CC[6a]C)2(CCH)(H)	C(CC[3]H)(CCCH)(H)	H(CC3)	107.8710	0.281	4	107.8710	0.079	4	108.3539	0.255	23	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C-3:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]C)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]C)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	108.2800	0.040	2	108.2800	0.002	2	108.8986	2.817	7	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C-3:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CNO)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]O)(CNO)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	105.7960	0.000	1	105.7960	0.000	1	108.8986	2.817	7	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C-3:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)3(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]O)3(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	109.9835	0.775	4	109.9835	0.600	4	108.8986	2.817	7	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C-3:C-3:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]O)(CNO)2(H)	C(NC[6a]C)(CCCH)(O)	H(CC3)	C(CC[6a]O)(CNO)2(H)	C(NC[6a]C)(CCCH)(O)	H(CC3)	105.8640	0.000	1	105.8640	0.000	1	105.8640	0.000	1	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C-3:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(CCN)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	C(CCH)(CCN)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	107.0860	0.000	1	107.0860	0.000	1	107.6213	0.752	3	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C-3:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)(COO)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	C(CCH)(COO)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	108.6220	0.000	1	108.6220	0.000	1	107.6213	0.752	3	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C-3:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCH)2(NCS)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	C(CCH)2(NCS)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	107.1560	0.000	1	107.1560	0.000	1	107.6213	0.752	3	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C-3:C-3:N-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]C)(CC[6a]O)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	C(CC[6a]C)(CC[6a]O)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	109.0180	0.000	1	109.0180	0.000	1	109.0180	0.000	1	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C-3:N-3:C-3:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CC[6a]C)(NC[6a]C)(CN[6]O)(H)	C(N[6]C[6]2)(CCHN)(O)	H(CCCN)	C(CC[6a]C)(NC[6a]C)(CN[6]O)(H)	C(N[6]C[6]2)(CCHN)(O)	H(CCCN)	107.5170	0.000	1	107.5170	0.000	1	107.5170	0.000	1	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C-3:N-3:N-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(NC[5a]H)2(H)	C(C[6a]C[6a]2)(CHNN)(O)	H(CCNN)	C(CC[6a]O)(NC[5a]H)2(H)	C(C[6a]C[6a]2)(CHNN)(O)	H(CCNN)	108.8230	0.000	1	108.8230	0.000	1	108.8230	0.000	1	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C[5a]-3:C-3:C-3:H-1:	C[5]-3:C-4:H-1:	C-4:	C(C[5a]C[5a]O[5a])(CC[5]H)(CCC)(H)	C(C[5]C[5]O[5])(CC[5a]CH)(H)	H(CC[5a]CC)	C(C[5a]C[5a]O[5a])(CC[5]H)(CCC)(H)	C(C[5]C[5]O[5])(CC[5a]CH)(H)	H(CC[5a]CC)	108.5510	0.000	1	108.5510	0.000	1	108.5510	0.000	1	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C[5a]-3:C-3:N-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NHS)(H)	C(C[6a]C[6a]2)(CC[5a]HN)(O)	H(CC[5a]CN)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NHS)(H)	C(C[6a]C[6a]2)(CC[5a]HN)(O)	H(CC[5a]CN)	108.4650	0.000	1	108.4650	0.000	1	108.4650	0.000	1	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C[5a]-3:C[5a]-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])2(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[5a]2H)(O)	H(CC[5a]2C)	C(C[5a]C[5a,6a]C[5a])2(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[5a]2H)(O)	H(CC[5a]2C)	107.3460	0.000	2	107.3460	0.000	2	106.6247	1.561	3	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C[5a]-3:C[5a]-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5a]C[5a]2)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[5a]2H)(O)	H(CC[5a]2C)	C(C[5a]C[5a]2)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[5a]2H)(O)	H(CC[5a]2C)	105.1820	0.000	1	105.1820	0.000	1	106.6247	1.561	3	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C[6]-3:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]C[6]2)(CC[6a]O)(CNO)(H)	C(C[6a]C[6a]2)(CC[6]CH)(O)	H(CC[6]CC)	C(C[6]C[6]2)(CC[6a]O)(CNO)(H)	C(C[6a]C[6a]2)(CC[6]CH)(O)	H(CC[6]CC)	106.8590	0.181	4	106.8590	0.033	4	106.8590	0.033	4	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C[6]-3:C[6]-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]C[6]2)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6]2H)(O)	H(CC[6]2C)	C(C[6]C[6]2)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6]2H)(O)	H(CC[6]2C)	107.9480	0.000	1	107.9480	0.000	1	107.9480	0.000	1	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	106.5820	0.000	1	106.5820	0.000	1	106.9725	0.305	2	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]O)(CC[3]S)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]O)(CC[3]S)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	107.3630	0.000	1	107.3630	0.000	1	106.9725	0.305	2	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C[6a]-3:C-3:C-3:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	H(CC[6a]CC)	105.8928	0.570	13	105.8928	0.325	13	105.8928	0.325	13	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C[6a]-3:C-3:C-3:H-1:	N[6]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[6]O)2(H)	C(N[6]C[6]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CN[6]O)2(H)	C(N[6]C[6]2)(CC[6a]CH)(O)	H(CC[6a]CC)	109.2910	0.025	2	109.2910	0.001	2	109.2910	0.001	2	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	H(CC[6a]CN)	107.8715	2.699	6	107.8715	7.286	6	108.4719	4.399	11	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	H(CC[6a]CN)	109.5572	0.216	4	109.5572	0.047	4	108.4719	4.399	11	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	H(CC[6a]CN)	107.7330	0.000	1	107.7330	0.000	1	108.4719	4.399	11	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C[6a]-3:C-3:N-3:H-1:	N[6]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[6]O)(NP[5]H)(H)	C(N[6]C[6]2)(CC[6a]HN)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CN[6]O)(NP[5]H)(H)	C(N[6]C[6]2)(CC[6a]HN)(O)	H(CC[6a]CN)	108.9440	0.000	1	108.9440	0.000	1	108.9440	0.000	1	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(O)	H(CC[6a]2C)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(O)	H(CC[6a]2C)	107.2747	0.205	6	107.2747	0.042	6	107.1774	0.050	12	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(O)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(O)	H(CC[6a]2C)	107.0802	0.212	6	107.0802	0.045	6	107.1774	0.050	12	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CN[5]O)(H)	C(N[5]C[5]2)(CC[6a]2H)(O)	H(CC[6a]2C)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CN[5]O)(H)	C(N[5]C[5]2)(CC[6a]2H)(O)	H(CC[6a]2C)	105.0800	0.000	1	105.0800	0.000	1	107.2588	1.610	5	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)2(CN[5]O)(H)	C(N[5]C[5,6a]C[5])(CC[6a]2H)(O)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CN[5]O)(H)	C(N[5]C[5,6a]C[5])(CC[6a]2H)(O)	H(CC[6a]2C)	107.6350	0.185	2	107.6350	0.034	2	107.2588	1.610	5	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)2(CN[5]O)(H)	C(N[5]C[5]2)(CC[6a]2H)(O)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CN[5]O)(H)	C(N[5]C[5]2)(CC[6a]2H)(O)	H(CC[6a]2C)	107.9720	0.600	2	107.9720	0.360	2	107.2588	1.610	5	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	N[6]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)2(CN[6]O)(H)	C(N[6]C[6]2)(CC[6a]2H)(O)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CN[6]O)(H)	C(N[6]C[6]2)(CC[6a]2H)(O)	H(CC[6a]2C)	107.5760	0.000	1	107.5760	0.000	1	107.5760	0.000	1	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	N[5a]-3:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(N[5a]C[5a]N[5a])(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(O)	H(CN[5a]CC)	C(N[5a]C[5a]N[5a])(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(O)	H(CN[5a]CC)	107.9655	0.164	4	107.9655	0.027	4	107.9655	0.027	4	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	N[5a]-3:N[5a]-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(N[5a]C[5a,6a]N[5a])(N[5a]C[5a]N[5a])(CC[6a]O)(H)	C(C[6a]C[6a]2)(CN[5a]2H)(O)	H(CN[5a]2C)	C(N[5a]C[5a,6a]N[5a])(N[5a]C[5a]N[5a])(CC[6a]O)(H)	C(C[6a]C[6a]2)(CN[5a]2H)(O)	H(CN[5a]2C)	107.3040	0.136	2	107.3040	0.018	2	107.3040	0.018	2	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:1:	4:	P-3:P-3:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(PC[6a]2)2(CCH)(H)	C(CC[6a]N)(CHPP)(H)	H(CCPP)	C(PC[6a]2)2(CCH)(H)	C(CC[6a]N)(CHPP)(H)	H(CCPP)	108.5020	0.000	1	108.5020	0.000	1	108.5020	0.000	1	107.6934	1.787	101	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:2:	4:	C-3:C-3:N-3:H-1:	C[6a]-3:C-4:C-2:	C-4:	C(CC[6a]C)(CC[6a]O)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(CC)	H(CCCN)	C(CC[6a]C)(CC[6a]O)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(CC)	H(CCCN)	109.0480	0.000	1	109.0480	0.000	1	109.0480	0.000	1	107.6810	1.816	3	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:2:	4:	C-3:N-3:C-3:H-1:	C[6a]-3:C-4:C-2:	C-4:	C(CC[6a]C)(NC[6a]C)(CN[6]O)(H)	C(C[6a]C[6a]2)(CCHN)(CC)	H(CCCN)	C(CC[6a]C)(NC[6a]C)(CN[6]O)(H)	C(C[6a]C[6a]2)(CCHN)(CC)	H(CCCN)	107.6410	0.000	1	107.6410	0.000	1	107.6410	0.000	1	107.6810	1.816	3	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:2:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C[5a]-3:C-4:O-2:	C-4:	C(C[6a]C[6a]2)2(CC[5a]O)(H)	C(C[5a]C[5a]2)(CC[6a]2H)(ORh)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CC[5a]O)(H)	C(C[5a]C[5a]2)(CC[6a]2H)(ORh)	H(CC[6a]2C)	106.3540	0.000	1	106.3540	0.000	1	106.3540	0.000	1	107.6810	1.816	3	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:3:	4:	C-3:C-3:C-3:H-1:	C-3:C-4:C-3:	C-4:	C(CCC)(COO)2(H)	C(CC[6a]H)(CCCH)(CHO)	H(CC3)	C(CCC)(COO)2(H)	C(CC[6a]H)(CCCH)(CHO)	H(CC3)	107.4310	0.000	1	107.4310	0.000	1	107.4310	0.000	1	107.2824	3.193	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:3:	4:	C-3:C-3:C-3:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CCN)2(H)	C(C[6a]C[6a]2)(CCCH)(CAlH)	H(CC3)	C(CC[6a]C)(CCN)2(H)	C(C[6a]C[6a]2)(CCCH)(CAlH)	H(CC3)	108.7460	0.000	1	108.7460	0.000	1	108.5110	0.110	2	107.2824	3.193	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:3:	4:	C-3:C-3:C-3:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(CCH)	H(CC3)	C(CC[6a]C)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(CCH)	H(CC3)	108.2760	0.000	1	108.2760	0.000	1	108.5110	0.110	2	107.2824	3.193	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:3:	4:	C-3:C-3:C-3:H-1:	C[6a]-3:C-4:N-3:	C-4:	C(CC[6a]N)(CCN)2(H)	C(C[6a]C[6a]2)(CCCH)(NReH)	H(CC3)	C(CC[6a]N)(CCN)2(H)	C(C[6a]C[6a]2)(CCCH)(NReH)	H(CC3)	108.9180	0.000	1	108.9180	0.000	1	108.9180	0.000	1	107.2824	3.193	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:3:	4:	C-3:C-3:C-3:H-1:	N[5a]-3:C-4:C-3:	C-4:	C(CN[5a]C)(CCH)2(H)	C(N[5a]C[5a]2)(CCCH)(CCH)	H(CC3)	C(CN[5a]C)(CCH)2(H)	C(N[5a]C[5a]2)(CCCH)(CCH)	H(CC3)	112.3090	0.000	1	112.3090	0.000	1	112.3090	0.000	1	107.2824	3.193	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:3:	4:	C-3:C-3:N-3:H-1:	S-3:C-4:C-3:	C-4:	C(CCS)(COO)(NHS)(H)	C(SC[5x3,5x5,20x6]Co)(CCHN)(COO)	H(CCCN)	C(CCS)(COO)(NHS)(H)	C(SC[5x3,5x5,20x6]Co)(CCHN)(COO)	H(CCCN)	106.9890	0.000	1	106.9890	0.000	1	106.9890	0.000	1	107.2824	3.193	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:3:	4:	C[6]-3:N[5]-3:C-3:H-1:	C[6a]-3:C-4:N-3:	C-4:	C(C[6]C[6]N[6])(N[5]C[5]2)(CC[6a]N)(H)	C(C[6a]C[6a]2)(CC[6]N[5]H)(NRuH)	H(CC[6]N[5]C)	C(C[6]C[6]N[6])(N[5]C[5]2)(CC[6a]N)(H)	C(C[6a]C[6a]2)(CC[6]N[5]H)(NRuH)	H(CC[6]N[5]C)	108.8310	0.000	1	108.8310	0.000	1	108.8310	0.000	1	107.2824	3.193	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:3:	4:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6a]C)(CCN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]C)(CCN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)	H(CC[6a]CC)	107.3950	0.000	1	107.3950	0.000	1	107.3950	0.000	1	107.2824	3.193	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:3:	4:	C[6a]-3:C-3:C-3:H-1:	N[5]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CN[5]C)(CCC)(H)	C(N[5]C[5]2)(CC[6a]CH)(CCC)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CN[5]C)(CCC)(H)	C(N[5]C[5]2)(CC[6a]CH)(CCC)	H(CC[6a]CC)	104.2500	0.000	1	104.2500	0.000	1	104.2500	0.000	1	107.2824	3.193	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:3:	4:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6a]C)(NCO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]C)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CC[6a]C)(NCO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]C)	H(CC[6a]CN)	106.6360	0.675	2	106.6360	0.455	2	107.0930	0.511	5	107.2824	3.193	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:3:	4:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6a]C)(NC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]C)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CC[6a]C)(NC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]C)	H(CC[6a]CN)	107.3977	0.668	3	107.3977	0.446	3	107.0930	0.511	5	107.2824	3.193	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:3:	4:	C[6a]-3:C-3:O-3:H-1:	C[6a]-3:C-4:N-3:	C-4:	C(C[6a]C[6a]2)(CC[6a]N)(ONi2)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NNiO)	H(CC[6a]CO)	C(C[6a]C[6a]2)(CC[6a]N)(ONi2)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NNiO)	H(CC[6a]CO)	107.1795	0.066	2	107.1795	0.004	2	107.1795	0.004	2	107.2824	3.193	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:3:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]2)2(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CClN)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CClN)	H(CC[6a]2C)	106.3110	0.000	1	106.3110	0.000	1	105.1543	1.022	3	107.2824	3.193	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:3:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]2)2(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]Br)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]Br)	H(CC[6a]2C)	104.4390	0.000	1	104.4390	0.000	1	105.1543	1.022	3	107.2824	3.193	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:3:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]2)2(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]Cl)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]Cl)	H(CC[6a]2C)	104.7130	0.000	1	104.7130	0.000	1	105.1543	1.022	3	107.2824	3.193	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:3:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	N[5a]-3:C-4:C-3:	C-4:	C(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CN[5a]C)(H)	C(N[5a]C[5a,6a]C[5a])(CC[6a]2H)(CCC)	H(CC[6a]2C)	C(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CN[5a]C)(H)	C(N[5a]C[5a,6a]C[5a])(CC[6a]2H)(CCC)	H(CC[6a]2C)	107.2170	0.000	1	107.2170	0.000	1	107.2170	0.000	1	107.2824	3.193	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:4:	4:	C-3:C-3:C-3:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(COO)2(H)	C(CC[5a]H)(CCCH)(CHHN)	H(CC3)	C(CCC)(COO)2(H)	C(CC[5a]H)(CCCH)(CHHN)	H(CC3)	106.8620	0.000	1	106.8620	0.000	1	106.9220	0.007	2	108.1151	0.945	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:4:	4:	C-3:C-3:C-3:H-1:	C-3:C-4:C-4:	C-4:	C(CCC)(COO)2(H)	C(CC[6a]H)(CCCH)(CC3)	H(CC3)	C(CCC)(COO)2(H)	C(CC[6a]H)(CCCH)(CC3)	H(CC3)	106.9820	0.000	1	106.9820	0.000	1	106.9220	0.007	2	108.1151	0.945	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:4:	4:	C-3:C-3:C-3:H-1:	N-3:C-4:C-4:	C-4:	C(CC[6a]C)(CCN)2(H)	C(NC[6a]Al)(CCCH)(CH3)	H(CC3)	C(CC[6a]C)(CCN)2(H)	C(NC[6a]Al)(CCCH)(CH3)	H(CC3)	108.7915	0.028	2	108.7915	0.001	2	108.8792	0.011	4	108.1151	0.945	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:4:	4:	C-3:C-3:C-3:H-1:	N-3:C-4:C-4:	C-4:	C(CC[6a]N)(CCN)2(H)	C(NC[6a]Re)(CCCH)(CH3)	H(CC3)	C(CC[6a]N)(CCN)2(H)	C(NC[6a]Re)(CCCH)(CH3)	H(CC3)	108.9670	0.033	2	108.9670	0.001	2	108.8792	0.011	4	108.1151	0.945	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	3:4:4:	4:	C[6a]-3:C-3:C-3:H-1:	C[3]-3:C-4:S-4:	C-4:	C(C[6a]C[6a]2)(CC[6a]O)(CC[3]S)(H)	C(C[3]C[3]2)(CC[6a]CH)(SC[6a]OO)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]O)(CC[3]S)(H)	C(C[3]C[3]2)(CC[6a]CH)(SC[6a]OO)	H(CC[6a]CC)	107.4450	0.000	1	107.4450	0.000	1	107.4450	0.000	1	108.1151	0.945	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:1:1:	4:	C-3:C-3:C-3:H-1:	C-4:C-1:H-1:	C-4:	C(CCH)2(CCO)(H)	C(CCCH)(C)(H)	H(CC3)	C(CCH)2(CCO)(H)	C(CCCH)(C)(H)	H(CC3)	103.5200	0.000	1	103.5200	0.000	1	103.5200	0.000	1	106.3990	9.479	22	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:1:1:	4:	C-3:C-3:N-3:H-1:	C-4:H-1:H-1:	C-4:	C(CHH)(COO)(NCC)(H)	C(CCHN)(H)2	H(CCCN)	C(CHH)(COO)(NCC)(H)	C(CCHN)(H)2	H(CCCN)	108.3340	0.000	1	108.3340	0.000	1	108.3340	0.000	1	106.3990	9.479	22	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:1:1:	4:	C-3:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:	C(CHO)(COO)(NCH)(H)	C(CCHN)(O)2	H(CCCN)	C(CHO)(COO)(NCH)(H)	C(CCHN)(O)2	H(CCCN)	109.4750	0.000	1	109.4750	0.000	1	109.4750	0.000	1	106.3990	9.479	22	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:1:1:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C-4:H-1:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHO)(H)	C(CC[5a]C[6a]H)(H)(O)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHO)(H)	C(CC[5a]C[6a]H)(H)(O)	H(CC[5a]C[6a]C)	106.1070	0.000	1	106.1070	0.000	1	106.1070	0.000	1	106.3990	9.479	22	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:1:1:	4:	C[6]-3:C[6]-3:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(C[6]C[6]2)2(CHH)(H)	C(CC[6]2H)(H)2	H(CC[6]2C)	C(C[6]C[6]2)2(CHH)(H)	C(CC[6]2H)(H)2	H(CC[6]2C)	106.6300	0.000	1	106.6300	0.000	1	106.6300	0.000	1	106.3990	9.479	22	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:1:1:	4:	C[6]-3:N-3:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(C[6]C[6]N[6])(NCuC)(CHH)(H)	C(CC[6]HN)(H)2	H(CC[6]CN)	C(C[6]C[6]N[6])(NCuC)(CHH)(H)	C(CC[6]HN)(H)2	H(CC[6]CN)	108.6260	0.000	1	108.6260	0.000	1	108.6260	0.000	1	106.3990	9.479	22	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:1:1:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(C[6a]C[6a]2)(CHH)2(H)	C(CC[6a]CH)(H)2	H(CC[6a]CC)	C(C[6a]C[6a]2)(CHH)2(H)	C(CC[6a]CH)(H)2	H(CC[6a]CC)	97.7902	0.092	2	97.7902	0.009	2	97.7902	0.009	2	106.3990	9.479	22	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:1:1:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(C[6a]C[6a]2)(COO)2(H)	C(CC[6a]CH)(O)2	H(CC[6a]CC)	C(C[6a]C[6a]2)(COO)2(H)	C(CC[6a]CH)(O)2	H(CC[6a]CC)	108.1070	0.004	2	108.1070	0.000	2	108.1070	0.000	2	106.3990	9.479	22	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:1:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(O)2	H(CC[6a]CN)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(O)2	H(CC[6a]CN)	108.0918	0.933	4	108.0918	0.871	4	108.0918	0.871	4	106.3990	9.479	22	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:1:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(C[6a]C[6a]2)2(COO)(H)	C(CC[6a]2H)(O)2	H(CC[6a]2C)	C(C[6a]C[6a]2)2(COO)(H)	C(CC[6a]2H)(O)2	H(CC[6a]2C)	106.6762	0.306	5	106.6762	0.094	5	106.6762	0.094	5	106.3990	9.479	22	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:1:1:	4:	N-3:C-3:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(NTcC)(CCN)(CHH)(H)	C(CCHN)(H)2	H(CCCN)	C(NTcC)(CCN)(CHH)(H)	C(CCHN)(H)2	H(CCCN)	108.2260	0.000	1	108.2260	0.000	1	108.2260	0.000	1	106.3990	9.479	22	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:1:1:	4:	N[5]-3:N[5]-3:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(N[5]C[5]2)2(COO)(H)	C(CN[5]2H)(O)2	H(CN[5]2C)	C(N[5]C[5]2)2(COO)(H)	C(CN[5]2H)(O)2	H(CN[5]2C)	106.3940	0.000	1	106.3940	0.000	1	106.3940	0.000	1	106.3990	9.479	22	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:1:1:	4:	N[6]-3:C-3:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(N[6]C[6]2)(CHH)(COO)(H)	C(CN[6]CH)(H)2	H(CN[6]CC)	C(N[6]C[6]2)(CHH)(COO)(H)	C(CN[6]CH)(H)2	H(CN[6]CC)	105.9230	0.000	1	105.9230	0.000	1	105.9230	0.000	1	106.3990	9.479	22	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCC)(CCH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CCC)(CCH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	107.4140	0.000	1	107.4140	0.000	1	107.2524	2.280	17	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCC)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	C(CCC)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	107.0920	0.322	5	107.0920	0.103	5	107.2524	2.280	17	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCH)2(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CCH)2(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	108.1180	0.000	1	108.1180	0.000	1	107.2524	2.280	17	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[3x6]O)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[3x6]O)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	108.1355	0.088	2	108.1355	0.008	2	107.2524	2.280	17	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]S)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[5]S)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	105.1415	0.100	2	105.1415	0.010	2	107.2524	2.280	17	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]C[4])(CNN)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]C[4])(CNN)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	104.6110	0.000	1	104.6110	0.000	1	107.2524	2.280	17	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]C[5])(CC[6a]N)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]C[5])(CC[6a]N)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	106.6670	0.622	2	106.6670	0.387	2	107.2524	2.280	17	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]N)(CCN)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]N)(CCN)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	110.9890	0.000	1	110.9890	0.000	1	107.2524	2.280	17	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CClC)(CCH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CClC)(CCH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	108.4055	0.021	2	108.4055	0.000	2	107.2524	2.280	17	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C-3:C-3:N-3:H-1:	C-4:O-2:H-1:	C-4:	C(CHO)(COO)(NCH)(H)	C(CCHN)(OH)(H)	H(CCCN)	C(CHO)(COO)(NCH)(H)	C(CCHN)(OH)(H)	H(CCCN)	109.4760	0.000	1	109.4760	0.000	1	109.4760	0.000	1	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCC)(COO)(NHS)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCC)(COO)(NHS)(H)	C(CCHN)(OC)(O)	H(CCCN)	111.4850	0.000	1	111.4850	0.000	1	106.7214	3.662	10	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCH)(COO)(NHS)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CCH)(COO)(NHS)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.5460	0.000	1	108.5460	0.000	1	106.7214	3.662	10	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCS)(COO)(NHS)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCS)(COO)(NHS)(H)	C(CCHN)(OC)(O)	H(CCCN)	106.9680	0.000	1	106.9680	0.000	1	106.7214	3.662	10	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(COO)2(NCS)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(COO)2(NCS)(H)	C(CCHN)(OC)(O)	H(CCCN)	105.7450	0.182	7	105.7450	0.033	7	106.7214	3.662	10	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C-3:N-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(COO)(NCH)2(H)	C(CHNN)(OC)(O)	H(CCNN)	C(COO)(NCH)2(H)	C(CHNN)(OC)(O)	H(CCNN)	106.5680	0.000	1	106.5680	0.000	1	106.5680	0.000	1	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[5]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6]C[5])(COO)2(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5,6]C[5])(COO)2(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	108.0375	0.006	2	108.0375	0.000	2	107.9738	0.078	9	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[5]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[5])(COO)2(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5,6a]C[5])(COO)2(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	107.5250	0.013	2	107.5250	0.000	2	107.9738	0.078	9	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[5]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2)(CCH)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5]2)(CCH)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	107.8830	0.000	1	107.8830	0.000	1	107.9738	0.078	9	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[5]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2)(COO)2(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5]2)(COO)2(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	108.1890	0.075	4	108.1890	0.006	4	107.9738	0.078	9	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[5]-3:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2)(NC[6a]H)(COO)(H)	C(CC[5]HN)(OC)(O)	H(CC[5]CN)	C(C[5]C[5]2)(NC[6a]H)(COO)(H)	C(CC[5]HN)(OC)(O)	H(CC[5]CN)	107.3620	0.000	1	107.3620	0.000	1	107.3620	0.000	1	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[5a]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)2(H)	C(CC[5a]CH)(OC)(O)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(COO)2(H)	C(CC[5a]CH)(OC)(O)	H(CC[5a]CC)	107.0400	0.735	5	107.0400	0.540	5	107.0631	1.317	26	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[5a]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a]2)(COO)2(H)	C(CC[5a]CH)(OC)(O)	H(CC[5a]CC)	C(C[5a]C[5a]2)(COO)2(H)	C(CC[5a]CH)(OC)(O)	H(CC[5a]CC)	105.3345	1.143	2	105.3345	1.307	2	107.0631	1.317	26	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[5a]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a]2)(COO)2(H)	C(CC[5a]CH)(OSn)(O)	H(CC[5a]CC)	C(C[5a]C[5a]2)(COO)2(H)	C(CC[5a]CH)(OSn)(O)	H(CC[5a]CC)	106.9340	0.203	4	106.9340	0.041	4	107.0631	1.317	26	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[5a]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a]N[5a])(COO)2(H)	C(CC[5a]CH)(OC)(O)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(COO)2(H)	C(CC[5a]CH)(OC)(O)	H(CC[5a]CC)	107.1029	1.394	11	107.1029	1.944	11	107.0631	1.317	26	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[5a]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a]S[5a])(COO)2(H)	C(CC[5a]CH)(OC)(O)	H(CC[5a]CC)	C(C[5a]C[5a]S[5a])(COO)2(H)	C(CC[5a]CH)(OC)(O)	H(CC[5a]CC)	107.9760	0.407	4	107.9760	0.166	4	107.0631	1.317	26	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[5a]-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)(NHS)(H)	C(CC[5a]HN)(OC)(O)	H(CC[5a]CN)	C(C[5a]C[5a,6a]C[5a])(COO)(NHS)(H)	C(CC[5a]HN)(OC)(O)	H(CC[5a]CN)	108.2780	0.000	1	108.2780	0.000	1	108.2780	0.000	1	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[5a]-3:C[5a]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])2(COO)(H)	C(CC[5a]2H)(OC)(O)	H(CC[5a]2C)	C(C[5a]C[5a,6a]C[5a])2(COO)(H)	C(CC[5a]2H)(OC)(O)	H(CC[5a]2C)	107.2040	0.000	1	107.2040	0.000	1	107.2040	0.000	1	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(COO)(H)	C(CC[5a]C[6a]H)(OC)(O)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(COO)(H)	C(CC[5a]C[6a]H)(OC)(O)	H(CC[5a]C[6a]C)	107.1440	0.000	1	107.1440	0.000	1	107.7165	0.656	2	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(COO)(H)	C(CC[5a]C[6a]H)(OC)(O)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(COO)(H)	C(CC[5a]C[6a]H)(OC)(O)	H(CC[5a]C[6a]C)	108.2890	0.000	1	108.2890	0.000	1	107.7165	0.656	2	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6a]C[6])(COO)2(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	C(C[6]C[6,6a]C[6])(COO)2(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	104.9650	0.020	2	104.9650	0.000	2	106.5924	2.298	5	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2)(CNO)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	C(C[6]C[6]2)(CNO)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	107.1850	0.000	1	107.1850	0.000	1	106.5924	2.298	5	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2)(COO)2(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	C(C[6]C[6]2)(COO)2(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	107.9235	0.018	2	107.9235	0.000	2	106.5924	2.298	5	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6]-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2)(COO)(NHS)(H)	C(CC[6]HN)(OC)(O)	H(CC[6]CN)	C(C[6]C[6]2)(COO)(NHS)(H)	C(CC[6]HN)(OC)(O)	H(CC[6]CN)	107.9900	0.000	1	107.9900	0.000	1	107.9900	0.000	1	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6]-3:C[6a]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]O[6])(C[6a]C[6a]2)(COO)(H)	C(CC[6a]C[6]H)(OC)(O)	H(CC[6a]C[6]C)	C(C[6]C[6]O[6])(C[6a]C[6a]2)(COO)(H)	C(CC[6a]C[6]H)(OC)(O)	H(CC[6a]C[6]C)	107.1530	0.000	1	107.1530	0.000	1	107.1530	0.000	1	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[5,6a]C[6a])(CCC)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(C[6a]C[5,6a]C[6a])(CCC)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	107.2900	0.000	1	107.2900	0.000	1	107.4186	1.133	62	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6,6a]C[6a])(COO)2(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(C[6a]C[6,6a]C[6a])(COO)2(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	107.7870	0.020	2	107.7870	0.000	2	107.4186	1.133	62	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CCN)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCN)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	107.6870	0.740	2	107.6870	0.547	2	107.4186	1.133	62	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CNO)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	108.6070	0.000	1	108.6070	0.000	1	107.4186	1.133	62	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CNS)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CNS)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	107.3330	0.000	1	107.3330	0.000	1	107.4186	1.133	62	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	105.8922	0.558	13	105.8922	0.311	13	107.4186	1.133	62	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)2(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(COO)2(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	107.8981	0.650	38	107.8981	0.422	38	107.4186	1.133	62	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)2(H)	C(CC[6a]CH)(ONi)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(COO)2(H)	C(CC[6a]CH)(ONi)(O)	H(CC[6a]CC)	105.8270	0.049	2	105.8270	0.002	2	107.4186	1.133	62	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]N[6a])(COO)2(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]N[6a])(COO)2(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	108.6980	0.055	2	108.6980	0.003	2	107.4186	1.133	62	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-2:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(NCH)(H)	C(CC[6a]HN)(CC)(H)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CCH)(NCH)(H)	C(CC[6a]HN)(CC)(H)	H(CC[6a]CN)	108.6330	2.531	2	108.6330	6.408	2	108.5138	2.205	4	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-2:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(NHS)(H)	C(CC[6a]HN)(CC)(H)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CCH)(NHS)(H)	C(CC[6a]HN)(CC)(H)	H(CC[6a]CN)	108.3945	0.388	2	108.3945	0.151	2	108.5138	2.205	4	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(NCC)(H)	C(CC[6a]HN)(OC)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(COO)(NCC)(H)	C(CC[6a]HN)(OC)(O)	H(CC[6a]CN)	107.1210	0.000	1	107.1210	0.000	1	108.1434	1.050	17	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(OC)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(OC)(O)	H(CC[6a]CN)	107.5706	0.957	7	107.5706	0.915	7	108.1434	1.050	17	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(OH)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(OH)(O)	H(CC[6a]CN)	107.8575	0.424	2	107.8575	0.179	2	108.1434	1.050	17	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(NHN)(H)	C(CC[6a]HN)(OC)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(COO)(NHN)(H)	C(CC[6a]HN)(OC)(O)	H(CC[6a]CN)	109.3043	0.834	3	109.3043	0.695	3	108.1434	1.050	17	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(NHS)(H)	C(CC[6a]HN)(OC)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(COO)(NHS)(H)	C(CC[6a]HN)(OC)(O)	H(CC[6a]CN)	108.4930	0.724	2	108.4930	0.524	2	108.1434	1.050	17	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(COO)(NHS)(H)	C(CC[6a]HN)(OH)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(COO)(NHS)(H)	C(CC[6a]HN)(OH)(O)	H(CC[6a]CN)	108.8540	0.639	2	108.8540	0.409	2	108.1434	1.050	17	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C[5]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)(H)	C(CC[6a]C[5]H)(OC)(O)	H(CC[6a]C[5]C)	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)(H)	C(CC[6a]C[5]H)(OC)(O)	H(CC[6a]C[5]C)	107.4550	0.000	1	107.4550	0.000	1	107.4550	0.000	1	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:N-2:O-1:	C-4:	C(C[6a]C[6a]2)2(CNO)(H)	C(CC[6a]2H)(NC[6a])(O)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CNO)(H)	C(CC[6a]2H)(NC[6a])(O)	H(CC[6a]2C)	107.6010	0.000	1	107.6010	0.000	1	107.6010	0.000	1	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(COO)(H)	C(CC[6a]2H)(OC)(O)	H(CC[6a]2C)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(COO)(H)	C(CC[6a]2H)(OC)(O)	H(CC[6a]2C)	106.7530	0.685	4	106.7530	0.470	4	106.9033	0.768	21	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)2(COO)(H)	C(CC[6a]2H)(OC)(O)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(COO)(H)	C(CC[6a]2H)(OC)(O)	H(CC[6a]2C)	106.6550	0.870	9	106.6550	0.757	9	106.9033	0.768	21	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)2(COO)(H)	C(CC[6a]2H)(OC[5])(O)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(COO)(H)	C(CC[6a]2H)(OC[5])(O)	H(CC[6a]2C)	108.8900	0.000	1	108.8900	0.000	1	106.9033	0.768	21	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)2(COO)(H)	C(CC[6a]2H)(OC[6a])(O)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(COO)(H)	C(CC[6a]2H)(OC[6a])(O)	H(CC[6a]2C)	107.0000	0.000	1	107.0000	0.000	1	106.9033	0.768	21	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)2(COO)(H)	C(CC[6a]2H)(OH)(O)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(COO)(H)	C(CC[6a]2H)(OH)(O)	H(CC[6a]2C)	106.9390	0.000	1	106.9390	0.000	1	106.9033	0.768	21	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)2(COO)(H)	C(CC[6a]2H)(OMn)(O)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(COO)(H)	C(CC[6a]2H)(OMn)(O)	H(CC[6a]2C)	107.2440	0.897	4	107.2440	0.804	4	106.9033	0.768	21	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)2(COO)(H)	C(CC[6a]2H)(ORe)(O)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(COO)(H)	C(CC[6a]2H)(ORe)(O)	H(CC[6a]2C)	106.2580	0.000	1	106.2580	0.000	1	106.9033	0.768	21	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	C(CC[6a]HN)(OC)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	C(CC[6a]HN)(OC)(O)	H(CC[6a]CN)	105.9730	0.000	1	105.9730	0.000	1	108.0165	2.473	12	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	C(CC[6a]HN)(OH)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	C(CC[6a]HN)(OH)(O)	H(CC[6a]CN)	106.0577	0.987	3	106.0577	0.973	3	108.0165	2.473	12	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(NC[6a]H)(COO)(H)	C(CC[6a]HN)(OC)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NC[6a]H)(COO)(H)	C(CC[6a]HN)(OC)(O)	H(CC[6a]CN)	108.6433	0.473	3	108.6433	0.224	3	108.0165	2.473	12	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(NNiC)(COO)(H)	C(CC[6a]HN)(ONi)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NNiC)(COO)(H)	C(CC[6a]HN)(ONi)(O)	H(CC[6a]CN)	109.2917	0.429	4	109.2917	0.184	4	108.0165	2.473	12	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(NZnC)(COO)(H)	C(CC[6a]HN)(OZn)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NZnC)(COO)(H)	C(CC[6a]HN)(OZn)(O)	H(CC[6a]CN)	108.9550	0.000	1	108.9550	0.000	1	108.0165	2.473	12	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:N[4]-3:C-3:H-1:	C-4:O-2:H-1:	C-4:	C(C[6a]C[6a]2)(N[4]C[4]2)(CHO)(H)	C(CC[6a]N[4]H)(OC)(H)	H(CC[6a]N[4]C)	C(C[6a]C[6a]2)(N[4]C[4]2)(CHO)(H)	C(CC[6a]N[4]H)(OC)(H)	H(CC[6a]N[4]C)	103.3850	0.000	1	103.3850	0.000	1	103.3850	0.000	1	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:N[6]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2)(COO)(H)	C(CC[6a]N[6]H)(OC)(O)	H(CC[6a]N[6]C)	C(C[6a]C[6a]2)(N[6]C[6]2)(COO)(H)	C(CC[6a]N[6]H)(OC)(O)	H(CC[6a]N[6]C)	107.9320	2.410	2	107.9320	5.807	2	107.9320	5.807	2	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	C[6a]-3:O-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(ONiH)(COO)(H)	C(CC[6a]HO)(ONi)(O)	H(CC[6a]CO)	C(C[6a]C[6a]2)(ONiH)(COO)(H)	C(CC[6a]HO)(ONi)(O)	H(CC[6a]CO)	108.8610	0.000	1	108.8610	0.000	1	108.8610	0.000	1	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	N-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6a]H)(COO)2(H)	C(CCHN)(OC)(O)	H(CCCN)	C(NC[6a]H)(COO)2(H)	C(CCHN)(OC)(O)	H(CCCN)	108.2595	0.026	2	108.2595	0.001	2	108.2595	0.001	2	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	N-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6a]H)(COO)(NCH)(H)	C(CHNN)(OC)(O)	H(CCNN)	C(NC[6a]H)(COO)(NCH)(H)	C(CHNN)(OC)(O)	H(CCNN)	108.9850	0.000	1	108.9850	0.000	1	108.9850	0.000	1	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	N[5]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]2)(CCH)(COO)(H)	C(CN[5]CH)(OIr)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CCH)(COO)(H)	C(CN[5]CH)(OIr)(O)	H(CN[5]CC)	107.2520	0.000	1	107.2520	0.000	1	107.2520	0.000	1	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	N[5]-3:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]2)(NC[6a]H)(COO)(H)	C(CN[5]HN)(OC)(O)	H(CN[5]CN)	C(N[5]C[5]2)(NC[6a]H)(COO)(H)	C(CN[5]HN)(OC)(O)	H(CN[5]CN)	107.7160	0.054	2	107.7160	0.003	2	107.7160	0.003	2	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	N[5]-3:N[5]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]N[5])2(COO)(H)	C(CN[5]2H)(OFe)(O)	H(CN[5]2C)	C(N[5]C[5]N[5])2(COO)(H)	C(CN[5]2H)(OFe)(O)	H(CN[5]2C)	106.1070	0.000	1	106.1070	0.000	1	108.1799	0.753	30	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	N[5]-3:N[5]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]N[5])2(COO)(H)	C(CN[5]2H)(OIr)(O)	H(CN[5]2C)	C(N[5]C[5]N[5])2(COO)(H)	C(CN[5]2H)(OIr)(O)	H(CN[5]2C)	108.8580	0.000	1	108.8580	0.000	1	108.1799	0.753	30	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	N[5]-3:N[5]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]N[5])2(COO)(H)	C(CN[5]2H)(OMn)(O)	H(CN[5]2C)	C(N[5]C[5]N[5])2(COO)(H)	C(CN[5]2H)(OMn)(O)	H(CN[5]2C)	107.9817	1.615	3	107.9817	2.610	3	108.1799	0.753	30	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	N[5]-3:N[5]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]N[5])2(COO)(H)	C(CN[5]2H)(OMo)(O)	H(CN[5]2C)	C(N[5]C[5]N[5])2(COO)(H)	C(CN[5]2H)(OMo)(O)	H(CN[5]2C)	108.5825	0.463	2	108.5825	0.215	2	108.1799	0.753	30	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	N[5]-3:N[5]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]N[5])2(COO)(H)	C(CN[5]2H)(ONi)(O)	H(CN[5]2C)	C(N[5]C[5]N[5])2(COO)(H)	C(CN[5]2H)(ONi)(O)	H(CN[5]2C)	107.9170	1.727	2	107.9170	2.982	2	108.1799	0.753	30	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	N[5]-3:N[5]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]N[5])2(COO)(H)	C(CN[5]2H)(ORe)(O)	H(CN[5]2C)	C(N[5]C[5]N[5])2(COO)(H)	C(CN[5]2H)(ORe)(O)	H(CN[5]2C)	109.1642	0.245	4	109.1642	0.060	4	108.1799	0.753	30	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	N[5]-3:N[5]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]N[5])2(COO)(H)	C(CN[5]2H)(ORu)(O)	H(CN[5]2C)	C(N[5]C[5]N[5])2(COO)(H)	C(CN[5]2H)(ORu)(O)	H(CN[5]2C)	107.9763	0.392	15	107.9763	0.153	15	108.1799	0.753	30	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	N[5]-3:N[5]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]N[5])2(COO)(H)	C(CN[5]2H)(OTc)(O)	H(CN[5]2C)	C(N[5]C[5]N[5])2(COO)(H)	C(CN[5]2H)(OTc)(O)	H(CN[5]2C)	109.2720	0.000	1	109.2720	0.000	1	108.1799	0.753	30	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	N[5]-3:N[5]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]N[5])2(COO)(H)	C(CN[5]2H)(OZn)(O)	H(CN[5]2C)	C(N[5]C[5]N[5])2(COO)(H)	C(CN[5]2H)(OZn)(O)	H(CN[5]2C)	107.9130	0.000	1	107.9130	0.000	1	108.1799	0.753	30	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	N[5]-3:N[5]-3:C-3:H-1:	C-4:S-2:S-1:	C-4:	C(N[5]C[5]N[5])2(CSS)(H)	C(CN[5]2H)(SCu)(S)	H(CN[5]2C)	C(N[5]C[5]N[5])2(CSS)(H)	C(CN[5]2H)(SCu)(S)	H(CN[5]2C)	106.1010	0.000	1	106.1010	0.000	1	106.1010	0.000	1	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	N[5a]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]C[5a,6a]C[5a])(COO)2(H)	C(CN[5a]CH)(OC)(O)	H(CN[5a]CC)	C(N[5a]C[5a,6a]C[5a])(COO)2(H)	C(CN[5a]CH)(OC)(O)	H(CN[5a]CC)	105.8995	0.992	2	105.8995	0.984	2	105.8995	0.984	2	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	N[5a]-3:N[5a]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]C[5a]N[5a])2(COO)(H)	C(CN[5a]2H)(OC)(O)	H(CN[5a]2C)	C(N[5a]C[5a]N[5a])2(COO)(H)	C(CN[5a]2H)(OC)(O)	H(CN[5a]2C)	107.7440	0.000	1	107.7440	0.000	1	107.7365	0.592	6	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	N[5a]-3:N[5a]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]C[5a]N[5a])2(COO)(H)	C(CN[5a]2H)(OCu)(O)	H(CN[5a]2C)	C(N[5a]C[5a]N[5a])2(COO)(H)	C(CN[5a]2H)(OCu)(O)	H(CN[5a]2C)	107.7890	0.000	1	107.7890	0.000	1	107.7365	0.592	6	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	N[5a]-3:N[5a]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]C[5a]N[5a])2(COO)(H)	C(CN[5a]2H)(OH)(O)	H(CN[5a]2C)	C(N[5a]C[5a]N[5a])2(COO)(H)	C(CN[5a]2H)(OH)(O)	H(CN[5a]2C)	107.7215	0.993	4	107.7215	0.986	4	107.7365	0.592	6	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:1:	4:	N[6]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[6]C[6]2)(CHH)(COO)(H)	C(CN[6]CH)(OC)(O)	H(CN[6]CC)	C(N[6]C[6]2)(CHH)(COO)(H)	C(CN[6]CH)(OC)(O)	H(CN[6]CC)	105.9680	0.000	1	105.9680	0.000	1	105.9680	0.000	1	107.4959	1.532	244	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:2:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:O-2:O-2:	C-4:	C(C[6a]C[6a]2)2(COO)(H)	C(CC[6a]2H)(OSn)2	H(CC[6a]2C)	C(C[6a]C[6a]2)2(COO)(H)	C(CC[6a]2H)(OSn)2	H(CC[6a]2C)	107.3537	0.223	3	107.3537	0.050	3	107.0907	0.310	4	106.8142	1.757	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:2:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:O-2:O-2:	C-4:	C(C[6a]C[6a]2)2(COO)(H)	C(CC[6a]2H)(OZn)2	H(CC[6a]2C)	C(C[6a]C[6a]2)2(COO)(H)	C(CC[6a]2H)(OZn)2	H(CC[6a]2C)	106.3020	0.000	1	106.3020	0.000	1	107.0907	0.310	4	106.8142	1.757	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:2:	4:	C[6a]-3:N-3:C-3:H-1:	C-4:N-2:O-2:	C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CNO)(H)	C(CC[6a]HN)(NS)(OC)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NC[6a]H)(CNO)(H)	C(CC[6a]HN)(NS)(OC)	H(CC[6a]CN)	108.2380	0.000	1	108.2380	0.000	1	108.2380	0.000	1	106.8142	1.757	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:2:	4:	N[5a]-3:N[5]-3:C-3:H-1:	C-4:O-2:O-2:	C-4:	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(COO)(H)	C(CN[5a]N[5]H)(OLi)2	H(CN[5a]N[5]C)	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(COO)(H)	C(CN[5a]N[5]H)(OLi)2	H(CN[5a]N[5]C)	105.9360	0.322	2	105.9360	0.104	2	105.9360	0.104	2	106.8142	1.757	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:2:	4:	P-3:P-3:C-3:H-1:	C-4:O-2:O-2:	C-4:	C(PC[6a]2)2(COO)(H)	C(CHPP)(OCr)2	H(CCPP)	C(PC[6a]2)2(COO)(H)	C(CHPP)(OCr)2	H(CCPP)	106.4275	2.975	2	106.4275	8.849	2	106.4275	8.849	2	106.8142	1.757	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:2:3:	4:	C[6a]-3:N-3:C-3:H-1:	C-4:N-2:N-3:	C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CNN)(H)	C(CC[6a]HN)(NC[6a])(NCH)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NC[6a]H)(CNN)(H)	C(CC[6a]HN)(NC[6a])(NCH)	H(CC[6a]CN)	108.1562	0.293	4	108.1562	0.086	4	108.1562	0.086	4	108.1562	0.086	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C-3:C-3:C-3:H-1:	C-4:C-3:Cl-1:	C-4:	C(CClC)(CCH)(COO)(H)	C(CCCH)(CCH)(Cl)	H(CC3)	C(CClC)(CCH)(COO)(H)	C(CCCH)(CCH)(Cl)	H(CC3)	108.4265	0.053	2	108.4265	0.003	2	108.4265	0.003	2	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C-3:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCC)(CCH)(COO)(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CCC)(CCH)(COO)(H)	C(CCCH)(CCH)(H)	H(CC3)	107.4780	0.000	1	107.4780	0.000	1	109.5030	3.385	9	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C-3:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)2(COO)(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CCH)2(COO)(H)	C(CCCH)(CCH)(H)	H(CC3)	108.0955	0.043	2	108.0955	0.002	2	109.5030	3.385	9	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C-3:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)3(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CCH)3(H)	C(CCCH)(CCH)(H)	H(CC3)	110.1570	0.027	2	110.1570	0.001	2	109.5030	3.385	9	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C-3:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CClC)(CCH)(COO)(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CClC)(CCH)(COO)(H)	C(CCCH)(CCH)(H)	H(CC3)	108.4470	0.065	2	108.4470	0.004	2	109.5030	3.385	9	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C-3:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CN[5a]C)(CCH)2(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CN[5a]C)(CCH)2(H)	C(CCCH)(CCH)(H)	H(CC3)	112.3250	0.033	2	112.3250	0.001	2	109.5030	3.385	9	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C-3:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)(CNO)(NCH)(H)	C(CCHN)(CCH)(H)	H(CCCN)	C(CCH)(CNO)(NCH)(H)	C(CCHN)(CCH)(H)	H(CCCN)	109.3440	0.912	3	109.3440	0.832	3	108.7968	1.753	4	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C-3:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCH)2(NCS)(H)	C(CCHN)(CHH)(H)	H(CCCN)	C(CCH)2(NCS)(H)	C(CCHN)(CHH)(H)	H(CCCN)	107.1550	0.000	1	107.1550	0.000	1	108.7968	1.753	4	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	109.3790	0.904	3	109.3790	0.818	3	108.5027	3.616	4	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]N)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CC[6a]N)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	105.8740	0.000	1	105.8740	0.000	1	108.5027	3.616	4	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[5]-3:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2)(CCH)(COO)(H)	C(CC[5]CH)(CC[6a]H)(H)	H(CC[5]CC)	C(C[5]C[5]2)(CCH)(COO)(H)	C(CC[5]CH)(CC[6a]H)(H)	H(CC[5]CC)	107.8770	0.000	1	107.8770	0.000	1	107.8770	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[5a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]C[5a,6a]N[5a])(CNO)(NCC)(H)	C(CC[5a]HN)(NCH)(O)	H(CC[5a]CN)	C(C[5a]C[5a,6a]N[5a])(CNO)(NCC)(H)	C(CC[5a]HN)(NCH)(O)	H(CC[5a]CN)	106.5030	0.000	1	106.5030	0.000	1	107.1208	0.769	4	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[5a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]C[5a]2)(CNO)(NCN)(H)	C(CC[5a]HN)(NCH)(O)	H(CC[5a]CN)	C(C[5a]C[5a]2)(CNO)(NCN)(H)	C(CC[5a]HN)(NCH)(O)	H(CC[5a]CN)	108.4190	0.000	1	108.4190	0.000	1	107.1208	0.769	4	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[5a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]C[5a]S[5a])(CNO)(NCC)(H)	C(CC[5a]HN)(NCH)(O)	H(CC[5a]CN)	C(C[5a]C[5a]S[5a])(CNO)(NCC)(H)	C(CC[5a]HN)(NCH)(O)	H(CC[5a]CN)	106.7805	0.098	2	106.7805	0.010	2	107.1208	0.769	4	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[5a]-3:C[5a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6]C[5a])(CCH)(H)	C(CC[5a]2H)(CC[6a]Cl)(H)	H(CC[5a]2C)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6]C[5a])(CCH)(H)	C(CC[5a]2H)(CC[6a]Cl)(H)	H(CC[5a]2C)	108.6570	0.000	1	108.6570	0.000	1	108.6570	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(CCH)(H)	C(CC[5a]C[6a]H)(CCC)(H)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(CCH)(H)	C(CC[5a]C[6a]H)(CCC)(H)	H(CC[5a]C[6a]C)	104.8655	0.247	2	104.8655	0.061	2	106.7802	2.418	8	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C(CC[5a]C[6a]H)(CCH)(H)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C(CC[5a]C[6a]H)(CCH)(H)	H(CC[5a]C[6a]C)	107.2973	1.560	3	107.2973	2.434	3	106.7802	2.418	8	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C(CC[5a]C[6a]H)(CC[6a]H)(H)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C(CC[5a]C[6a]H)(CC[6a]H)(H)	H(CC[5a]C[6a]C)	107.0965	0.977	2	107.0965	0.954	2	106.7802	2.418	8	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)(H)	C(CC[5a]C[6a]H)(CC[6a]H)(H)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)(H)	C(CC[5a]C[6a]H)(CC[6a]H)(H)	H(CC[5a]C[6a]C)	108.4260	0.000	1	108.4260	0.000	1	106.7802	2.418	8	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C-4:C[6a]-3:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]O)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]O)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)	H(CC[5a]C[6a]C)	107.7470	0.000	1	107.7470	0.000	1	107.7470	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CNO)(H)	C(CC[5a]C[6a]H)(NC[6a]S)(O)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CNO)(H)	C(CC[5a]C[6a]H)(NC[6a]S)(O)	H(CC[5a]C[6a]C)	108.5100	0.068	4	108.5100	0.005	4	108.5100	0.005	4	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[5a]-3:N-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(NC[6a]C)(CNO)(H)	C(CC[5a]HN)(NCH)(O)	H(CC[5a]CN)	C(C[5a]C[5a,6a]C[5a])(NC[6a]C)(CNO)(H)	C(CC[5a]HN)(NCH)(O)	H(CC[5a]CN)	104.4460	0.000	1	104.4460	0.000	1	106.3285	7.088	2	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[5a]-3:N-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]C[5a]N[5a])(NC[6a]C)(CNO)(H)	C(CC[5a]HN)(NCH)(O)	H(CC[5a]CN)	C(C[5a]C[5a]N[5a])(NC[6a]C)(CNO)(H)	C(CC[5a]HN)(NCH)(O)	H(CC[5a]CN)	108.2110	0.000	1	108.2110	0.000	1	106.3285	7.088	2	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[5a]-3:N[6]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(CNO)(H)	C(CC[5a]N[6]H)(NCH)(O)	H(CC[5a]N[6]C)	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(CNO)(H)	C(CC[5a]N[6]H)(NCH)(O)	H(CC[5a]N[6]C)	106.5460	0.580	2	106.5460	0.336	2	106.7675	0.949	4	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[5a]-3:N[6]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]N[5a]2)(N[6]C[6]2)(CNO)(H)	C(CC[5a]N[6]H)(NC[6a]H)(O)	H(CC[5a]N[6]C)	C(C[5a]N[5a]2)(N[6]C[6]2)(CNO)(H)	C(CC[5a]N[6]H)(NC[6a]H)(O)	H(CC[5a]N[6]C)	106.9890	1.522	2	106.9890	2.316	2	106.7675	0.949	4	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6]-3:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]2)(CC[6a]O)(CNO)(H)	C(CC[6]CH)(NC[6a]H)(O)	H(CC[6]CC)	C(C[6]C[6]2)(CC[6a]O)(CNO)(H)	C(CC[6]CH)(NC[6a]H)(O)	H(CC[6]CC)	106.9380	0.177	4	106.9380	0.031	4	108.4596	2.292	11	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6]-3:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]2)(CNO)(COO)(H)	C(CC[6]CH)(NC[6a]H)(O)	H(CC[6]CC)	C(C[6]C[6]2)(CNO)(COO)(H)	C(CC[6]CH)(NC[6a]H)(O)	H(CC[6]CC)	107.1260	0.000	1	107.1260	0.000	1	108.4596	2.292	11	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6]-3:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]N[6])(CNO)2(H)	C(CC[6]CH)(NCH)(O)	H(CC[6]CC)	C(C[6]C[6]N[6])(CNO)2(H)	C(CC[6]CH)(NCH)(O)	H(CC[6]CC)	109.4670	0.339	4	109.4670	0.115	4	108.4596	2.292	11	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6]-3:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]N[6])(CNO)2(H)	C(CC[6]CH)(NC[6a]2)(O)	H(CC[6]CC)	C(C[6]C[6]N[6])(CNO)2(H)	C(CC[6]CH)(NC[6a]2)(O)	H(CC[6]CC)	110.1550	1.277	2	110.1550	1.631	2	108.4596	2.292	11	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6]-3:C[6]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2)2(CCH)(H)	C(CC[6]2H)(CC[6a]2)(H)	H(CC[6]2C)	C(C[6]C[6]2)2(CCH)(H)	C(CC[6]2H)(CC[6a]2)(H)	H(CC[6]2C)	104.6770	0.000	1	104.6770	0.000	1	104.3189	0.168	7	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6]-3:C[6]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2)2(CCH)(H)	C(CC[6]2H)(CC[6a]H)(H)	H(CC[6]2C)	C(C[6]C[6]2)2(CCH)(H)	C(CC[6]2H)(CC[6a]H)(H)	H(CC[6]2C)	104.2592	0.414	6	104.2592	0.171	6	104.3189	0.168	7	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:Br-1:	C-4:	C(C[6a]C[6a]2)(CBrC)(CCO)(H)	C(CC[6a]CH)(CHH)(Br)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CBrC)(CCO)(H)	C(CC[6a]CH)(CHH)(Br)	H(CC[6a]CC)	104.6780	0.000	1	104.6780	0.000	1	104.6780	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCC)(CCH)(H)	C(CC[6a]CH)(CC[6a]O)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCC)(CCH)(H)	C(CC[6a]CH)(CC[6a]O)(H)	H(CC[6a]CC)	106.9980	0.000	1	106.9980	0.000	1	108.5587	0.804	6	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(CCO)(H)	C(CC[6a]CH)(CSiO)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCH)(CCO)(H)	C(CC[6a]CH)(CSiO)(H)	H(CC[6a]CC)	108.9410	0.000	1	108.9410	0.000	1	108.5587	0.804	6	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)2(H)	C(CC[6a]CH)(CC[6a]2)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCH)2(H)	C(CC[6a]CH)(CC[6a]2)(H)	H(CC[6a]CC)	108.3325	0.021	2	108.3325	0.000	2	108.5587	0.804	6	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)2(H)	C(CC[6a]CH)(CC[6a]Cl)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCH)2(H)	C(CC[6a]CH)(CC[6a]Cl)(H)	H(CC[6a]CC)	109.3740	0.059	2	109.3740	0.004	2	108.5587	0.804	6	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:N-1:	C-4:	C(C[6a]C[6a]2)(CCN)(CNN)(H)	C(CC[6a]CH)(CCC)(N)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCN)(CNN)(H)	C(CC[6a]CH)(CCC)(N)	H(CC[6a]CC)	107.3270	0.122	2	107.3270	0.015	2	107.3270	0.015	2	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(COO)(H)	C(CC[6a]CH)(NC[6]2)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CNO)(COO)(H)	C(CC[6a]CH)(NC[6]2)(O)	H(CC[6a]CC)	108.5880	0.000	1	108.5880	0.000	1	107.2070	3.715	3	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)2(H)	C(CC[6a]CH)(NHH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CNO)2(H)	C(CC[6a]CH)(NHH)(O)	H(CC[6a]CC)	106.5165	2.138	2	106.5165	4.569	2	107.2070	3.715	3	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:N-3:S-1:	C-4:	C(C[6a]C[6a]2)(CNS)(COO)(H)	C(CC[6a]CH)(NCH)(S)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CNS)(COO)(H)	C(CC[6a]CH)(NCH)(S)	H(CC[6a]CC)	107.3730	0.000	1	107.3730	0.000	1	107.3730	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:Cl-1:	C-4:	C(C[6a]C[6a]2)(CClC)(NCH)(H)	C(CC[6a]HN)(CC[6a]H)(Cl)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CClC)(NCH)(H)	C(CC[6a]HN)(CC[6a]H)(Cl)	H(CC[6a]CN)	104.5680	0.000	1	104.5680	0.000	1	104.5680	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	C(CC[6a]HN)(CCC)(H)	H(CC[6a]CN)	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	C(CC[6a]HN)(CCC)(H)	H(CC[6a]CN)	107.1665	0.190	2	107.1665	0.036	2	107.3717	0.615	11	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	C(CC[6a]HN)(CCC)(H)	H(CC[6a]CN)	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	C(CC[6a]HN)(CCC)(H)	H(CC[6a]CN)	106.8400	1.042	2	106.8400	1.086	2	107.3717	0.615	11	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[5a,6a]C[6a])(CCH)(NCH)(H)	C(CC[6a]HN)(CCC)(H)	H(CC[6a]CN)	C(C[6a]C[5a,6a]C[6a])(CCH)(NCH)(H)	C(CC[6a]HN)(CCC)(H)	H(CC[6a]CN)	107.3120	0.740	2	107.3120	0.547	2	107.3717	0.615	11	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(NCH)(H)	C(CC[6a]HN)(CHS)(H)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CCH)(NCH)(H)	C(CC[6a]HN)(CHS)(H)	H(CC[6a]CN)	108.1515	0.575	2	108.1515	0.330	2	107.3717	0.615	11	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(NCN)(H)	C(CC[6a]HN)(CHH)(H)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CCH)(NCN)(H)	C(CC[6a]HN)(CHH)(H)	H(CC[6a]CN)	106.7760	0.249	2	106.7760	0.062	2	107.3717	0.615	11	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCH)(NHS)(H)	C(CC[6a]HN)(CHP)(H)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CCH)(NHS)(H)	C(CC[6a]HN)(CHP)(H)	H(CC[6a]CN)	108.5970	0.000	1	108.5970	0.000	1	107.3717	0.615	11	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(CNO)(NCC)(H)	C(CC[6a]HN)(NCH)(O)	H(CC[6a]CN)	C(C[6a]C[6a,6a]C[6a])(CNO)(NCC)(H)	C(CC[6a]HN)(NCH)(O)	H(CC[6a]CN)	107.5040	0.113	2	107.5040	0.013	2	107.5357	2.506	27	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(CNO)(NCH)(H)	C(CC[6a]HN)(NHN)(O)	H(CC[6a]CN)	C(C[6a]C[6a,6a]C[6a])(CNO)(NCH)(H)	C(CC[6a]HN)(NHN)(O)	H(CC[6a]CN)	107.8300	0.120	2	107.8300	0.014	2	107.5357	2.506	27	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CC[6a]HN)(NCH)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CC[6a]HN)(NCH)(O)	H(CC[6a]CN)	105.2194	1.526	5	105.2194	2.328	5	107.5357	2.506	27	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CC[6a]HN)(NC[6]H)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CC[6a]HN)(NC[6]H)(O)	H(CC[6a]CN)	107.2390	0.000	1	107.2390	0.000	1	107.5357	2.506	27	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CC[6a]HN)(NCH)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CC[6a]HN)(NCH)(O)	H(CC[6a]CN)	108.4433	0.463	4	108.4433	0.215	4	107.5357	2.506	27	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CC[6a]HN)(NC[6]H)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CC[6a]HN)(NC[6]H)(O)	H(CC[6a]CN)	108.6023	0.992	3	108.6023	0.985	3	107.5357	2.506	27	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CC[6a]HN)(NC[6a]H)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CC[6a]HN)(NC[6a]H)(O)	H(CC[6a]CN)	107.6360	0.000	1	107.6360	0.000	1	107.5357	2.506	27	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CC[6a]HN)(NHH)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CC[6a]HN)(NHH)(O)	H(CC[6a]CN)	108.8730	0.048	2	108.8730	0.002	2	107.5357	2.506	27	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CC[6a]HN)(NHN)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CC[6a]HN)(NHN)(O)	H(CC[6a]CN)	107.2422	1.460	5	107.2422	2.132	5	107.5357	2.506	27	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(NHN)(H)	C(CC[6a]HN)(NHH)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CNO)(NHN)(H)	C(CC[6a]HN)(NHH)(O)	H(CC[6a]CN)	108.2260	0.000	1	108.2260	0.000	1	107.5357	2.506	27	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CNO)(NHS)(H)	C(CC[6a]HN)(NCC)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CNO)(NHS)(H)	C(CC[6a]HN)(NCC)(O)	H(CC[6a]CN)	110.0600	0.000	1	110.0600	0.000	1	107.5357	2.506	27	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C[5]-3:C-3:H-1:	C-4:C[6a]-3:O-1:	C-4:	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]O)(H)	C(CC[6a]C[5]H)(C[6a]C[6a]2)(O)	H(CC[6a]C[5]C)	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]O)(H)	C(CC[6a]C[5]H)(C[6a]C[6a]2)(O)	H(CC[6a]C[5]C)	106.1880	0.000	1	106.1880	0.000	1	106.1880	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:Br-1:	C-4:	C(C[6a]C[6a]2)2(CBrC)(H)	C(CC[6a]2H)(CCH)(Br)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CBrC)(H)	C(CC[6a]2H)(CCH)(Br)	H(CC[6a]2C)	107.0340	0.231	2	107.0340	0.053	2	107.0340	0.053	2	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:Cl-1:	C-4:	C(C[6a]C[6a]2)2(CClC)(H)	C(CC[6a]2H)(CClC)(Cl)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CClC)(H)	C(CC[6a]2H)(CClC)(Cl)	H(CC[6a]2C)	106.0840	0.260	3	106.0840	0.068	3	106.0840	0.068	3	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)2(CCH)(H)	C(CC[6a]2H)(CC[6a]Br)(H)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CCH)(H)	C(CC[6a]2H)(CC[6a]Br)(H)	H(CC[6a]2C)	106.5060	0.000	1	106.5060	0.000	1	106.6412	0.809	12	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)2(CCH)(H)	C(CC[6a]2H)(CC[6a]C)(H)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CCH)(H)	C(CC[6a]2H)(CC[6a]C)(H)	H(CC[6a]2C)	106.7250	0.000	1	106.7250	0.000	1	106.6412	0.809	12	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)2(CCH)(H)	C(CC[6a]2H)(CC[6a]Cl)(H)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CCH)(H)	C(CC[6a]2H)(CC[6a]Cl)(H)	H(CC[6a]2C)	107.6860	0.115	2	107.6860	0.013	2	106.6412	0.809	12	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)2(CCH)(H)	C(CC[6a]2H)(CC[6a]H)(H)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CCH)(H)	C(CC[6a]2H)(CC[6a]H)(H)	H(CC[6a]2C)	106.1085	0.182	2	106.1085	0.033	2	106.6412	0.809	12	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)2(CCH)(H)	C(CC[6a]2H)(CC[6a]O)(H)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CCH)(H)	C(CC[6a]2H)(CC[6a]O)(H)	H(CC[6a]2C)	105.3810	0.733	2	105.3810	0.537	2	106.6412	0.809	12	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)2(CCH)(H)	C(CC[6a]2H)(CHH)(H)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CCH)(H)	C(CC[6a]2H)(CHH)(H)	H(CC[6a]2C)	106.4755	0.035	2	106.4755	0.001	2	106.6412	0.809	12	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)2(CCH)(H)	C(CC[6a]2H)(CHN)(H)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CCH)(H)	C(CC[6a]2H)(CHN)(H)	H(CC[6a]2C)	107.5805	0.736	2	107.5805	0.542	2	106.6412	0.809	12	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:I-1:	C-4:	C(C[6a]C[6a]2)2(CCI)(H)	C(CC[6a]2H)(CCI)(I)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CCI)(H)	C(CC[6a]2H)(CCI)(I)	H(CC[6a]2C)	106.1430	0.000	1	106.1430	0.000	1	106.1430	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:O-1:	C-4:	C(C[6a]C[6a]2)2(CCO)(H)	C(CC[6a]2H)(CCH)(O)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CCO)(H)	C(CC[6a]2H)(CCH)(O)	H(CC[6a]2C)	106.6140	0.000	1	106.6140	0.000	1	106.6140	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)2(CNO)(H)	C(CC[6a]2H)(NCC)(O)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CNO)(H)	C(CC[6a]2H)(NCC)(O)	H(CC[6a]2C)	107.8380	0.303	3	107.8380	0.092	3	106.3404	3.464	27	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)2(CNO)(H)	C(CC[6a]2H)(NCH)(O)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CNO)(H)	C(CC[6a]2H)(NCH)(O)	H(CC[6a]2C)	106.8603	0.275	3	106.8603	0.076	3	106.3404	3.464	27	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)2(CNO)(H)	C(CC[6a]2H)(NC[5a]H)(O)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CNO)(H)	C(CC[6a]2H)(NC[5a]H)(O)	H(CC[6a]2C)	107.7450	0.000	1	107.7450	0.000	1	106.3404	3.464	27	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)2(CNO)(H)	C(CC[6a]2H)(NC[6a]C)(O)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CNO)(H)	C(CC[6a]2H)(NC[6a]C)(O)	H(CC[6a]2C)	107.5920	0.000	1	107.5920	0.000	1	106.3404	3.464	27	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)2(CNO)(H)	C(CC[6a]2H)(NC[6a]H)(O)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CNO)(H)	C(CC[6a]2H)(NC[6a]H)(O)	H(CC[6a]2C)	107.1043	0.392	6	107.1043	0.154	6	106.3404	3.464	27	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)2(CNO)(H)	C(CC[6a]2H)(NC[6a]S)(O)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CNO)(H)	C(CC[6a]2H)(NC[6a]S)(O)	H(CC[6a]2C)	107.7810	0.000	2	107.7810	0.000	2	106.3404	3.464	27	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)2(CNO)(H)	C(CC[6a]2H)(NHH)(O)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CNO)(H)	C(CC[6a]2H)(NHH)(O)	H(CC[6a]2C)	104.8701	2.155	11	104.8701	4.644	11	106.3404	3.464	27	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:N-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(NC[6a]C)(CCH)(H)	C(CC[6a]HN)(CCH)(H)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NC[6a]C)(CCH)(H)	C(CC[6a]HN)(CCH)(H)	H(CC[6a]CN)	106.3040	0.000	1	106.3040	0.000	1	107.7840	4.381	2	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:N-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(NN[5a]H)(CCH)(H)	C(CC[6a]HN)(CHH)(H)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NN[5a]H)(CCH)(H)	C(CC[6a]HN)(CHH)(H)	H(CC[6a]CN)	109.2640	0.000	1	109.2640	0.000	1	107.7840	4.381	2	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:N-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a,6a]2)(NC[6a]C)(CNO)(H)	C(CC[6a]HN)(NCH)(O)	H(CC[6a]CN)	C(C[6a]C[6a,6a]2)(NC[6a]C)(CNO)(H)	C(CC[6a]HN)(NCH)(O)	H(CC[6a]CN)	104.6010	0.000	1	104.6010	0.000	1	107.2150	2.226	7	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:N-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C(CC[6a]HN)(NCH)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C(CC[6a]HN)(NCH)(O)	H(CC[6a]CN)	107.3167	1.040	4	107.3167	1.081	4	107.2150	2.226	7	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:N-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C(CC[6a]HN)(NC[6]H)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C(CC[6a]HN)(NC[6]H)(O)	H(CC[6a]CN)	107.6840	0.000	1	107.6840	0.000	1	107.2150	2.226	7	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:N-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CNO)(H)	C(CC[6a]HN)(NHH)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NC[6a]H)(CNO)(H)	C(CC[6a]HN)(NHH)(O)	H(CC[6a]CN)	108.9530	0.000	1	108.9530	0.000	1	107.2150	2.226	7	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:N[4]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(N[4]C[4]2)(CNO)(H)	C(CC[6a]N[4]H)(NCH)(O)	H(CC[6a]N[4]C)	C(C[6a]C[6a]2)(N[4]C[4]2)(CNO)(H)	C(CC[6a]N[4]H)(NCH)(O)	H(CC[6a]N[4]C)	107.1120	0.000	1	107.1120	0.000	1	107.1120	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:N[5]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CCH)(H)	C(CC[6a]N[5]H)(CHH)(H)	H(CC[6a]N[5]C)	C(C[6a]C[6a]2)(N[5]C[5]2)(CCH)(H)	C(CC[6a]N[5]H)(CHH)(H)	H(CC[6a]N[5]C)	106.5385	0.238	2	106.5385	0.057	2	106.5385	0.057	2	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:N[5]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CNO)(H)	C(CC[6a]N[5]H)(NCH)(O)	H(CC[6a]N[5]C)	C(C[6a]C[6a]2)(N[5]C[5]2)(CNO)(H)	C(CC[6a]N[5]H)(NCH)(O)	H(CC[6a]N[5]C)	107.2260	0.402	4	107.2260	0.162	4	107.2260	0.162	4	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:N[5a]-3:C-3:H-1:	C-4:C-3:F-1:	C-4:	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CCF)(H)	C(CC[6a]N[5a]H)(CC[6a]H)(F)	H(CC[6a]N[5a]C)	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CCF)(H)	C(CC[6a]N[5a]H)(CC[6a]H)(F)	H(CC[6a]N[5a]C)	107.6590	0.000	1	107.6590	0.000	1	107.6590	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:N[5a]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CNO)(H)	C(CC[6a]N[5a]H)(NCS)(O)	H(CC[6a]N[5a]C)	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CNO)(H)	C(CC[6a]N[5a]H)(NCS)(O)	H(CC[6a]N[5a]C)	108.2130	0.000	1	108.2130	0.000	1	108.2130	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:N[6]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2)(CCH)(H)	C(CC[6a]N[6]H)(CC[6a]I)(H)	H(CC[6a]N[6]C)	C(C[6a]C[6a]2)(N[6]C[6]2)(CCH)(H)	C(CC[6a]N[6]H)(CC[6a]I)(H)	H(CC[6a]N[6]C)	109.3220	0.000	1	109.3220	0.000	1	109.3220	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:N[6]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2)(CNO)(H)	C(CC[6a]N[6]H)(NCH)(O)	H(CC[6a]N[6]C)	C(C[6a]C[6a]2)(N[6]C[6]2)(CNO)(H)	C(CC[6a]N[6]H)(NCH)(O)	H(CC[6a]N[6]C)	106.9510	0.000	1	106.9510	0.000	1	106.9510	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:N[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(N[6a]C[6a]2)(CCH)(H)	C(CC[6a]N[6a]H)(CHH)(H)	H(CC[6a]N[6a]C)	C(C[6a]C[6a]2)(N[6a]C[6a]2)(CCH)(H)	C(CC[6a]N[6a]H)(CHH)(H)	H(CC[6a]N[6a]C)	106.5100	0.000	1	106.5100	0.000	1	106.5100	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:P-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(PC[6a]2)(CCH)(H)	C(CC[6a]HP)(COP)(H)	H(CC[6a]CP)	C(C[6a]C[6a]2)(PC[6a]2)(CCH)(H)	C(CC[6a]HP)(COP)(H)	H(CC[6a]CP)	109.3845	0.767	2	109.3845	0.589	2	109.3845	0.589	2	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	C[6a]-3:S-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(SZr2)(CCH)(H)	C(CC[6a]HS)(CZrP)(H)	H(CC[6a]CS)	C(C[6a]C[6a]2)(SZr2)(CCH)(H)	C(CC[6a]HS)(CZrP)(H)	H(CC[6a]CS)	113.1320	0.000	1	113.1320	0.000	1	113.1320	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	N[4]-3:C[6a]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[4]C[4,5,6]C[4])(C[6a]C[6a]2)(CNO)(H)	C(CC[6a]N[4]H)(NCH)(O)	H(CC[6a]N[4]C)	C(N[4]C[4,5,6]C[4])(C[6a]C[6a]2)(CNO)(H)	C(CC[6a]N[4]H)(NCH)(O)	H(CC[6a]N[4]C)	108.4240	0.000	1	108.4240	0.000	1	108.4240	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	N[5]-3:C-3:N-3:H-1:	C-4:C-3:Cl-1:	C-4:	C(N[5]C[5]2)(CClC)(NCS)(H)	C(CN[5]HN)(CHH)(Cl)	H(CN[5]CN)	C(N[5]C[5]2)(CClC)(NCS)(H)	C(CN[5]HN)(CHH)(Cl)	H(CN[5]CN)	106.5010	0.000	1	106.5010	0.000	1	106.5010	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	N[5]-3:C[6a]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5,3x6]C[5])(C[6a]C[6a]2)(CNO)(H)	C(CC[6a]N[5]H)(NCH)(O)	H(CC[6a]N[5]C)	C(N[5]C[5,3x6]C[5])(C[6a]C[6a]2)(CNO)(H)	C(CC[6a]N[5]H)(NCH)(O)	H(CC[6a]N[5]C)	107.4700	0.000	1	107.4700	0.000	1	107.4726	0.280	8	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	N[5]-3:C[6a]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(CNO)(H)	C(CC[6a]N[5]H)(NCH)(O)	H(CC[6a]N[5]C)	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(CNO)(H)	C(CC[6a]N[5]H)(NCH)(O)	H(CC[6a]N[5]C)	107.3537	0.522	6	107.3537	0.273	6	107.4726	0.280	8	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	N[5]-3:C[6a]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(CNO)(H)	C(CC[6a]N[5]H)(NCH)(O)	H(CC[6a]N[5]C)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(CNO)(H)	C(CC[6a]N[5]H)(NCH)(O)	H(CC[6a]N[5]C)	108.1890	0.000	1	108.1890	0.000	1	107.4726	0.280	8	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	N[5]-3:N[5]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5]N[5])2(CCH)(H)	C(CN[5]2H)(CC[6a]H)(H)	H(CN[5]2C)	C(N[5]C[5]N[5])2(CCH)(H)	C(CN[5]2H)(CC[6a]H)(H)	H(CN[5]2C)	109.9020	0.000	1	109.9020	0.000	1	109.9020	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	N[5]-3:N[5]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5]N[5])2(CNO)(H)	C(CN[5]2H)(NCH)(O)	H(CN[5]2C)	C(N[5]C[5]N[5])2(CNO)(H)	C(CN[5]2H)(NCH)(O)	H(CN[5]2C)	107.9170	0.000	1	107.9170	0.000	1	107.8823	0.003	3	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	N[5]-3:N[5]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5]N[5])2(CNO)(H)	C(CN[5]2H)(NIrC)(O)	H(CN[5]2C)	C(N[5]C[5]N[5])2(CNO)(H)	C(CN[5]2H)(NIrC)(O)	H(CN[5]2C)	107.8650	0.059	2	107.8650	0.004	2	107.8823	0.003	3	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	N[5]-3:N[5]-3:C-3:H-1:	C-4:O-3:O-1:	C-4:	C(N[5]C[5]N[5])2(COO)(H)	C(CN[5]2H)(OFe2)(O)	H(CN[5]2C)	C(N[5]C[5]N[5])2(COO)(H)	C(CN[5]2H)(OFe2)(O)	H(CN[5]2C)	106.8520	0.000	1	106.8520	0.000	1	106.8520	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	N[5a]-3:C-3:C-3:H-1:	C-4:N-3:S-1:	C-4:	C(N[5a]C[5a,6a]N[5a])(CCO)(CNS)(H)	C(CN[5a]CH)(NC[6a]H)(S)	H(CN[5a]CC)	C(N[5a]C[5a,6a]N[5a])(CCO)(CNS)(H)	C(CN[5a]CH)(NC[6a]H)(S)	H(CN[5a]CC)	108.1740	0.000	1	108.1740	0.000	1	107.9798	0.026	6	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	N[5a]-3:C-3:C-3:H-1:	C-4:N-3:S-1:	C-4:	C(N[5a]C[5a]N[5a])(CCO)(CNS)(H)	C(CN[5a]CH)(NC[6a]H)(S)	H(CN[5a]CC)	C(N[5a]C[5a]N[5a])(CCO)(CNS)(H)	C(CN[5a]CH)(NC[6a]H)(S)	H(CN[5a]CC)	108.0070	0.000	1	108.0070	0.000	1	107.9798	0.026	6	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	N[5a]-3:C-3:C-3:H-1:	C-4:N-3:S-1:	C-4:	C(N[5a]C[5a]N[5a])(CC[6a]O)(CNS)(H)	C(CN[5a]CH)(NC[6a]H)(S)	H(CN[5a]CC)	C(N[5a]C[5a]N[5a])(CC[6a]O)(CNS)(H)	C(CN[5a]CH)(NC[6a]H)(S)	H(CN[5a]CC)	107.9245	0.161	4	107.9245	0.026	4	107.9798	0.026	6	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	N[5a]-3:C-3:N-3:H-1:	C-4:C-3:I-1:	C-4:	C(N[5a]N[5a]2)(CCI)(NCS)(H)	C(CN[5a]HN)(CHH)(I)	H(CN[5a]CN)	C(N[5a]N[5a]2)(CCI)(NCS)(H)	C(CN[5a]HN)(CHH)(I)	H(CN[5a]CN)	107.4250	0.000	1	107.4250	0.000	1	107.4250	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	N[5a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:F-1:	C-4:	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CCF)(H)	C(CC[6a]N[5a]H)(CC[6a]H)(F)	H(CC[6a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CCF)(H)	C(CC[6a]N[5a]H)(CC[6a]H)(F)	H(CC[6a]N[5a]C)	107.2290	0.000	1	107.2290	0.000	1	107.2080	0.001	2	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	N[5a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:F-1:	C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCF)(H)	C(CC[6a]N[5a]H)(CC[6a]H)(F)	H(CC[6a]N[5a]C)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCF)(H)	C(CC[6a]N[5a]H)(CC[6a]H)(F)	H(CC[6a]N[5a]C)	107.1870	0.000	1	107.1870	0.000	1	107.2080	0.001	2	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	N[5a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]N[5a]H)(CC[6a]H)(H)	H(CC[6a]N[5a]C)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]N[5a]H)(CC[6a]H)(H)	H(CC[6a]N[5a]C)	108.1690	0.000	1	108.1690	0.000	1	108.1690	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	N[5a]-3:N-3:C-3:H-1:	C-4:C-3:I-1:	C-4:	C(N[5a]C[5a,6a]C[5a])(NC[6a]S)(CCI)(H)	C(CN[5a]HN)(CHH)(I)	H(CN[5a]CN)	C(N[5a]C[5a,6a]C[5a])(NC[6a]S)(CCI)(H)	C(CN[5a]HN)(CHH)(I)	H(CN[5a]CN)	108.0160	0.000	1	108.0160	0.000	1	107.6950	0.206	2	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	N[5a]-3:N-3:C-3:H-1:	C-4:C-3:I-1:	C-4:	C(N[5a]C[5a]2)(NC[6a]S)(CCI)(H)	C(CN[5a]HN)(CHH)(I)	H(CN[5a]CN)	C(N[5a]C[5a]2)(NC[6a]S)(CCI)(H)	C(CN[5a]HN)(CHH)(I)	H(CN[5a]CN)	107.3740	0.000	1	107.3740	0.000	1	107.6950	0.206	2	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	N[5a]-3:N[5]-3:C-3:H-1:	C-4:C[6a]-3:O-1:	C-4:	C(N[5a]C[5a]N[5a])(N[5]C[5]S[5])(CC[6a]O)(H)	C(CN[5a]N[5]H)(C[6a]C[6a]2)(O)	H(CN[5a]N[5]C)	C(N[5a]C[5a]N[5a])(N[5]C[5]S[5])(CC[6a]O)(H)	C(CN[5a]N[5]H)(C[6a]C[6a]2)(O)	H(CN[5a]N[5]C)	107.6320	0.000	1	107.6320	0.000	1	107.6320	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	N[5a]-3:N[5]-3:C-3:H-1:	C-4:N-3:S-1:	C-4:	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(CNS)(H)	C(CN[5a]N[5]H)(NC[6a]Al)(S)	H(CN[5a]N[5]C)	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(CNS)(H)	C(CN[5a]N[5]H)(NC[6a]Al)(S)	H(CN[5a]N[5]C)	106.6630	0.000	1	106.6630	0.000	1	106.6630	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	N[5a]-3:N[5a]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5a]C[5a]N[5a])2(CNO)(H)	C(CN[5a]2H)(NCH)(O)	H(CN[5a]2C)	C(N[5a]C[5a]N[5a])2(CNO)(H)	C(CN[5a]2H)(NCH)(O)	H(CN[5a]2C)	105.2690	0.000	1	105.2690	0.000	1	105.2690	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:1:	4:	N[5a]-3:N[5a]-3:C-3:H-1:	C-4:N-3:S-1:	C-4:	C(N[5a]C[5a]N[5a])2(CNS)(H)	C(CN[5a]2H)(NCH)(S)	H(CN[5a]2C)	C(N[5a]C[5a]N[5a])2(CNS)(H)	C(CN[5a]2H)(NCH)(S)	H(CN[5a]2C)	106.4150	0.000	1	106.4150	0.000	1	106.4150	0.000	1	107.3457	2.713	216	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:2:	4:	C-3:C-3:C-3:H-1:	C-4:C-3:O-2:	C-4:	C(CCH)2(CCO)(H)	C(CCCH)(CCH)(OIr)	H(CC3)	C(CCH)2(CCO)(H)	C(CCCH)(CCH)(OIr)	H(CC3)	103.5550	0.000	1	103.5550	0.000	1	103.5550	0.000	1	107.1445	1.930	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:2:	4:	C-3:C-3:C-3:H-1:	C-4:N-3:N-2:	C-4:	C(CC[6a]C[4])(CNN)(COO)(H)	C(CCCH)(NCS)(NS)	H(CC3)	C(CC[6a]C[4])(CNN)(COO)(H)	C(CCCH)(NCS)(NS)	H(CC3)	104.4990	0.000	1	104.4990	0.000	1	104.4990	0.000	1	107.1445	1.930	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:2:	4:	C-3:C-3:N-3:H-1:	C-4:C-3:N-2:	C-4:	C(CCH)(CCN)(NCH)(H)	C(CCHN)(COO)(NN)	H(CCCN)	C(CCH)(CCN)(NCH)(H)	C(CCHN)(COO)(NN)	H(CCCN)	107.1120	0.000	1	107.1120	0.000	1	107.1120	0.000	1	107.1445	1.930	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:2:	4:	C-3:N-3:N-3:H-1:	C-4:N-3:N-2:	C-4:	C(CNN)(NOO)2(H)	C(CHNN)(NHH)(NN)	H(CCNN)	C(CNN)(NOO)2(H)	C(CHNN)(NHH)(NN)	H(CCNN)	108.6960	0.000	1	108.6960	0.000	1	108.6960	0.000	1	107.1445	1.930	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:2:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:N-3:N-2:	C-4:	C(C[6a]C[6a]2)(CCN)(CNN)(H)	C(CC[6a]CH)(NC[6a]H)(NS)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCN)(CNN)(H)	C(CC[6a]CH)(NC[6a]H)(NS)	H(CC[6a]CC)	107.3830	0.105	2	107.3830	0.011	2	107.3830	0.011	2	107.1445	1.930	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:2:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:C-2:	C-4:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CC[6a]2)(CN)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CC[6a]2)(CN)	H(CC[6a]CN)	106.7900	0.000	1	106.7900	0.000	1	106.7900	0.000	1	107.1445	1.930	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:2:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:N-2:	C-4:	C(C[6a]C[6a]2)(CCN)(NCN)(H)	C(CC[6a]HN)(COO)(NN)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CCN)(NCN)(H)	C(CC[6a]HN)(COO)(NN)	H(CC[6a]CN)	108.2620	0.000	1	108.2620	0.000	1	108.2620	0.000	1	107.1445	1.930	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:2:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:O-2:	C-4:	C(C[6a]C[6a]2)(CCO)(NHS)(H)	C(CC[6a]HN)(CCH)(OC)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CCO)(NHS)(H)	C(CC[6a]HN)(CCH)(OC)	H(CC[6a]CN)	107.8490	0.066	2	107.8490	0.004	2	107.8490	0.004	2	107.1445	1.930	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:2:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:N-2:	C-4:	C(C[6a]C[6a]2)2(CCN)(H)	C(CC[6a]2H)(CC[5]H)(NC[6a])	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CCN)(H)	C(CC[6a]2H)(CC[5]H)(NC[6a])	H(CC[6a]2C)	106.9060	0.000	1	106.9060	0.000	1	106.9060	0.000	1	107.1445	1.930	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:2:	4:	C[6a]-3:N-3:C-3:H-1:	C-4:C-3:C-2:	C-4:	C(C[6a]C[6a]2)(NP[5]H)(CCC)(H)	C(CC[6a]HN)(CHH)(CN)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NP[5]H)(CCC)(H)	C(CC[6a]HN)(CHH)(CN)	H(CC[6a]CN)	107.7260	0.767	2	107.7260	0.588	2	107.7260	0.588	2	107.1445	1.930	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:2:	4:	C[6a]-3:N-3:C-3:H-1:	C-4:C-3:N-2:	C-4:	C(C[6a]C[6a]2)(NC[6a]C)(CCN)(H)	C(CC[6a]HN)(COO)(NN)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NC[6a]C)(CCN)(H)	C(CC[6a]HN)(COO)(NN)	H(CC[6a]CN)	104.8440	0.000	1	104.8440	0.000	1	104.8440	0.000	1	107.1445	1.930	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:2:	4:	C[6a]-3:N[6]-3:C-3:H-1:	C-4:C-3:N-2:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2)(CCN)(H)	C(CC[6a]N[6]H)(COO)(NN)	H(CC[6a]N[6]C)	C(C[6a]C[6a]2)(N[6]C[6]2)(CCN)(H)	C(CC[6a]N[6]H)(COO)(NN)	H(CC[6a]N[6]C)	107.8480	0.204	2	107.8480	0.041	2	107.8480	0.041	2	107.1445	1.930	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:2:	4:	N[5]-3:N[5]-3:C-3:H-1:	C-4:N-3:N-2:	C-4:	C(N[5]C[5]N[5])2(CNN)(H)	C(CN[5]2H)(NMgC)(NC)	H(CN[5]2C)	C(N[5]C[5]N[5])2(CNN)(H)	C(CN[5]2H)(NMgC)(NC)	H(CN[5]2C)	106.8375	0.452	4	106.8375	0.204	4	106.8375	0.204	4	107.1445	1.930	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:2:	4:	N[5]-3:N[5]-3:C-3:H-1:	C-4:N-3:O-2:	C-4:	C(N[5]C[5]N[5])2(CNO)(H)	C(CN[5]2H)(NCH)(OCu)	H(CN[5]2C)	C(N[5]C[5]N[5])2(CNO)(H)	C(CN[5]2H)(NCH)(OCu)	H(CN[5]2C)	108.7550	0.000	1	108.7550	0.000	1	109.1590	0.326	2	107.1445	1.930	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:2:	4:	N[5]-3:N[5]-3:C-3:H-1:	C-4:N-3:O-2:	C-4:	C(N[5]C[5]N[5])2(CNO)(H)	C(CN[5]2H)(NCH)(ORe)	H(CN[5]2C)	C(N[5]C[5]N[5])2(CNO)(H)	C(CN[5]2H)(NCH)(ORe)	H(CN[5]2C)	109.5630	0.000	1	109.5630	0.000	1	109.1590	0.326	2	107.1445	1.930	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:2:	4:	N[5a]-3:N[5a]-3:C-3:H-1:	C-4:N-3:N-2:	C-4:	C(N[5a]C[5a]N[5a])2(CNN)(H)	C(CN[5a]2H)(NCC)(NH)	H(CN[5a]2C)	C(N[5a]C[5a]N[5a])2(CNN)(H)	C(CN[5a]2H)(NCC)(NH)	H(CN[5a]2C)	106.3790	0.000	1	106.3790	0.000	1	106.3790	0.000	1	107.1445	1.930	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	C-3:C-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(CCC)(CCH)2(H)	C(CCCH)(CBiC)(COO)	H(CC3)	C(CCC)(CCH)2(H)	C(CCCH)(CBiC)(COO)	H(CC3)	109.0460	0.000	1	109.0460	0.000	1	109.0460	0.000	1	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	C-3:N-3:N-3:H-1:	C-4:N-3:N-3:	C-4:	C(CNN)(NOO)2(H)	C(CHNN)(NHH)2	H(CCNN)	C(CNN)(NOO)2(H)	C(CHNN)(NHH)2	H(CCNN)	108.7020	0.000	1	108.7020	0.000	1	108.7020	0.000	1	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	C[5]-3:C[6a]-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[5]C[5]S[5])(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]C[5]H)(CCH)(COO)	H(CC[6a]C[5]C)	C(C[5]C[5]S[5])(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]C[5]H)(CCH)(COO)	H(CC[6a]C[5]C)	106.0970	0.236	2	106.0970	0.056	2	106.0970	0.056	2	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	C[5a]-3:C-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[5a]C[5a]O[5a])(CC[5]H)(CCC)(H)	C(CC[5a]CH)(CCO)(CSS)	H(CC[5a]CC)	C(C[5a]C[5a]O[5a])(CC[5]H)(CCC)(H)	C(CC[5a]CH)(CCO)(CSS)	H(CC[5a]CC)	108.5630	0.000	1	108.5630	0.000	1	108.5630	0.000	1	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	C[5a]-3:C-3:N-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[5a]C[5a]N[5a])(CCC)(NHS)(H)	C(CC[5a]HN)(CHH)(COO)	H(CC[5a]CN)	C(C[5a]C[5a]N[5a])(CCC)(NHS)(H)	C(CC[5a]HN)(CHH)(COO)	H(CC[5a]CN)	107.8820	0.000	1	107.8820	0.000	1	107.8820	0.000	1	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)(H)	C(CC[5a]C[6a]H)(CHH)(CHO)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)(H)	C(CC[5a]C[6a]H)(CHH)(CHO)	H(CC[5a]C[6a]C)	106.1980	0.190	2	106.1980	0.036	2	106.4385	0.143	4	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCC)(H)	C(CC[5a]C[6a]H)(CCH)(COO)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCC)(H)	C(CC[5a]C[6a]H)(CCH)(COO)	H(CC[5a]C[6a]C)	106.3950	0.000	1	106.3950	0.000	1	106.4385	0.143	4	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCC)(H)	C(CC[5a]C[6a]H)(CCH)(COO)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCC)(H)	C(CC[5a]C[6a]H)(CCH)(COO)	H(CC[5a]C[6a]C)	106.9630	0.000	1	106.9630	0.000	1	106.4385	0.143	4	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:N-3:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCN)(H)	C(CC[5a]C[6a]H)(CC[6a]H)(NCH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCN)(H)	C(CC[5a]C[6a]H)(CC[6a]H)(NCH)	H(CC[5a]C[6a]C)	107.8010	0.000	1	107.8010	0.000	1	107.8010	0.000	1	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C-4:C[6a]-3:C-3:	C-4:	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(CC[6a]C)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(CC[6a]C)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCH)	H(CC[5a]C[6a]C)	106.6470	0.000	1	106.6470	0.000	1	106.6470	0.000	1	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	C[6]-3:C[6a]-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6]C[6]O[6])(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]C[6]H)(CHH)(COO)	H(CC[6a]C[6]C)	C(C[6]C[6]O[6])(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]C[6]H)(CHH)(COO)	H(CC[6a]C[6]C)	106.5380	0.000	1	106.5380	0.000	1	106.5380	0.000	1	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)2(H)	C(CC[6a]CH)(CCN)(CCO)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCC)2(H)	C(CC[6a]CH)(CCN)(CCO)	H(CC[6a]CC)	106.1480	0.000	1	106.1480	0.000	1	106.3490	0.081	2	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6a]O)(CCC)(H)	C(CC[6a]CH)(CC[6a]O)(CHN)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]O)(CCC)(H)	C(CC[6a]CH)(CC[6a]O)(CHN)	H(CC[6a]CC)	106.5500	0.000	1	106.5500	0.000	1	106.3490	0.081	2	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:N-3:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6a]C)(CCN)(H)	C(CC[6a]CH)(NC[6a]H)(CCC)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]C)(CCN)(H)	C(CC[6a]CH)(NC[6a]H)(CCC)	H(CC[6a]CC)	104.4570	0.000	1	104.4570	0.000	1	104.4570	0.000	1	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(NCC)(H)	C(CC[6a]HN)(CCO)(CHH)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CCC)(NCC)(H)	C(CC[6a]HN)(CCO)(CHH)	H(CC[6a]CN)	105.7560	0.000	1	105.7560	0.000	1	107.1419	5.227	7	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(NCS)(H)	C(CC[6a]HN)(CHH)(COO)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CCC)(NCS)(H)	C(CC[6a]HN)(CHH)(COO)	H(CC[6a]CN)	106.4690	0.000	1	106.4690	0.000	1	107.1419	5.227	7	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CCH)(CCO)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CCH)(CCO)	H(CC[6a]CN)	109.0280	0.000	1	109.0280	0.000	1	107.1419	5.227	7	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CCO)(CHH)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CCO)(CHH)	H(CC[6a]CN)	108.3955	2.487	2	108.3955	6.185	2	107.1419	5.227	7	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CC[6a]H)(CCO)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CC[6a]H)(CCO)	H(CC[6a]CN)	103.3880	0.000	1	103.3880	0.000	1	107.1419	5.227	7	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CC[6a]O)(CCH)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CC[6a]O)(CCH)	H(CC[6a]CN)	108.5610	0.000	1	108.5610	0.000	1	107.1419	5.227	7	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]2H)(CC[6a]O)(CHH)	H(CC[6a]2C)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]2H)(CC[6a]O)(CHH)	H(CC[6a]2C)	106.6940	0.000	1	106.6940	0.000	1	106.1673	0.218	3	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)2(CCC)(H)	C(CC[6a]2H)(CC[6a]H)(CC[6a]O)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CCC)(H)	C(CC[6a]2H)(CC[6a]H)(CC[6a]O)	H(CC[6a]2C)	105.8030	0.000	1	105.8030	0.000	1	106.1673	0.218	3	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)2(CCC)(H)	C(CC[6a]2H)(CC[6a]O)(CHH)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CCC)(H)	C(CC[6a]2H)(CC[6a]O)(CHH)	H(CC[6a]2C)	106.0050	0.000	1	106.0050	0.000	1	106.1673	0.218	3	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	C[6a]-3:N-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	C(CC[6a]HN)(CCH)(COO)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	C(CC[6a]HN)(CCH)(COO)	H(CC[6a]CN)	107.1547	0.664	3	107.1547	0.441	3	107.1547	0.441	3	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	C[6a]-3:N[5a]-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(N[5a]C[5a]2)(CCC)(H)	C(CC[6a]N[5a]H)(CCO)(CHH)	H(CC[6a]N[5a]C)	C(C[6a]C[6a]2)(N[5a]C[5a]2)(CCC)(H)	C(CC[6a]N[5a]H)(CCO)(CHH)	H(CC[6a]N[5a]C)	106.8770	0.000	1	106.8770	0.000	1	106.8770	0.000	1	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:3:	4:	N[5]-3:C[6a]-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]N[5]H)(CCC)(COO)	H(CC[6a]N[5]C)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]N[5]H)(CCC)(COO)	H(CC[6a]N[5]C)	105.7040	0.000	1	105.7040	0.000	1	105.7040	0.000	1	106.8652	1.939	31	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:4:	4:	C[6]-3:N[5]-3:C-3:H-1:	C-4:N-3:C-4:	C-4:	C(C[6]C[6]N[6])(N[5]C[5]2)(CCN)(H)	C(CC[6]N[5]H)(NRuH)(CH3)	H(CC[6]N[5]C)	C(C[6]C[6]N[6])(N[5]C[5]2)(CCN)(H)	C(CC[6]N[5]H)(NRuH)(CH3)	H(CC[6]N[5]C)	108.9535	0.054	2	108.9535	0.003	2	108.9535	0.003	2	110.7990	10.219	3	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:3:4:	4:	N-3:C-3:C-3:H-1:	C-4:N-3:C-4:	C-4:	C(NTcC)(CCN)(CHH)(H)	C(CCHN)(NTcO)(CH3)	H(CCCN)	C(NTcC)(CCN)(CHH)(H)	C(CCHN)(NTcO)(CH3)	H(CCCN)	114.4900	0.000	1	114.4900	0.000	1	114.4900	0.000	1	110.7990	10.219	3	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:1:	4:	C-3:C-3:C-3:H-1:	C-4:C-4:H-1:	C-4:	C(CCH)2(CCO)(H)	C(CCCH)(CH3)(H)	H(CC3)	C(CCH)2(CCO)(H)	C(CCCH)(CH3)(H)	H(CC3)	103.5190	0.000	1	103.5190	0.000	1	103.5190	0.000	1	108.0580	3.458	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:1:	4:	C-3:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)3(H)	C(CCCH)(CC3)(O)	H(CC3)	C(CCO)3(H)	C(CCCH)(CC3)(O)	H(CC3)	109.7087	0.286	4	109.7087	0.082	4	108.9319	2.088	8	108.0580	3.458	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:1:	4:	C-3:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCO)3(H)	C(CCCH)(CCHH)(O)	H(CC3)	C(CCO)3(H)	C(CCCH)(CCHH)(O)	H(CC3)	109.6850	0.320	2	109.6850	0.102	2	108.9319	2.088	8	108.0580	3.458	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:1:	4:	C-3:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]C)(CC[6a]N)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CC[6a]C)(CC[6a]N)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	106.6250	0.279	2	106.6250	0.078	2	108.9319	2.088	8	108.0580	3.458	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:1:	4:	C-3:C-3:C-3:H-1:	C[3x6]-4:C-4:O-1:	C-4:	C(CC[3x6]O)(COO)2(H)	C(C[3x6]C[6,6]3)(CCCH)(O)	H(CC3)	C(CC[3x6]O)(COO)2(H)	C(C[3x6]C[6,6]3)(CCCH)(O)	H(CC3)	108.6960	0.000	1	108.6960	0.000	1	108.6960	0.000	1	108.0580	3.458	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:1:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CBrC)(CCO)(H)	C(CC[6a]CH)(CCHH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CBrC)(CCO)(H)	C(CC[6a]CH)(CCHH)(O)	H(CC[6a]CC)	104.6430	0.000	1	104.6430	0.000	1	106.7850	9.176	2	108.0580	3.458	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:1:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CCH)(CCO)(H)	C(CC[6a]CH)(CC3)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCH)(CCO)(H)	C(CC[6a]CH)(CC3)(O)	H(CC[6a]CC)	108.9270	0.000	1	108.9270	0.000	1	106.7850	9.176	2	108.0580	3.458	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:1:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CCO)(NCS)(H)	C(CC[6a]HN)(CC[3]HH)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CCO)(NCS)(H)	C(CC[6a]HN)(CC[3]HH)(O)	H(CC[6a]CN)	107.3310	0.000	1	107.3310	0.000	1	107.3310	0.000	1	108.0580	3.458	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:1:	4:	C[6a]-3:N-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCO)(H)	C(CC[6a]HN)(CH3)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NC[6a]H)(CCO)(H)	C(CC[6a]HN)(CH3)(O)	H(CC[6a]CN)	109.1490	0.331	2	109.1490	0.110	2	109.1490	0.110	2	108.0580	3.458	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:1:	4:	C[6a]-3:N[5]-3:C-3:H-1:	C-4:C[3]-4:O-1:	C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[3]O)(H)	C(CC[6a]N[5]H)(C[3]C[3]2H)(O)	H(CC[6a]N[5]C)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[3]O)(H)	C(CC[6a]N[5]H)(C[3]C[3]2H)(O)	H(CC[6a]N[5]C)	105.5590	0.000	1	105.5590	0.000	1	105.5590	0.000	1	108.0580	3.458	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:1:	4:	C[6a]-3:N[6]-3:C-3:H-1:	C-4:C[3]-4:O-1:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2)(CC[3]O)(H)	C(CC[6a]N[6]H)(C[3]C[3]2H)(O)	H(CC[6a]N[6]C)	C(C[6a]C[6a]2)(N[6]C[6]2)(CC[3]O)(H)	C(CC[6a]N[6]H)(C[3]C[3]2H)(O)	H(CC[6a]N[6]C)	109.3320	0.000	1	109.3320	0.000	1	109.3320	0.000	1	108.0580	3.458	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:1:	4:	N[5]-3:C-3:C-3:H-1:	C-4:C-4:H-1:	C-4:	C(N[5]C[5]2)(CCH)(COO)(H)	C(CN[5]CH)(CCCH)(H)	H(CN[5]CC)	C(N[5]C[5]2)(CCH)(COO)(H)	C(CN[5]CH)(CCCH)(H)	H(CN[5]CC)	107.2510	0.000	1	107.2510	0.000	1	107.2510	0.000	1	108.0580	3.458	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:1:	4:	N[5a]-3:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(N[5a]C[5a,6a]N[5a])(CCO)(CNS)(H)	C(CN[5a]CH)(CC3)(O)	H(CN[5a]CC)	C(N[5a]C[5a,6a]N[5a])(CCO)(CNS)(H)	C(CN[5a]CH)(CC3)(O)	H(CN[5a]CC)	108.1410	0.000	1	108.1410	0.000	1	108.0740	0.009	2	108.0580	3.458	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:1:	4:	N[5a]-3:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(N[5a]C[5a]N[5a])(CCO)(CNS)(H)	C(CN[5a]CH)(CC3)(O)	H(CN[5a]CC)	C(N[5a]C[5a]N[5a])(CCO)(CNS)(H)	C(CN[5a]CH)(CC3)(O)	H(CN[5a]CC)	108.0070	0.000	1	108.0070	0.000	1	108.0740	0.009	2	108.0580	3.458	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:2:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:C-4:N-2:	C-4:	C(C[6a]C[6a]2)(CCN)(COO)(H)	C(CC[6a]CH)(CH3)(NC)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCN)(COO)(H)	C(CC[6a]CH)(CH3)(NC)	H(CC[6a]CC)	108.2210	0.000	1	108.2210	0.000	1	107.6990	0.545	2	106.6812	2.740	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:2:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:C-4:N-2:	C-4:	C(C[6a]C[6a]2)(CCN)(COO)(H)	C(CC[6a]CH)(CH3)(NN)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCN)(COO)(H)	C(CC[6a]CH)(CH3)(NN)	H(CC[6a]CC)	107.1770	0.000	1	107.1770	0.000	1	107.6990	0.545	2	106.6812	2.740	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:2:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:C-4:N-2:	C-4:	C(C[6a]C[6a]2)2(CCN)(H)	C(CC[6a]2H)(CH3)(NN)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CCN)(H)	C(CC[6a]2H)(CH3)(NN)	H(CC[6a]2C)	106.3650	0.000	1	106.3650	0.000	1	106.0320	0.222	2	106.6812	2.740	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:2:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:C-4:N-2:	C-4:	C(C[6a]C[6a]2)2(CCN)(H)	C(CC[6a]2H)(CH3)(NPd)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CCN)(H)	C(CC[6a]2H)(CH3)(NPd)	H(CC[6a]2C)	105.6990	0.000	1	105.6990	0.000	1	106.0320	0.222	2	106.6812	2.740	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:2:	4:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6]-4:C-4:N-2:	C-4:	C(C[6a]C[6a]2)2(CC[6]N)(H)	C(C[6]C[6]2C)(CC[6a]2H)(NC)	H(CC[6a]2C)	C(C[6a]C[6a]2)2(CC[6]N)(H)	C(C[6]C[6]2C)(CC[6a]2H)(NC)	H(CC[6a]2C)	104.1050	0.000	1	104.1050	0.000	1	104.1050	0.000	1	106.6812	2.740	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:2:	4:	C[6a]-3:N-3:C-3:H-1:	C-4:C-4:N-2:	C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCN)(H)	C(CC[6a]HN)(CCCH)(NN)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NC[6a]H)(CCN)(H)	C(CC[6a]HN)(CCCH)(NN)	H(CC[6a]CN)	108.5200	0.000	1	108.5200	0.000	1	108.5200	0.000	1	106.6812	2.740	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:3:	4:	C-3:C-3:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CCC)(CCH)(COO)(H)	C(CCCH)(CH3)(CCC)	H(CC3)	C(CCC)(CCH)(COO)(H)	C(CCCH)(CH3)(CCC)	H(CC3)	107.4410	0.000	1	107.4410	0.000	1	107.4410	0.000	1	107.1484	1.274	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:3:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(C[6a]C[5,6a]C[6a])(CCC)(COO)(H)	C(CC[6a]CH)(CH3)(CCC)	H(CC[6a]CC)	C(C[6a]C[5,6a]C[6a])(CCC)(COO)(H)	C(CC[6a]CH)(CH3)(CCC)	H(CC[6a]CC)	107.2440	0.000	1	107.2440	0.000	1	106.1205	1.760	4	107.1484	1.274	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:3:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(CCH)(H)	C(CC[6a]CH)(CCHH)(CNiC)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCC)(CCH)(H)	C(CC[6a]CH)(CCHH)(CNiC)	H(CC[6a]CC)	106.8940	0.000	1	106.8940	0.000	1	106.1205	1.760	4	107.1484	1.274	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:3:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)2(H)	C(CC[6a]CH)(CH3)(CCH)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCC)2(H)	C(CC[6a]CH)(CH3)(CCH)	H(CC[6a]CC)	106.0720	0.000	1	106.0720	0.000	1	106.1205	1.760	4	107.1484	1.274	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:3:	4:	C[6a]-3:C-3:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CN[5]C)(CCC)(H)	C(CC[6a]CH)(CH3)(CCH)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CN[5]C)(CCC)(H)	C(CC[6a]CH)(CH3)(CCH)	H(CC[6a]CC)	104.2720	0.000	1	104.2720	0.000	1	106.1205	1.760	4	107.1484	1.274	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:3:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-4:C-3:	C-4:	C(C[6a]C[6a,6a]C[6a])(CCC)(NHS)(H)	C(CC[6a]HN)(CH3)(CHH)	H(CC[6a]CN)	C(C[6a]C[6a,6a]C[6a])(CCC)(NHS)(H)	C(CC[6a]HN)(CH3)(CHH)	H(CC[6a]CN)	106.8340	0.130	2	106.8340	0.017	2	107.5310	1.288	7	107.1484	1.274	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:3:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CH3)(CCC)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CH3)(CCC)	H(CC[6a]CN)	107.5380	1.203	2	107.5380	1.448	2	107.5310	1.288	7	107.1484	1.274	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:3:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CH3)(CCH)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CH3)(CCH)	H(CC[6a]CN)	107.1125	0.162	2	107.1125	0.026	2	107.5310	1.288	7	107.1484	1.274	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:3:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CH3)(CHH)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CH3)(CHH)	H(CC[6a]CN)	109.7480	0.000	1	109.7480	0.000	1	107.5310	1.288	7	107.1484	1.274	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:3:	4:	C[6a]-3:C-3:N-3:H-1:	C-4:Si-4:C-3:	C-4:	C(C[6a]C[6a]2)(CSiC)(NCH)(H)	C(CC[6a]HN)(SiC3)(CCH)	H(CC[6a]CN)	C(C[6a]C[6a]2)(CSiC)(NCH)(H)	C(CC[6a]HN)(SiC3)(CCH)	H(CC[6a]CN)	106.8970	0.000	1	106.8970	0.000	1	106.8970	0.000	1	107.1484	1.274	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:3:	4:	C[6a]-3:N-3:C-3:H-1:	C-4:P-4:C-3:	C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCP)(H)	C(CC[6a]HN)(PO3)(CHH)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NC[6a]H)(CCP)(H)	C(CC[6a]HN)(PO3)(CHH)	H(CC[6a]CN)	107.7790	0.000	1	107.7790	0.000	1	107.7790	0.000	1	107.1484	1.274	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:3:	4:	C[6a]-3:N-3:C-3:H-1:	C-4:Si-4:C-3:	C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CSiC)(H)	C(CC[6a]HN)(SiC3)(CCH)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NC[6a]H)(CSiC)(H)	C(CC[6a]HN)(SiC3)(CCH)	H(CC[6a]CN)	107.5930	0.000	1	107.5930	0.000	1	107.5930	0.000	1	107.1484	1.274	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:3:	4:	C[6a]-3:O-3:C-3:H-1:	C-4:P-4:C-3:	C-4:	C(C[6a]C[6a]2)(OOsH)(CCP)(H)	C(CC[6a]HO)(PC[6a]3)(COsH)	H(CC[6a]CO)	C(C[6a]C[6a]2)(OOsH)(CCP)(H)	C(CC[6a]HO)(PC[6a]3)(COsH)	H(CC[6a]CO)	107.4650	0.000	1	107.4650	0.000	1	107.4650	0.000	1	107.1484	1.274	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:3:1:	4:4:4:	4:	C-3:C-3:N-3:H-1:	C-4:C-4:C-4:	C-4:	C(CCC)(COO)(NHS)(H)	C(CC[6a]HH)(CCHN)(CH3)	H(CCCN)	C(CCC)(COO)(NHS)(H)	C(CC[6a]HH)(CCHN)(CH3)	H(CCCN)	106.7970	0.000	1	106.7970	0.000	1	106.7970	0.000	1	106.7970	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:2:4:	4:	C-3:C-3:C-4:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]C)(CC[6a]N)(CH3)(H)	C(C[6a]C[6a]2)(NC[6a])(CCCH)	H(CC3)	C(CC[6a]C)(CC[6a]N)(CH3)(H)	C(C[6a]C[6a]2)(NC[6a])(CCCH)	H(CC3)	107.3730	0.000	1	107.3730	0.000	1	107.3730	0.000	1	107.3730	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:3:4:	4:	C-3:C-3:C-4:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CC[6a]N)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCCH)	H(CC3)	C(CC[6a]C)(CC[6a]N)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCCH)	H(CC3)	107.3620	0.000	1	107.3620	0.000	1	107.3620	0.000	1	107.9857	0.293	3	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:3:4:	4:	C-3:O-3:C-4:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(OAl2)(CC3)(H)	C(C[6a]C[6a]2)(CC[6a]Al)(CCHO)	H(CCCO)	C(CC[6a]C)(OAl2)(CC3)(H)	C(C[6a]C[6a]2)(CC[6a]Al)(CCHO)	H(CCCO)	108.2975	0.056	2	108.2975	0.003	2	108.2975	0.003	2	107.9857	0.293	3	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	B[5]-3:C-3:C-4:H-1:	N[6]-3:C-4:O-1:	C-4:	C(B[5]O[5]2)(CN[6]O)(CH3)(H)	C(N[6]C[6]2)(CB[5]CH)(O)	H(CB[5]CC)	C(B[5]O[5]2)(CN[6]O)(CH3)(H)	C(N[6]C[6]2)(CB[5]CH)(O)	H(CB[5]CC)	107.6400	0.000	1	107.6400	0.000	1	107.6400	0.000	1	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C-3:C-3:C-4:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)2(CCHH)(H)	C(C[5a]C[5a]N[5a])(CCCH)(O)	H(CC3)	C(CC[5a]O)2(CCHH)(H)	C(C[5a]C[5a]N[5a])(CCCH)(O)	H(CC3)	107.5960	2.210	2	107.5960	4.886	2	107.5960	4.886	2	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C-3:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CN[5]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]O)(CN[5]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	109.6835	0.213	2	109.6835	0.045	2	109.0867	0.291	7	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C-3:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CN[5a]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]O)(CN[5a]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	109.5880	0.000	1	109.5880	0.000	1	109.0867	0.291	7	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C-3:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)2(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]O)2(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	108.7205	0.046	2	108.7205	0.002	2	109.0867	0.291	7	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C-3:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)2(CCHN)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]O)2(CCHN)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	108.6055	0.046	2	108.6055	0.002	2	109.0867	0.291	7	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C-3:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CN[5]O)(CH3)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	H(CC3)	C(CC[6a]O)(CN[5]O)(CH3)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	H(CC3)	109.6615	0.231	2	109.6615	0.053	2	109.6615	0.053	2	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C-3:C-3:C-4:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CN[5a]O)(CH3)(H)	C(N[5a]C[5a]N[5a])(CCCH)(O)	H(CC3)	C(CC[6a]O)(CN[5a]O)(CH3)(H)	C(N[5a]C[5a]N[5a])(CCCH)(O)	H(CC3)	109.6090	0.000	1	109.6090	0.000	1	109.6090	0.000	1	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C-3:N-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(NC[6a]C)(CHHN)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	C(CC[6a]O)(NC[6a]C)(CHHN)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	106.8520	0.000	1	106.8520	0.000	1	108.2046	0.622	5	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C-3:N-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(NC[6a]H)(CH3)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	C(CC[6a]O)(NC[6a]H)(CH3)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	108.6313	0.232	3	108.6313	0.054	3	108.2046	0.622	5	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C-3:N-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(NC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	C(CC[6a]O)(NC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	108.2770	0.000	1	108.2770	0.000	1	108.2046	0.622	5	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C[5a]-3:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(O)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(O)	H(CC[5a]CC)	108.0555	0.105	2	108.0555	0.011	2	108.3385	0.180	4	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C[5a]-3:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5a]C[5a]2)(CC[6a]O)(CCCH)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(O)	H(CC[5a]CC)	C(C[5a]C[5a]2)(CC[6a]O)(CCCH)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(O)	H(CC[5a]CC)	108.2980	0.000	1	108.2980	0.000	1	108.3385	0.180	4	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C[5a]-3:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5a]C[5a]N[5a])(CC[6a]O)(CCCH)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(O)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CC[6a]O)(CCCH)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(O)	H(CC[5a]CC)	108.9450	0.000	1	108.9450	0.000	1	108.3385	0.180	4	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C[6]-3:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]C[6]O[6])(CC[6a]O)(CH3)(H)	C(C[6a]C[6a]2)(CC[6]CH)(O)	H(CC[6]CC)	C(C[6]C[6]O[6])(CC[6a]O)(CH3)(H)	C(C[6a]C[6a]2)(CC[6]CH)(O)	H(CC[6]CC)	108.9230	0.000	1	108.9230	0.000	1	108.9230	0.000	1	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C[6a]-3:C-3:C-4:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[5a]O)(CCFF)(H)	C(C[5a]N[5a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[5a]O)(CCFF)(H)	C(C[5a]N[5a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	107.1150	0.000	1	107.1150	0.000	1	108.5832	3.151	4	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C[6a]-3:C-3:C-4:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[5a]O)(CCFH)(H)	C(C[5a]N[5a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[5a]O)(CCFH)(H)	C(C[5a]N[5a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	108.3280	0.000	1	108.3280	0.000	1	108.5832	3.151	4	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C[6a]-3:C-3:C-4:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	H(CC[6a]CC)	107.7500	0.000	1	107.7500	0.000	1	108.5832	3.151	4	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C[6a]-3:C-3:C-4:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[5a]O)(CCl3)(H)	C(C[5a]N[5a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[5a]O)(CCl3)(H)	C(C[5a]N[5a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	111.1400	0.000	1	111.1400	0.000	1	108.5832	3.151	4	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	108.1277	1.463	3	108.1277	2.139	3	108.2967	0.670	11	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	108.2318	0.597	6	108.2318	0.357	6	108.2967	0.670	11	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]O)(CHHO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]O)(CHHO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	108.4940	0.000	1	108.4940	0.000	1	108.2967	0.670	11	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]O)(CHHS)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]O)(CHHS)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	108.9960	0.000	1	108.9960	0.000	1	108.2967	0.670	11	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C[6a]-3:C-3:C-4:H-1:	N[3]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[3]O)(CH3)(H)	C(N[3]C[3]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CN[3]O)(CH3)(H)	C(N[3]C[3]2)(CC[6a]CH)(O)	H(CC[6a]CC)	104.5940	0.000	1	104.5940	0.000	1	104.5940	0.000	1	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C[6a]-3:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(CN[5]O)(CCHH)(H)	C(N[5]C[5]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a,6a]C[6a])(CN[5]O)(CCHH)(H)	C(N[5]C[5]2)(CC[6a]CH)(O)	H(CC[6a]CC)	109.0780	0.000	1	109.0780	0.000	1	108.6896	0.278	19	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C[6a]-3:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[5]O)(CCCH)(H)	C(N[5]C[5]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CN[5]O)(CCCH)(H)	C(N[5]C[5]2)(CC[6a]CH)(O)	H(CC[6a]CC)	109.0740	0.000	1	109.0740	0.000	1	108.6896	0.278	19	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C[6a]-3:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C(N[5]C[5,5,6]S[5])(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C(N[5]C[5,5,6]S[5])(CC[6a]CH)(O)	H(CC[6a]CC)	108.5735	0.456	2	108.5735	0.208	2	108.6896	0.278	19	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C[6a]-3:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C(N[5]C[5]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C(N[5]C[5]2)(CC[6a]CH)(O)	H(CC[6a]CC)	108.6149	0.202	7	108.6149	0.041	7	108.6896	0.278	19	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C[6a]-3:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C(N[5]C[5]N[5])(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C(N[5]C[5]N[5])(CC[6a]CH)(O)	H(CC[6a]CC)	108.2798	0.662	5	108.2798	0.438	5	108.6896	0.278	19	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C[6a]-3:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[5]O)(CHHN)(H)	C(N[5]C[5]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CN[5]O)(CHHN)(H)	C(N[5]C[5]2)(CC[6a]CH)(O)	H(CC[6a]CC)	109.7200	0.000	1	109.7200	0.000	1	108.6896	0.278	19	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C[6a]-3:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[5]O)(CHOO)(H)	C(N[5]C[5]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CN[5]O)(CHOO)(H)	C(N[5]C[5]2)(CC[6a]CH)(O)	H(CC[6a]CC)	109.0610	0.000	1	109.0610	0.000	1	108.6896	0.278	19	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C[6a]-3:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]N[6a])(CN[5]O)(CCHH)(H)	C(N[5]C[5]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]N[6a])(CN[5]O)(CCHH)(H)	C(N[5]C[5]2)(CC[6a]CH)(O)	H(CC[6a]CC)	109.3190	0.000	1	109.3190	0.000	1	108.6896	0.278	19	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C[6a]-3:C-3:C-4:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[5a]O)(CCCH)(H)	C(N[5a]C[5a]N[5a])(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CN[5a]O)(CCCH)(H)	C(N[5a]C[5a]N[5a])(CC[6a]CH)(O)	H(CC[6a]CC)	108.3720	0.000	1	108.3720	0.000	1	108.3720	0.000	1	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C[6a]-3:C-3:C-4:H-1:	N[6]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	C(N[6]C[6]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	C(N[6]C[6]2)(CC[6a]CH)(O)	H(CC[6a]CC)	109.0285	0.742	4	109.0285	0.551	4	108.7133	0.477	7	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C[6a]-3:C-3:C-4:H-1:	N[6]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[6]O)(CH3)(H)	C(N[6]C[6,6a]C[6])(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CN[6]O)(CH3)(H)	C(N[6]C[6,6a]C[6])(CC[6a]CH)(O)	H(CC[6a]CC)	108.5880	0.000	1	108.5880	0.000	1	108.7133	0.477	7	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	C[6a]-3:C-3:C-4:H-1:	N[6]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CN[6]O)(CH3)(H)	C(N[6]C[6]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CN[6]O)(CH3)(H)	C(N[6]C[6]2)(CC[6a]CH)(O)	H(CC[6a]CC)	108.1455	0.392	2	108.1455	0.154	2	108.7133	0.477	7	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	N[5]-3:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(N[5]C[5]2)(CN[5]O)(CCCH)(H)	C(N[5]C[5]2)(CN[5]CH)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CN[5]O)(CCCH)(H)	C(N[5]C[5]2)(CN[5]CH)(O)	H(CN[5]CC)	108.6660	0.000	1	108.6660	0.000	1	108.6660	0.000	1	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	N[6]-3:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(N[6]C[6]2)(CC[6a]O)(CH3)(H)	C(C[6a]C[6a]2)(CN[6]CH)(O)	H(CN[6]CC)	C(N[6]C[6]2)(CC[6a]O)(CH3)(H)	C(C[6a]C[6a]2)(CN[6]CH)(O)	H(CN[6]CC)	107.0130	0.000	1	107.0130	0.000	1	107.0130	0.000	1	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:1:	4:	N[6]-3:C-3:C-4:H-1:	N[6]-3:C-4:O-1:	C-4:	C(N[6]C[6]2)(CN[6]O)(CH3)(H)	C(N[6]C[6]2)(CN[6]CH)(O)	H(CN[6]CC)	C(N[6]C[6]2)(CN[6]O)(CH3)(H)	C(N[6]C[6]2)(CN[6]CH)(O)	H(CN[6]CC)	107.4805	0.418	2	107.4805	0.175	2	107.4805	0.175	2	108.4853	0.933	70	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:2:	4:	C[5a]-3:C-3:C-4:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(C[5a]C[5a]S[5a])(CC[6a]N)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(NN)	H(CC[5a]CC)	C(C[5a]C[5a]S[5a])(CC[6a]N)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(NN)	H(CC[5a]CC)	107.0910	0.000	1	107.0910	0.000	1	107.0910	0.000	1	106.5575	8.238	11	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:2:	4:	C[6]-3:C-3:P-4:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(C[6]C[6]N[6])(CC[6a]N)(PReCC)(H)	C(C[6a]C[6a]2)(CC[6]HP)(NRe)	H(CC[6]CP)	C(C[6]C[6]N[6])(CC[6a]N)(PReCC)(H)	C(C[6a]C[6a]2)(CC[6]HP)(NRe)	H(CC[6]CP)	113.8870	0.000	1	113.8870	0.000	1	113.8870	0.000	1	106.5575	8.238	11	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:2:	4:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(C[6a]C[6a]2)(CC[6a]N)(CBr3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]N)(CBr3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	H(CC[6a]CC)	105.2300	0.000	1	105.2300	0.000	1	105.5304	2.830	8	106.5575	8.238	11	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:2:	4:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(C[6a]C[6a]2)(CC[6a]N)(CCl3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]N)(CCl3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	H(CC[6a]CC)	105.5790	0.096	2	105.5790	0.009	2	105.5304	2.830	8	106.5575	8.238	11	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:2:	4:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(C[6a]C[6a]2)(CC[6a]N)(CF3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]N)(CF3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	H(CC[6a]CC)	104.2643	1.851	3	104.2643	3.426	3	105.5304	2.830	8	106.5575	8.238	11	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:2:	4:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(C[6a]C[6a]2)(CC[6a]N)(CSeHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NN)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]N)(CSeHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NN)	H(CC[6a]CC)	107.5310	0.204	2	107.5310	0.041	2	105.5304	2.830	8	106.5575	8.238	11	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:2:	4:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C-4:O-2:	C-4:	C(C[6a]C[6a]2)(CC[6a]O)(CRuCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(ORu)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]O)(CRuCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(ORu)	H(CC[6a]CC)	106.9120	0.000	1	106.9120	0.000	1	106.9120	0.000	1	106.5575	8.238	11	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:3:	4:	C[6]-3:C-3:P-4:H-1:	C[6a]-3:C-4:N-3:	C-4:	C(C[6]C[6]N[6])(CC[6a]N)(PReCC)(H)	C(C[6a]C[6a]2)(CC[6]HP)(NReC)	H(CC[6]CP)	C(C[6]C[6]N[6])(CC[6a]N)(PReCC)(H)	C(C[6a]C[6a]2)(CC[6]HP)(NReC)	H(CC[6]CP)	112.5950	0.000	1	112.5950	0.000	1	112.5950	0.000	1	108.8120	7.678	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:3:	4:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6a]C)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5]H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]C)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5]H)	H(CC[6a]CC)	106.7490	0.305	2	106.7490	0.093	2	107.5510	1.976	3	108.8120	7.678	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	3:4:3:	4:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6a]C)(CNiCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]Ni)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]C)(CNiCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]Ni)	H(CC[6a]CC)	109.1550	0.000	1	109.1550	0.000	1	107.5510	1.976	3	108.8120	7.678	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	4:2:1:	4:	C[6a]-3:C-3:C-4:H-1:	C-4:N-2:Cl-1:	C-4:	C(C[6a]C[6a]2)(CClN)(CF3)(H)	C(CC[6a]CH)(NO)(Cl)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CClN)(CF3)(H)	C(CC[6a]CH)(NO)(Cl)	H(CC[6a]CC)	107.0790	0.000	1	107.0790	0.000	1	107.0790	0.000	1	107.0790	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	4:3:1:	4:	C[6a]-3:C-3:C-4:H-1:	C-4:C-3:Br-1:	C-4:	C(C[6a]C[6a]2)(CBrC)(CF3)(H)	C(CC[6a]CH)(CC[6a]Br)(Br)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CBrC)(CF3)(H)	C(CC[6a]CH)(CC[6a]Br)(Br)	H(CC[6a]CC)	105.4438	0.500	5	105.4438	0.250	5	105.4438	0.250	5	105.4438	0.250	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	4:4:1:	4:	C-3:C-3:C-4:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)2(CCHH)(H)	C(C[5]C[5]2Fe)(CCCH)(O)	H(CC3)	C(CC[5]O)2(CCHH)(H)	C(C[5]C[5]2Fe)(CCCH)(O)	H(CC3)	108.4507	1.221	6	108.4507	1.490	6	108.4507	1.490	6	108.3224	1.357	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	4:4:1:	4:	C[6a]-3:C-3:P-4:H-1:	C[3]-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[3]O)(PO3)(H)	C(C[3]C[3]2H)(CC[6a]HP)(O)	H(CC[6a]CP)	C(C[6a]C[6a]2)(CC[3]O)(PO3)(H)	C(C[3]C[3]2H)(CC[6a]HP)(O)	H(CC[6a]CP)	107.5530	0.000	1	107.5530	0.000	1	107.5530	0.000	1	108.3224	1.357	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:3:4:1:	4:4:3:	4:	C[6a]-3:C-3:C-4:H-1:	C[5]-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CC[5]C)(CCHH)(H)	C(C[5]C[5,6a]O[5]O)(CC[6a]CH)(CCH)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[5]C)(CCHH)(H)	C(C[5]C[5,6a]O[5]O)(CC[6a]CH)(CCH)	H(CC[6a]CC)	106.6300	0.000	1	106.6300	0.000	1	106.6300	0.000	1	106.6300	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:2:4:	4:	C-3:C-4:H-1:H-1:	C[5]-3:S-2:C-4:	C-4:	C(CC[5]S)(CH3)(H)2	C(C[5]C[5]2)(SC[6a])(CCHH)	H(CCCH)	C(CC[5]S)(CH3)(H)2	C(C[5]C[5]2)(SC[6a])(CCHH)	H(CCCH)	109.3355	0.006	2	109.3355	0.000	2	109.3355	0.000	2	108.8451	0.273	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:2:4:	4:	C-3:C-4:H-1:H-1:	C[6]-3:P-2:C-4:	C-4:	C(CC[6]P)(CCHH)(H)2	C(C[6]N[6]2)(PC[6a])(CCHH)	H(CCCH)	C(CC[6]P)(CCHH)(H)2	C(C[6]N[6]2)(PC[6a])(CCHH)	H(CCCH)	108.2957	0.296	6	108.2957	0.088	6	108.2957	0.088	6	108.8451	0.273	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:2:4:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]N)(CCHH)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	H(CCCH)	C(CC[6a]N)(CCHH)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	H(CCCH)	109.0652	0.171	5	109.0652	0.029	5	109.1759	0.055	7	108.8451	0.273	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:2:4:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]N)(CHHN)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	H(CCCH)	C(CC[6a]N)(CHHN)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	H(CCCH)	109.4525	0.026	2	109.4525	0.001	2	109.1759	0.055	7	108.8451	0.273	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C-3:C[6a]-3:C-4:	C-4:	C(CC[6a]C)(CH3)(H)2	C(CC[5x3,5x5,20x6]C[6a])(C[6a]C[6a]2)(CCHH)	H(CCCH)	C(CC[6a]C)(CH3)(H)2	C(CC[5x3,5x5,20x6]C[6a])(C[6a]C[6a]2)(CCHH)	H(CCCH)	109.3795	2.480	4	109.3795	6.148	4	109.3795	6.148	4	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C[6a]-3:C-4:	C-4:	C(CC[6a]C[5])(CCHH)(H)2	C(C[5]C[5,6a]2)(C[6a]C[6a]2)(CCHH)	H(CCCH)	C(CC[6a]C[5])(CCHH)(H)2	C(C[5]C[5,6a]2)(C[6a]C[6a]2)(CCHH)	H(CCCH)	108.9705	0.037	2	108.9705	0.001	2	108.8034	0.070	11	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C[6a]-3:C-4:	C-4:	C(CC[6a]C[5])(CCHH)(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)	H(CCCH)	C(CC[6a]C[5])(CCHH)(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)	H(CCCH)	108.3875	0.022	2	108.3875	0.000	2	108.8034	0.070	11	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C[6a]-3:C-4:	C-4:	C(CC[6a]C[5])(CC[6a]CH)(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)	H(CCCH)	C(CC[6a]C[5])(CC[6a]CH)(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)	H(CCCH)	108.7980	0.238	3	108.7980	0.057	3	108.8034	0.070	11	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C[6a]-3:C-4:	C-4:	C(CC[6a]C[5])(CC[6a]CH)(H)2	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCHH)	H(CCCH)	C(CC[6a]C[5])(CC[6a]CH)(H)2	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCHH)	H(CCCH)	108.7595	0.028	2	108.7595	0.001	2	108.8034	0.070	11	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C[6a]-3:C-4:	C-4:	C(CC[6a]C[5])(CH3)(H)2	C(C[5]C[5,5]O[5])(C[6a]C[6a]2)(CCHH)	H(CCCH)	C(CC[6a]C[5])(CH3)(H)2	C(C[5]C[5,5]O[5])(C[6a]C[6a]2)(CCHH)	H(CCCH)	109.1040	0.011	2	109.1040	0.000	2	108.8034	0.070	11	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[5]-3:N-3:C-4:	C-4:	C(CC[5]N)(CH3)(H)2	C(C[5]C[5]2)(NC[6a]H)(CCHH)	H(CCCH)	C(CC[5]N)(CH3)(H)2	C(C[5]C[5]2)(NC[6a]H)(CCHH)	H(CCCH)	109.2803	0.049	6	109.2803	0.002	6	109.2803	0.002	6	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-3:C-4:	C-4:	C(CC[5a]C)(CCHH)(H)2	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	H(CCCH)	C(CC[5a]C)(CCHH)(H)2	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	H(CCCH)	108.4990	0.000	1	108.4990	0.000	1	108.8647	0.042	7	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-3:C-4:	C-4:	C(CC[5a]C)(CH3)(H)2	C(C[5a]C[5a]2)(CC[6a]2)(CCHH)	H(CCCH)	C(CC[5a]C)(CH3)(H)2	C(C[5a]C[5a]2)(CC[6a]2)(CCHH)	H(CCCH)	108.8980	0.290	2	108.8980	0.084	2	108.8647	0.042	7	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-3:C-4:	C-4:	C(CC[5a]C)(CH3)(H)2	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	H(CCCH)	C(CC[5a]C)(CH3)(H)2	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	H(CCCH)	108.9045	0.025	2	108.9045	0.001	2	108.8647	0.042	7	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-3:C-4:	C-4:	C(CC[5a]C)(CHHN)(H)2	C(C[5a]C[5a]2)(CC[6a]H)(CCHH)	H(CCCH)	C(CC[5a]C)(CHHN)(H)2	C(C[5a]C[5a]2)(CC[6a]H)(CCHH)	H(CCCH)	108.9745	0.060	2	108.9745	0.004	2	108.8647	0.042	7	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5]-3:C-4:	C-4:	C(CC[5a]C[5])(CCHH)(H)2	C(C[5a]C[5a]2)(C[5]C[5]2)(CCHH)	H(CCCH)	C(CC[5a]C[5])(CCHH)(H)2	C(C[5a]C[5a]2)(C[5]C[5]2)(CCHH)	H(CCCH)	109.0330	0.606	4	109.0330	0.367	4	109.0211	2.944	17	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5]-3:C-4:	C-4:	C(CC[5a]C[5])(CCHH)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	H(CCCH)	C(CC[5a]C[5])(CCHH)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	H(CCCH)	108.5897	2.294	8	108.5897	5.262	8	109.0211	2.944	17	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5]-3:C-4:	C-4:	C(CC[5a]C[5])(CH3)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	H(CCCH)	C(CC[5a]C[5])(CH3)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	H(CCCH)	109.7018	1.157	5	109.7018	1.338	5	109.0211	2.944	17	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(CC[5a]2)(CCCH)(H)2	C(C[5a]C[5a]N[5a])2(CCHH)	H(CCCH)	C(CC[5a]2)(CCCH)(H)2	C(C[5a]C[5a]N[5a])2(CCHH)	H(CCCH)	108.5949	0.239	13	108.5949	0.057	13	109.0582	0.203	53	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(CC[5a]2)(CCHH)(H)2	C(C[5a]C[5a]N[5a])2(CCHH)	H(CCCH)	C(CC[5a]2)(CCHH)(H)2	C(C[5a]C[5a]N[5a])2(CCHH)	H(CCCH)	109.2295	0.432	33	109.2295	0.187	33	109.0582	0.203	53	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(CC[5a]2)(CH3)(H)2	C(C[5a]C[5a]N[5a])2(CCHH)	H(CCCH)	C(CC[5a]2)(CH3)(H)2	C(C[5a]C[5a]N[5a])2(CCHH)	H(CCCH)	109.1110	0.129	7	109.1110	0.017	7	109.0582	0.203	53	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:N-3:C-4:	C-4:	C(CC[5a]N)(CCHH)(H)2	C(C[5a]C[5a]2)(NC[6a]Ru)(CCHH)	H(CCCH)	C(CC[5a]N)(CCHH)(H)2	C(C[5a]C[5a]2)(NC[6a]Ru)(CCHH)	H(CCCH)	109.1110	0.030	2	109.1110	0.001	2	109.3882	0.097	6	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:N-3:C-4:	C-4:	C(CC[5a]N)(CH3)(H)2	C(C[5a]C[5a]2)(NC[6a]Cu)(CCHH)	H(CCCH)	C(CC[5a]N)(CH3)(H)2	C(C[5a]C[5a]2)(NC[6a]Cu)(CCHH)	H(CCCH)	109.2750	0.004	2	109.2750	0.000	2	109.3882	0.097	6	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:N-3:C-4:	C-4:	C(CC[5a]N)(CH3)(H)2	C(C[5a]C[5a]2)(NC[6a]Ru)(CCHH)	H(CCCH)	C(CC[5a]N)(CH3)(H)2	C(C[5a]C[5a]2)(NC[6a]Ru)(CCHH)	H(CCCH)	109.7785	0.037	2	109.7785	0.001	2	109.3882	0.097	6	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6]-3:C-3:C-4:	C-4:	C(CC[6]C)(CCHH)(H)2	C(C[6]C[6]N[6])(CC[6a]Ir)(CCHH)	H(CCCH)	C(CC[6]C)(CCHH)(H)2	C(C[6]C[6]N[6])(CC[6a]Ir)(CCHH)	H(CCCH)	107.7914	0.174	8	107.7914	0.030	8	107.7914	0.030	8	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6]-3:C[6a]-3:C-4:	C-4:	C(CC[6a]C[6])(CCHH)(H)2	C(C[6]C[5a,6]C[6,6a])(C[6a]C[6a]2)(CCHH)	H(CCCH)	C(CC[6a]C[6])(CCHH)(H)2	C(C[6]C[5a,6]C[6,6a])(C[6a]C[6a]2)(CCHH)	H(CCCH)	108.7005	0.188	4	108.7005	0.035	4	108.8229	0.036	8	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6]-3:C[6a]-3:C-4:	C-4:	C(CC[6a]C[6])(CH3)(H)2	C(C[6]O[6]S[6])(C[6a]C[6a]2)(CCHH)	H(CCCH)	C(CC[6a]C[6])(CH3)(H)2	C(C[6]O[6]S[6])(C[6a]C[6a]2)(CCHH)	H(CCCH)	108.9453	0.091	4	108.9453	0.008	4	108.8229	0.036	8	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(CCCN)(H)2	C(C[6]C[6]2)(NC[6a]H)(CCHH)	H(CCCH)	C(CC[6]N)(CCCN)(H)2	C(C[6]C[6]2)(NC[6a]H)(CCHH)	H(CCCH)	108.7450	0.004	2	108.7450	0.000	2	108.8981	0.272	85	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(CCHH)(H)2	C(C[6]C[6]N[6])(NC[6a]Co)(CCHH)	H(CCCH)	C(CC[6]N)(CCHH)(H)2	C(C[6]C[6]N[6])(NC[6a]Co)(CCHH)	H(CCCH)	108.8831	0.681	28	108.8831	0.464	28	108.8981	0.272	85	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(CCHH)(H)2	C(C[6]C[6]N[6])(NC[6a]Cr)(CCHH)	H(CCCH)	C(CC[6]N)(CCHH)(H)2	C(C[6]C[6]N[6])(NC[6a]Cr)(CCHH)	H(CCCH)	108.6763	0.822	10	108.6763	0.676	10	108.8981	0.272	85	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(CCHH)(H)2	C(C[6]C[6]N[6])(NC[6a]Fe)(CCHH)	H(CCCH)	C(CC[6]N)(CCHH)(H)2	C(C[6]C[6]N[6])(NC[6a]Fe)(CCHH)	H(CCCH)	108.7934	0.295	14	108.7934	0.087	14	108.8981	0.272	85	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(CCHH)(H)2	C(C[6]C[6]N[6])(NC[6a]Ni)(CCHH)	H(CCCH)	C(CC[6]N)(CCHH)(H)2	C(C[6]C[6]N[6])(NC[6a]Ni)(CCHH)	H(CCCH)	108.8882	0.262	8	108.8882	0.069	8	108.8981	0.272	85	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(CH3)(H)2	C(C[6]C[6]N[6])(NC[6a]Al)(CCHH)	H(CCCH)	C(CC[6]N)(CH3)(H)2	C(C[6]C[6]N[6])(NC[6a]Al)(CCHH)	H(CCCH)	109.1265	0.059	2	109.1265	0.003	2	108.8981	0.272	85	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(CH3)(H)2	C(C[6]C[6]N[6])(NC[6a]Co)(CCHH)	H(CCCH)	C(CC[6]N)(CH3)(H)2	C(C[6]C[6]N[6])(NC[6a]Co)(CCHH)	H(CCCH)	108.8500	0.120	4	108.8500	0.014	4	108.8981	0.272	85	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(CH3)(H)2	C(C[6]C[6]N[6])(NC[6a]Fe)(CCHH)	H(CCCH)	C(CC[6]N)(CH3)(H)2	C(C[6]C[6]N[6])(NC[6a]Fe)(CCHH)	H(CCCH)	109.1115	0.228	13	109.1115	0.052	13	108.8981	0.272	85	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(CH3)(H)2	C(C[6]C[6]N[6])(NC[6a]Ti)(CCHH)	H(CCCH)	C(CC[6]N)(CH3)(H)2	C(C[6]C[6]N[6])(NC[6a]Ti)(CCHH)	H(CCCH)	109.2600	0.056	4	109.2600	0.003	4	108.8981	0.272	85	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6]-3:P-3:C-4:	C-4:	C(CC[6]P)(CCHH)(H)2	C(C[6]N[6]2)(PC[6a]Pd)(CCHH)	H(CCCH)	C(CC[6]P)(CCHH)(H)2	C(C[6]N[6]2)(PC[6a]Pd)(CCHH)	H(CCCH)	108.6625	0.026	2	108.6625	0.001	2	108.6625	0.001	2	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[5]H)(CCHH)	H(CCCH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[5]H)(CCHH)	H(CCCH)	108.6850	0.018	2	108.6850	0.000	2	109.0150	0.477	152	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]2)(CCHH)	H(CCCH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]2)(CCHH)	H(CCCH)	109.0085	0.185	6	109.0085	0.034	6	109.0150	0.477	152	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]Br)(CCHH)	H(CCCH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]Br)(CCHH)	H(CCCH)	109.1255	0.127	4	109.1255	0.016	4	109.0150	0.477	152	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	H(CCCH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	H(CCCH)	108.9742	0.200	6	108.9742	0.040	6	109.0150	0.477	152	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]C[6])(CCHH)	H(CCCH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]C[6])(CCHH)	H(CCCH)	110.2280	0.014	2	110.2280	0.000	2	109.0150	0.477	152	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	H(CCCH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	H(CCCH)	109.1470	0.404	4	109.1470	0.164	4	109.0150	0.477	152	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)	H(CCCH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)	H(CCCH)	109.7585	0.009	2	109.7585	0.000	2	109.0150	0.477	152	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CCrHH)(H)2	C(C[6a]C[6a]2)(CC[6a]Cr)(CCHH)	H(CCCH)	C(CC[6a]C)(CCrHH)(H)2	C(C[6a]C[6a]2)(CC[6a]Cr)(CCHH)	H(CCCH)	110.6080	2.222	2	110.6080	4.936	2	109.0150	0.477	152	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CF3)(H)2	C(C[6a]C[6a]2)(CC[6a]2)(CCHH)	H(CCCH)	C(CC[6a]C)(CF3)(H)2	C(C[6a]C[6a]2)(CC[6a]2)(CCHH)	H(CCCH)	108.8470	0.000	1	108.8470	0.000	1	109.0150	0.477	152	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[5a]O)(CCHH)	H(CCCH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[5a]O)(CCHH)	H(CCCH)	109.1410	0.008	2	109.1410	0.000	2	109.0150	0.477	152	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]2)(CCHH)	H(CCCH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]2)(CCHH)	H(CCCH)	108.9342	0.180	47	108.9342	0.033	47	109.0150	0.477	152	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	H(CCCH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	H(CCCH)	108.9542	0.106	17	108.9542	0.011	17	109.0150	0.477	152	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]C[5])(CCHH)	H(CCCH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]C[5])(CCHH)	H(CCCH)	109.1637	1.154	8	109.1637	1.333	8	109.0150	0.477	152	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]N)(CCHH)	H(CCCH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]N)(CCHH)	H(CCCH)	108.7998	0.175	4	108.7998	0.030	4	109.0150	0.477	152	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]N[6])(CCHH)	H(CCCH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]N[6])(CCHH)	H(CCCH)	108.6150	0.021	2	108.6150	0.000	2	109.0150	0.477	152	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)	H(CCCH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)	H(CCCH)	109.1732	0.287	36	109.1732	0.083	36	109.0150	0.477	152	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]O)(CCHH)	H(CCCH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]O)(CCHH)	H(CCCH)	109.0030	0.008	2	109.0030	0.000	2	109.0150	0.477	152	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CHHO)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	H(CCCH)	C(CC[6a]C)(CHHO)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	H(CCCH)	109.2690	0.000	1	109.2690	0.000	1	109.0150	0.477	152	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CRuCC)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	H(CCCH)	C(CC[6a]C)(CRuCC)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	H(CCCH)	104.5575	0.623	2	104.5575	0.388	2	109.0150	0.477	152	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CSi2H)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	H(CCCH)	C(CC[6a]C)(CSi2H)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	H(CCCH)	109.5540	0.058	2	109.5540	0.003	2	109.0150	0.477	152	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C[5]-3:C-4:	C-4:	C(CC[6a]C[5])(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)	H(CCCH)	C(CC[6a]C[5])(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)	H(CCCH)	109.2570	0.000	1	109.2570	0.000	1	109.2570	0.000	1	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(CCCO)(H)2	C(C[6a]C[6a]2)(NC[6]Zn)(CCHH)	H(CCCH)	C(CC[6a]N)(CCCO)(H)2	C(C[6a]C[6a]2)(NC[6]Zn)(CCHH)	H(CCCH)	108.5423	0.040	3	108.5423	0.002	3	108.3703	0.056	6	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(CCCO)(H)2	C(C[6a]C[6a]2)(NC[6a]Al)(CCHH)	H(CCCH)	C(CC[6a]N)(CCCO)(H)2	C(C[6a]C[6a]2)(NC[6a]Al)(CCHH)	H(CCCH)	108.1983	0.222	3	108.1983	0.049	3	108.3703	0.056	6	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:N-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(NCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]2)(CHHN)	H(CCHN)	C(CC[6a]C)(NCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]2)(CHHN)	H(CCHN)	108.8050	0.004	2	108.8050	0.000	2	108.8050	0.000	2	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:3:4:	4:	C-3:P-4:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(PCCN)(H)2	C(C[6a]C[6a]2)(NC[6a]Ni)(CHHP)	H(CCHP)	C(CC[6a]N)(PCCN)(H)2	C(C[6a]C[6a]2)(NC[6a]Ni)(CHHP)	H(CCHP)	107.7020	0.000	2	107.7020	0.000	2	107.7020	0.000	2	108.9492	0.526	370	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:B-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(BHHN)(H)2	C(C[6a]C[6a]2)(CBHH)(O)	H(CBCH)	C(CC[6a]O)(BHHN)(H)2	C(C[6a]C[6a]2)(CBHH)(O)	H(CBCH)	110.1895	0.018	2	110.1895	0.000	2	110.1895	0.000	2	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:Br-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(CH3)(Br)(H)	C(C[5a]C[5a]N[5a])(CBrCH)(O)	H(CBrCC)	C(CC[5a]O)(CH3)(Br)(H)	C(C[5a]C[5a]N[5a])(CBrCH)(O)	H(CBrCC)	109.5000	0.000	1	109.5000	0.000	1	109.5000	0.000	1	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:Br-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CBrCH)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	H(CBrCC)	C(CC[6a]O)(CBrCH)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	H(CBrCC)	109.5220	0.000	1	109.5220	0.000	1	109.3237	0.030	3	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:Br-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	H(CBrCC)	C(CC[6a]O)(CCHO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	H(CBrCC)	109.2130	0.000	1	109.2130	0.000	1	109.3237	0.030	3	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:Br-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CH3)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	H(CBrCC)	C(CC[6a]O)(CH3)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	H(CBrCC)	109.2360	0.000	1	109.2360	0.000	1	109.3237	0.030	3	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:Br-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCHH)(Br)(H)	C(N[5]C[5,5,6]S[5])(CBrCH)(O)	H(CBrCC)	C(CN[5]O)(CCHH)(Br)(H)	C(N[5]C[5,5,6]S[5])(CBrCH)(O)	H(CBrCC)	109.0140	0.000	1	109.0140	0.000	1	108.8205	0.075	2	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:Br-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CH3)(Br)(H)	C(N[5]C[5]2)(CBrCH)(O)	H(CBrCC)	C(CN[5]O)(CH3)(Br)(H)	C(N[5]C[5]2)(CBrCH)(O)	H(CBrCC)	108.6270	0.000	1	108.6270	0.000	1	108.8205	0.075	2	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:Br-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(CCHH)(Br)(H)	C(N[6]C[6,6]C[6])(CBrCH)(O)	H(CBrCC)	C(CN[6]O)(CCHH)(Br)(H)	C(N[6]C[6,6]C[6])(CBrCH)(O)	H(CBrCC)	110.6780	0.000	1	110.6780	0.000	1	110.3900	0.166	2	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:Br-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(CH3)(Br)(H)	C(N[6]C[6,6]C[6])(CBrCH)(O)	H(CBrCC)	C(CN[6]O)(CH3)(Br)(H)	C(N[6]C[6,6]C[6])(CBrCH)(O)	H(CBrCC)	110.1020	0.000	1	110.1020	0.000	1	110.3900	0.166	2	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:Cl-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHN)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(O)	H(CClCC)	C(CC[6a]O)(CCHN)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(O)	H(CClCC)	110.1110	0.000	1	110.1110	0.000	1	109.8360	0.151	2	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:Cl-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CClCH)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(O)	H(CClCC)	C(CC[6a]O)(CClCH)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(O)	H(CClCC)	109.5610	0.000	1	109.5610	0.000	1	109.8360	0.151	2	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:F-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CF3)(F)(H)	C(N[5]C[5,6a]C[5])(CCFH)(O)	H(CCCF)	C(CN[5]O)(CF3)(F)(H)	C(N[5]C[5,6a]C[5])(CCFH)(O)	H(CCCF)	110.7380	0.144	2	110.7380	0.021	2	110.7380	0.021	2	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[3]-3:C-4:Cl-1:	C-4:	C(CC[3]Cl)(CCHH)(H)2	C(C[3]C[3]2)(CCHH)(Cl)	H(CCCH)	C(CC[3]Cl)(CCHH)(H)2	C(C[3]C[3]2)(CCHH)(Cl)	H(CCCH)	108.2945	0.159	4	108.2945	0.025	4	108.2945	0.025	4	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[4]-3:C-4:Cl-1:	C-4:	C(CC[4]Cl)(CCHH)(H)2	C(C[4]C[4]2)(CCHH)(Cl)	H(CCCH)	C(CC[4]Cl)(CCHH)(H)2	C(C[4]C[4]2)(CCHH)(Cl)	H(CCCH)	109.4310	0.035	2	109.4310	0.001	2	109.4310	0.001	2	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[4]-3:C-4:H-1:	C-4:	C(CC[4]H)(CCHH)(H)2	C(C[4]C[4]2)(CCHH)(H)	H(CCCH)	C(CC[4]H)(CCHH)(H)2	C(C[4]C[4]2)(CCHH)(H)	H(CCCH)	109.6935	0.060	2	109.6935	0.004	2	108.9669	0.246	8	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[4]-3:C-4:H-1:	C-4:	C(CC[4]H)(CHHN)(H)2	C(C[4]C[4]2)(CCHH)(H)	H(CCCH)	C(CC[4]H)(CHHN)(H)2	C(C[4]C[4]2)(CCHH)(H)	H(CCCH)	108.6010	0.202	4	108.6010	0.041	4	108.9669	0.246	8	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[4]-3:C-4:H-1:	C-4:	C(CC[4]H)(CHHO)(H)2	C(C[4]C[4]N[4])(CCHH)(H)	H(CCCH)	C(CC[4]H)(CHHO)(H)2	C(C[4]C[4]N[4])(CCHH)(H)	H(CCCH)	108.9720	0.040	2	108.9720	0.002	2	108.9669	0.246	8	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5,6]-3:C-4:H-1:	C-4:	C(CC[5,6]H)(CCHN)(H)2	C(C[5,6]C[5,5,6]C[5,6])(CCHH)(H)	H(CCCH)	C(CC[5,6]H)(CCHN)(H)2	C(C[5,6]C[5,5,6]C[5,6])(CCHH)(H)	H(CCCH)	109.0960	0.761	2	109.0960	0.579	2	109.0960	0.579	2	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(CCHH)(H)2	C(C[5]C[5,5a]2)(CCHH)(H)	H(CCCH)	C(CC[5]H)(CCHH)(H)2	C(C[5]C[5,5a]2)(CCHH)(H)	H(CCCH)	108.7750	0.050	4	108.7750	0.002	4	109.1329	1.465	31	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(CCHH)(H)2	C(C[5]C[5,6]C[5])(CCHH)(H)	H(CCCH)	C(CC[5]H)(CCHH)(H)2	C(C[5]C[5,6]C[5])(CCHH)(H)	H(CCCH)	109.0815	0.025	2	109.0815	0.001	2	109.1329	1.465	31	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(CCHH)(H)2	C(C[5]C[5,6]O[5])(CCHH)(H)	H(CCCH)	C(CC[5]H)(CCHH)(H)2	C(C[5]C[5,6]O[5])(CCHH)(H)	H(CCCH)	108.8405	0.018	2	108.8405	0.000	2	109.1329	1.465	31	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(CCHH)(H)2	C(C[5]C[5]2)(CCHH)(H)	H(CCCH)	C(CC[5]H)(CCHH)(H)2	C(C[5]C[5]2)(CCHH)(H)	H(CCCH)	108.8565	1.458	6	108.8565	2.124	6	109.1329	1.465	31	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(CCHH)(H)2	C(C[5]C[5]N[5])(CCHH)(H)	H(CCCH)	C(CC[5]H)(CCHH)(H)2	C(C[5]C[5]N[5])(CCHH)(H)	H(CCCH)	111.9480	3.906	2	111.9480	15.257	2	109.1329	1.465	31	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(CH3)(H)2	C(C[5]C[5,6]C[5])(CCHH)(H)	H(CCCH)	C(CC[5]H)(CH3)(H)2	C(C[5]C[5,6]C[5])(CCHH)(H)	H(CCCH)	109.0535	0.012	2	109.0535	0.000	2	109.1329	1.465	31	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(CH3)(H)2	C(C[5]C[5,6a]2)(CCHH)(H)	H(CCCH)	C(CC[5]H)(CH3)(H)2	C(C[5]C[5,6a]2)(CCHH)(H)	H(CCCH)	109.3000	0.013	2	109.3000	0.000	2	109.1329	1.465	31	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(CH3)(H)2	C(C[5]C[5,6a]C[5])(CCHH)(H)	H(CCCH)	C(CC[5]H)(CH3)(H)2	C(C[5]C[5,6a]C[5])(CCHH)(H)	H(CCCH)	108.7400	0.045	2	108.7400	0.002	2	109.1329	1.465	31	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(CH3)(H)2	C(C[5]C[5]N[5])(CCHH)(H)	H(CCCH)	C(CC[5]H)(CH3)(H)2	C(C[5]C[5]N[5])(CCHH)(H)	H(CCCH)	109.1660	0.020	2	109.1660	0.000	2	109.1329	1.465	31	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(CH3)(H)2	C(C[5]C[5]O[5])(CCHH)(H)	H(CCCH)	C(CC[5]H)(CH3)(H)2	C(C[5]C[5]O[5])(CCHH)(H)	H(CCCH)	108.6980	0.035	2	108.6980	0.001	2	109.1329	1.465	31	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(CHHN)(H)2	C(C[5]C[5,5]C[5])(CCHH)(H)	H(CCCH)	C(CC[5]H)(CHHN)(H)2	C(C[5]C[5,5]C[5])(CCHH)(H)	H(CCCH)	108.7370	0.000	1	108.7370	0.000	1	109.1329	1.465	31	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(CHHN)(H)2	C(C[5]C[5,6]C[5])(CCHH)(H)	H(CCCH)	C(CC[5]H)(CHHN)(H)2	C(C[5]C[5,6]C[5])(CCHH)(H)	H(CCCH)	109.1225	0.226	4	109.1225	0.051	4	109.1329	1.465	31	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:O-1:	C-4:	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]2)(CCHH)(O)	H(CCCH)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]2)(CCHH)(O)	H(CCCH)	109.1765	0.006	2	109.1765	0.000	2	108.8203	0.182	7	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:O-1:	C-4:	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]N[5])(CCHH)(O)	H(CCCH)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]N[5])(CCHH)(O)	H(CCCH)	108.2085	0.019	2	108.2085	0.000	2	108.8203	0.182	7	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:O-1:	C-4:	C(CC[5]O)(CCHO)(H)2	C(C[5]C[5,6]C[5])(CCHH)(O)	H(CCCH)	C(CC[5]O)(CCHO)(H)2	C(C[5]C[5,6]C[5])(CCHH)(O)	H(CCCH)	108.9995	0.035	2	108.9995	0.001	2	108.8203	0.182	7	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:O-1:	C-4:	C(CC[5]O)(CH3)(H)2	C(C[5]C[5]2)(CCHH)(O)	H(CCCH)	C(CC[5]O)(CH3)(H)2	C(C[5]C[5]2)(CCHH)(O)	H(CCCH)	108.9730	0.000	1	108.9730	0.000	1	108.8203	0.182	7	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(CC3)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	H(CCCH)	C(CC[5a]O)(CC3)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	H(CCCH)	108.6324	0.402	5	108.6324	0.162	5	108.7037	0.419	105	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(CC3)(H)2	C(C[5a]C[5a]2)(CCHH)(O)	H(CCCH)	C(CC[5a]O)(CC3)(H)2	C(C[5a]C[5a]2)(CCHH)(O)	H(CCCH)	107.5115	0.006	2	107.5115	0.000	2	108.7037	0.419	105	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(CC3)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(O)	H(CCCH)	C(CC[5a]O)(CC3)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(O)	H(CCCH)	107.4190	0.013	2	107.4190	0.000	2	108.7037	0.419	105	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(CC3)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	H(CCCH)	C(CC[5a]O)(CC3)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	H(CCCH)	108.6295	0.054	2	108.6295	0.003	2	108.7037	0.419	105	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(CCCH)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	H(CCCH)	C(CC[5a]O)(CCCH)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	H(CCCH)	108.2117	0.062	4	108.2117	0.004	4	108.7037	0.419	105	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(CCCH)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	H(CCCH)	C(CC[5a]O)(CCCH)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	H(CCCH)	108.5457	0.239	4	108.5457	0.057	4	108.7037	0.419	105	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(CCHH)(H)2	C(C[5a]C[5a,6]O[5a])(CCHH)(O)	H(CCCH)	C(CC[5a]O)(CCHH)(H)2	C(C[5a]C[5a,6]O[5a])(CCHH)(O)	H(CCCH)	108.6846	0.032	10	108.6846	0.001	10	108.7037	0.419	105	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(CCHH)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	H(CCCH)	C(CC[5a]O)(CCHH)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	H(CCCH)	108.9740	0.051	2	108.9740	0.003	2	108.7037	0.419	105	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(CCHH)(H)2	C(C[5a]C[5a]2)(CCHH)(O)	H(CCCH)	C(CC[5a]O)(CCHH)(H)2	C(C[5a]C[5a]2)(CCHH)(O)	H(CCCH)	108.9022	0.078	5	108.9022	0.006	5	108.7037	0.419	105	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(CCHH)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(O)	H(CCCH)	C(CC[5a]O)(CCHH)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(O)	H(CCCH)	108.6144	0.835	24	108.6144	0.697	24	108.7037	0.419	105	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(CCHH)(H)2	C(C[5a]C[5a]O[5a])(CCHH)(O)	H(CCCH)	C(CC[5a]O)(CCHH)(H)2	C(C[5a]C[5a]O[5a])(CCHH)(O)	H(CCCH)	108.9920	0.045	2	108.9920	0.002	2	108.7037	0.419	105	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(CCHH)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	H(CCCH)	C(CC[5a]O)(CCHH)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	H(CCCH)	108.9270	0.691	24	108.9270	0.477	24	108.7037	0.419	105	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(CCHO)(H)2	C(C[5a]C[5a]O[5a])(CCHH)(O)	H(CCCH)	C(CC[5a]O)(CCHO)(H)2	C(C[5a]C[5a]O[5a])(CCHH)(O)	H(CCCH)	108.8630	0.066	2	108.8630	0.004	2	108.7037	0.419	105	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(CH3)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	H(CCCH)	C(CC[5a]O)(CH3)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	H(CCCH)	108.9147	0.275	7	108.9147	0.076	7	108.7037	0.419	105	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(CHHN)(H)2	C(C[5a]C[5a]2)(CCHH)(O)	H(CCCH)	C(CC[5a]O)(CHHN)(H)2	C(C[5a]C[5a]2)(CCHH)(O)	H(CCCH)	108.2746	0.246	5	108.2746	0.061	5	108.7037	0.419	105	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(CHHN)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	H(CCCH)	C(CC[5a]O)(CHHN)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	H(CCCH)	109.6915	0.022	2	109.6915	0.000	2	108.7037	0.419	105	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(CHHN)(H)2	C(C[5a]N[5a,6a]C[5a])(CCHH)(O)	H(CCCH)	C(CC[5a]O)(CHHN)(H)2	C(C[5a]N[5a,6a]C[5a])(CCHH)(O)	H(CCCH)	109.7215	0.026	2	109.7215	0.001	2	108.7037	0.419	105	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(CHHO)(H)2	C(C[5a]C[5a]2)(CCHH)(O)	H(CCCH)	C(CC[5a]O)(CHHO)(H)2	C(C[5a]C[5a]2)(CCHH)(O)	H(CCCH)	107.9620	0.000	1	107.9620	0.000	1	108.7037	0.419	105	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(CC[6]H)(CCHH)(H)2	C(C[6]C[5,6]C[6])(CCHH)(H)	H(CCCH)	C(CC[6]H)(CCHH)(H)2	C(C[6]C[5,6]C[6])(CCHH)(H)	H(CCCH)	109.4885	0.984	6	109.4885	0.969	6	109.2093	0.500	35	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(CC[6]H)(CCHH)(H)2	C(C[6]C[5,6]N[6])(CCHH)(H)	H(CCCH)	C(CC[6]H)(CCHH)(H)2	C(C[6]C[5,6]N[6])(CCHH)(H)	H(CCCH)	107.6660	0.010	2	107.6660	0.000	2	109.2093	0.500	35	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(CC[6]H)(CCHH)(H)2	C(C[6]C[6,6a]C[6])(CCHH)(H)	H(CCCH)	C(CC[6]H)(CCHH)(H)2	C(C[6]C[6,6a]C[6])(CCHH)(H)	H(CCCH)	109.0455	0.135	10	109.0455	0.018	10	109.2093	0.500	35	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(CC[6]H)(CCHH)(H)2	C(C[6]C[6,6a]N[5,6])(CCHH)(H)	H(CCCH)	C(CC[6]H)(CCHH)(H)2	C(C[6]C[6,6a]N[5,6])(CCHH)(H)	H(CCCH)	108.7085	0.632	4	108.7085	0.400	4	109.2093	0.500	35	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(CC[6]H)(CCHH)(H)2	C(C[6]C[6]2)(CCHH)(H)	H(CCCH)	C(CC[6]H)(CCHH)(H)2	C(C[6]C[6]2)(CCHH)(H)	H(CCCH)	109.4961	0.418	7	109.4961	0.174	7	109.2093	0.500	35	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(CC[6]H)(CH3)(H)2	C(C[6]C[6]O[6])(CCHH)(H)	H(CCCH)	C(CC[6]H)(CH3)(H)2	C(C[6]C[6]O[6])(CCHH)(H)	H(CCCH)	109.1095	0.013	2	109.1095	0.000	2	109.2093	0.500	35	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(CC[6]H)(CHHN)(H)2	C(C[6]C[6,6a]2)(CCHH)(H)	H(CCCH)	C(CC[6]H)(CHHN)(H)2	C(C[6]C[6,6a]2)(CCHH)(H)	H(CCCH)	110.0207	0.029	4	110.0207	0.001	4	109.2093	0.500	35	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-3:C-4:I-1:	C-4:	C(CC[6]I)(CCHH)(H)2	C(C[6]C[6,6a]O[6])(CCHH)(I)	H(CCCH)	C(CC[6]I)(CCHH)(H)2	C(C[6]C[6,6a]O[6])(CCHH)(I)	H(CCCH)	108.8015	0.176	4	108.8015	0.031	4	108.8015	0.031	4	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-3:C-4:O-1:	C-4:	C(CC[6]O)(CCHH)(H)2	C(C[6]C[5,6]C[6])(CCHH)(O)	H(CCCH)	C(CC[6]O)(CCHH)(H)2	C(C[6]C[5,6]C[6])(CCHH)(O)	H(CCCH)	108.9788	0.654	6	108.9788	0.428	6	108.9018	0.415	11	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-3:C-4:O-1:	C-4:	C(CC[6]O)(CCHH)(H)2	C(C[6]C[6,6a]C[6])(CCHH)(O)	H(CCCH)	C(CC[6]O)(CCHH)(H)2	C(C[6]C[6,6a]C[6])(CCHH)(O)	H(CCCH)	108.8260	0.000	1	108.8260	0.000	1	108.9018	0.415	11	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-3:C-4:O-1:	C-4:	C(CC[6]O)(CCHH)(H)2	C(C[6]C[6]2)(CCHH)(O)	H(CCCH)	C(CC[6]O)(CCHH)(H)2	C(C[6]C[6]2)(CCHH)(O)	H(CCCH)	108.8053	0.803	4	108.8053	0.645	4	108.9018	0.415	11	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:	C-4:	C(CC[6a]H)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(H)	H(CCCH)	C(CC[6a]H)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(H)	H(CCCH)	109.5900	0.064	4	109.5900	0.004	4	109.1742	0.163	9	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:	C-4:	C(CC[6a]H)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(H)	H(CCCH)	C(CC[6a]H)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(H)	H(CCCH)	108.8416	0.108	5	108.8416	0.012	5	109.1742	0.163	9	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CC3)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CC3)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	107.5806	1.271	8	107.5806	1.614	8	108.7855	0.526	394	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCCH)(H)2	C(C[6a]C[5,6a]C[6a])(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CCCH)(H)2	C(C[6a]C[5,6a]C[6a])(CCHH)(O)	H(CCCH)	108.6085	0.013	2	108.6085	0.000	2	108.7855	0.526	394	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCCH)(H)2	C(C[6a]C[5a,6a]C[6a])(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CCCH)(H)2	C(C[6a]C[5a,6a]C[6a])(CCHH)(O)	H(CCCH)	109.2790	0.011	2	109.2790	0.000	2	108.7855	0.526	394	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCCH)(H)2	C(C[6a]C[6,6a]C[6a])(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CCCH)(H)2	C(C[6a]C[6,6a]C[6a])(CCHH)(O)	H(CCCH)	108.7345	0.021	2	108.7345	0.000	2	108.7855	0.526	394	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCCH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CCCH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.8057	0.417	47	108.8057	0.174	47	108.7855	0.526	394	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCCO)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CCCO)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.9610	0.052	2	108.9610	0.003	2	108.7855	0.526	394	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCFH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CCFH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.6410	0.000	1	108.6410	0.000	1	108.7855	0.526	394	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHH)(H)2	C(C[6a]C[5a,6a]C[6a])(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CCHH)(H)2	C(C[6a]C[5a,6a]C[6a])(CCHH)(O)	H(CCCH)	107.9985	1.339	2	107.9985	1.792	2	108.7855	0.526	394	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHH)(H)2	C(C[6a]C[6,6a]C[6a])(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CCHH)(H)2	C(C[6a]C[6,6a]C[6a])(CCHH)(O)	H(CCCH)	108.6587	0.028	4	108.6587	0.001	4	108.7855	0.526	394	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHH)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CCHH)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(O)	H(CCCH)	109.3505	0.032	2	109.3505	0.001	2	108.7855	0.526	394	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.7384	0.769	220	108.7384	0.591	220	108.7855	0.526	394	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHN)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CCHN)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.9779	0.983	13	108.9779	0.966	13	108.7855	0.526	394	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHN)(H)2	C(C[6a]C[6a]N[6a])(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CCHN)(H)2	C(C[6a]C[6a]N[6a])(CCHH)(O)	H(CCCH)	109.3565	0.005	2	109.3565	0.000	2	108.7855	0.526	394	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHO)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CCHO)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	109.2461	0.114	10	109.2461	0.013	10	108.7855	0.526	394	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHP)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CCHP)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	109.2390	0.000	1	109.2390	0.000	1	108.7855	0.526	394	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHS)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CCHS)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.9608	0.289	4	108.9608	0.084	4	108.7855	0.526	394	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCOP)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CCOP)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	110.0640	0.031	2	110.0640	0.001	2	108.7855	0.526	394	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CF3)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CF3)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.8245	0.095	6	108.8245	0.009	6	108.7855	0.526	394	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CFFH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CFFH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.9270	0.040	2	108.9270	0.002	2	108.7855	0.526	394	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CH3)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CH3)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(O)	H(CCCH)	108.5455	0.036	2	108.5455	0.001	2	108.7855	0.526	394	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.7806	0.675	29	108.7806	0.455	29	108.7855	0.526	394	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CHHN)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CHHN)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	109.0058	0.557	25	109.0058	0.310	25	108.7855	0.526	394	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CHHS)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CHHS)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	109.2895	0.094	4	109.2895	0.009	4	108.7855	0.526	394	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CHPP)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]O)(CHPP)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.7230	0.025	2	108.7230	0.001	2	108.7855	0.526	394	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[4]-3:C-4:O-1:	C-4:	C(CN[4]O)(CCHH)(H)2	C(N[4]C[4]2)(CCHH)(O)	H(CCCH)	C(CN[4]O)(CCHH)(H)2	C(N[4]C[4]2)(CCHH)(O)	H(CCCH)	108.2683	0.248	3	108.2683	0.061	3	108.2683	0.061	3	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:	C-4:	C(CN[5]H)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)(H)	H(CCCH)	C(CN[5]H)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)(H)	H(CCCH)	110.1612	0.208	4	110.1612	0.043	4	110.1612	0.043	4	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCCH)(H)2	C(N[5]C[5,5,6]S[5])(CCHH)(O)	H(CCCH)	C(CN[5]O)(CCCH)(H)2	C(N[5]C[5,5,6]S[5])(CCHH)(O)	H(CCCH)	108.7747	0.389	4	108.7747	0.151	4	108.7992	1.836	119	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCCH)(H)2	C(N[5]C[5,6a]C[5])(CCHH)(O)	H(CCCH)	C(CN[5]O)(CCCH)(H)2	C(N[5]C[5,6a]C[5])(CCHH)(O)	H(CCCH)	108.6450	0.143	4	108.6450	0.020	4	108.7992	1.836	119	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCCH)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	C(CN[5]O)(CCCH)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	109.3311	0.226	10	109.3311	0.051	10	108.7992	1.836	119	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCHH)(H)2	C(N[5]C[5,5]C[5])(CCHH)(O)	H(CCCH)	C(CN[5]O)(CCHH)(H)2	C(N[5]C[5,5]C[5])(CCHH)(O)	H(CCCH)	108.6236	0.145	8	108.6236	0.021	8	108.7992	1.836	119	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCHH)(H)2	C(N[5]C[5,6]C[5])(CCHH)(O)	H(CCCH)	C(CN[5]O)(CCHH)(H)2	C(N[5]C[5,6]C[5])(CCHH)(O)	H(CCCH)	108.0879	2.176	34	108.0879	4.737	34	108.7992	1.836	119	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	C(CN[5]O)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	109.1698	1.046	28	109.1698	1.095	28	108.7992	1.836	119	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCHH)(H)2	C(N[5]C[5]N[5])(CCHH)(O)	H(CCCH)	C(CN[5]O)(CCHH)(H)2	C(N[5]C[5]N[5])(CCHH)(O)	H(CCCH)	109.1560	0.121	9	109.1560	0.015	9	108.7992	1.836	119	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCHN)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	C(CN[5]O)(CCHN)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	109.4115	0.019	2	109.4115	0.000	2	108.7992	1.836	119	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCHO)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	C(CN[5]O)(CCHO)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	109.3875	0.318	4	109.3875	0.101	4	108.7992	1.836	119	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CF3)(H)2	C(N[5]C[5,6a]C[5])(CCHH)(O)	H(CCCH)	C(CN[5]O)(CF3)(H)2	C(N[5]C[5,6a]C[5])(CCHH)(O)	H(CCCH)	108.9400	0.013	2	108.9400	0.000	2	108.7992	1.836	119	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CH3)(H)2	C(N[5]C[5,5,6]C[5])(CCHH)(O)	H(CCCH)	C(CN[5]O)(CH3)(H)2	C(N[5]C[5,5,6]C[5])(CCHH)(O)	H(CCCH)	109.4430	0.033	2	109.4430	0.001	2	108.7992	1.836	119	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CH3)(H)2	C(N[5]C[5,6a]C[5])(CCHH)(O)	H(CCCH)	C(CN[5]O)(CH3)(H)2	C(N[5]C[5,6a]C[5])(CCHH)(O)	H(CCCH)	109.1545	0.022	2	109.1545	0.000	2	108.7992	1.836	119	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CH3)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	C(CN[5]O)(CH3)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	108.7960	0.020	2	108.7960	0.000	2	108.7992	1.836	119	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CH3)(H)2	C(N[5]C[5]N[5])(CCHH)(O)	H(CCCH)	C(CN[5]O)(CH3)(H)2	C(N[5]C[5]N[5])(CCHH)(O)	H(CCCH)	109.0320	0.309	4	109.0320	0.095	4	108.7992	1.836	119	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CH3)(H)2	C(N[5]Se[5]C[5])(CCHH)(O)	H(CCCH)	C(CN[5]O)(CH3)(H)2	C(N[5]Se[5]C[5])(CCHH)(O)	H(CCCH)	108.8905	0.035	2	108.8905	0.001	2	108.7992	1.836	119	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CHHN)(H)2	C(N[5]C[5,5,6]S[5])(CCHH)(O)	H(CCCH)	C(CN[5]O)(CHHN)(H)2	C(N[5]C[5,5,6]S[5])(CCHH)(O)	H(CCCH)	109.0165	0.019	2	109.0165	0.000	2	108.7992	1.836	119	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[5]-3:C-4:S-1:	C-4:	C(CN[5]S)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)(S)	H(CCCH)	C(CN[5]S)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)(S)	H(CCCH)	109.1410	0.014	2	109.1410	0.000	2	109.1410	0.000	2	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:	C-4:	C(CN[5a]H)(CH3)(H)2	C(N[5a]C[5a]2)(CCHH)(H)	H(CCCH)	C(CN[5a]H)(CH3)(H)2	C(N[5a]C[5a]2)(CCHH)(H)	H(CCCH)	111.5215	0.037	2	111.5215	0.001	2	111.5215	0.001	2	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CN[5a]O)(CCCH)(H)2	C(N[5a]C[5a]2)(CCHH)(O)	H(CCCH)	C(CN[5a]O)(CCCH)(H)2	C(N[5a]C[5a]2)(CCHH)(O)	H(CCCH)	109.2430	0.126	2	109.2430	0.016	2	109.1971	0.077	19	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CN[5a]O)(CCHH)(H)2	C(N[5a]C[5a,5a]2)(CCHH)(O)	H(CCCH)	C(CN[5a]O)(CCHH)(H)2	C(N[5a]C[5a,5a]2)(CCHH)(O)	H(CCCH)	109.1405	0.054	4	109.1405	0.003	4	109.1971	0.077	19	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CN[5a]O)(CCHH)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(O)	H(CCCH)	C(CN[5a]O)(CCHH)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(O)	H(CCCH)	109.2735	0.400	8	109.2735	0.160	8	109.1971	0.077	19	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CN[5a]O)(CCHS)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(O)	H(CCCH)	C(CN[5a]O)(CCHS)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(O)	H(CCCH)	109.3550	0.000	1	109.3550	0.000	1	109.1971	0.077	19	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CN[5a]O)(CH3)(H)2	C(N[5a]C[5a,6a]2)(CCHH)(O)	H(CCCH)	C(CN[5a]O)(CH3)(H)2	C(N[5a]C[5a,6a]2)(CCHH)(O)	H(CCCH)	109.1575	0.006	2	109.1575	0.000	2	109.1971	0.077	19	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CN[5a]O)(CHHN)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(O)	H(CCCH)	C(CN[5a]O)(CHHN)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(O)	H(CCCH)	108.9195	0.033	2	108.9195	0.001	2	109.1971	0.077	19	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[6,6]-3:C-4:O-1:	C-4:	C(CN[6,6]O)(CH3)(H)2	C(N[6,6]C[4,6,6]2)(CCHH)(O)	H(CCCH)	C(CN[6,6]O)(CH3)(H)2	C(N[6,6]C[4,6,6]2)(CCHH)(O)	H(CCCH)	109.1620	0.156	2	109.1620	0.024	2	109.1620	0.024	2	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(CCHH)(H)2	C(N[6]C[6]2)(CCHH)(O)	H(CCCH)	C(CN[6]O)(CCHH)(H)2	C(N[6]C[6]2)(CCHH)(O)	H(CCCH)	109.2788	0.509	11	109.2788	0.259	11	109.2106	1.644	34	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(CCHH)(H)2	C(N[6]C[6]N[6])(CCHH)(O)	H(CCCH)	C(CN[6]O)(CCHH)(H)2	C(N[6]C[6]N[6])(CCHH)(O)	H(CCCH)	108.7153	2.555	6	108.7153	6.526	6	109.2106	1.644	34	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(CH3)(H)2	C(N[6]C[6]2)(CCHH)(O)	H(CCCH)	C(CN[6]O)(CH3)(H)2	C(N[6]C[6]2)(CCHH)(O)	H(CCCH)	108.9403	0.082	6	108.9403	0.007	6	109.2106	1.644	34	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(CH3)(H)2	C(N[6]C[6]N[6])(CCHH)(O)	H(CCCH)	C(CN[6]O)(CH3)(H)2	C(N[6]C[6]N[6])(CCHH)(O)	H(CCCH)	109.2244	0.168	5	109.2244	0.028	5	109.2106	1.644	34	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(CHHN)(H)2	C(N[6]C[6]2)(CCHH)(O)	H(CCCH)	C(CN[6]O)(CHHN)(H)2	C(N[6]C[6]2)(CCHH)(O)	H(CCCH)	109.8398	1.706	6	109.8398	2.909	6	109.2106	1.644	34	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[6a]-3:C-4:O-1:	C-4:	C(CN[6a]O)(CCCH)(H)2	C(N[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CN[6a]O)(CCCH)(H)2	C(N[6a]C[6a]2)(CCHH)(O)	H(CCCH)	109.1220	0.011	2	109.1220	0.000	2	109.1672	0.005	6	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:C-4:H-1:H-1:	N[6a]-3:C-4:O-1:	C-4:	C(CN[6a]O)(CCHH)(H)2	C(N[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CN[6a]O)(CCHH)(H)2	C(N[6a]C[6a]2)(CCHH)(O)	H(CCCH)	109.1898	0.076	4	109.1898	0.006	4	109.1672	0.005	6	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:N-4:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(NH3)(H)2	C(C[5]N[5]2)(CHHN)(H)	H(CCHN)	C(CC[5]H)(NH3)(H)2	C(C[5]N[5]2)(CHHN)(H)	H(CCHN)	110.1370	0.037	2	110.1370	0.001	2	110.1370	0.001	2	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:N-4:H-1:H-1:	C[6a]-3:C-4:H-1:	C-4:	C(CC[6a]H)(NH3)(H)2	C(C[6a]C[6a]2)(CHHN)(H)	H(CCHN)	C(CC[6a]H)(NH3)(H)2	C(C[6a]C[6a]2)(CHHN)(H)	H(CCHN)	109.9430	0.047	2	109.9430	0.002	2	109.9430	0.002	2	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:N-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(NH3)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	H(CCHN)	C(CC[6a]O)(NH3)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	H(CCHN)	109.6085	0.023	2	109.6085	0.001	2	109.6085	0.001	2	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:N-4:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(NH3)(H)2	C(N[5]C[5]2)(CHHN)(O)	H(CCHN)	C(CN[5]O)(NH3)(H)2	C(N[5]C[5]2)(CHHN)(O)	H(CCHN)	109.4605	0.175	4	109.4605	0.031	4	109.4605	0.031	4	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:P-4:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(PO3)(H)2	C(N[5]C[5,5]C[5])(CHHP)(O)	H(CCHP)	C(CN[5]O)(PO3)(H)2	C(N[5]C[5,5]C[5])(CHHP)(O)	H(CCHP)	108.4280	0.044	2	108.4280	0.002	2	108.4280	0.002	2	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:1:	4:	C-3:S-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(SCOO)(H)2	C(C[6a]C[6a]2)(CHHS)(O)	H(CCHS)	C(CC[6a]O)(SCOO)(H)2	C(C[6a]C[6a]2)(CHHS)(O)	H(CCHS)	109.0925	0.012	2	109.0925	0.000	2	109.0925	0.000	2	108.8869	0.800	831	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	B[6a]-3:C-4:C-2:	C-4:	C(CB[6a]C)(CCHH)(H)2	C(B[6a]N[6a]2)(CCHH)(CC)	H(CCCH)	C(CB[6a]C)(CCHH)(H)2	C(B[6a]N[6a]2)(CCHH)(CC)	H(CCCH)	108.4850	0.004	2	108.4850	0.000	2	108.4850	0.000	2	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C-3:C-4:Ge-2:	C-4:	C(CGeC)(CH3)(H)2	C(CC[6a]C)(CCHH)(GeBr)	H(CCCH)	C(CGeC)(CH3)(H)2	C(CC[6a]C)(CCHH)(GeBr)	H(CCCH)	108.9040	0.076	2	108.9040	0.006	2	108.9040	0.006	2	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C[3]-3:C-4:N-2:	C-4:	C(CC[3]N)(CCHH)(H)2	C(C[3]C[3]N[3])(CCHH)(NO)	H(CCCH)	C(CC[3]N)(CCHH)(H)2	C(C[3]C[3]N[3])(CCHH)(NO)	H(CCCH)	109.1213	0.188	4	109.1213	0.035	4	109.1213	0.035	4	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:O-2:	C-4:	C(CC[5]O)(CCHH)(H)2	C(C[5]C[3x5,6]C[5])(CCHH)(OH)	H(CCCH)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[3x5,6]C[5])(CCHH)(OH)	H(CCCH)	107.9507	0.648	4	107.9507	0.420	4	108.1075	0.417	8	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:O-2:	C-4:	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5,5,6,6]C[5])(CCHH)(OH)	H(CCCH)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5,5,6,6]C[5])(CCHH)(OH)	H(CCCH)	108.8565	0.018	2	108.8565	0.000	2	108.1075	0.417	8	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:O-2:	C-4:	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]2)(CCHH)(OH)	H(CCCH)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]2)(CCHH)(OH)	H(CCCH)	107.6720	0.239	2	107.6720	0.057	2	108.1075	0.417	8	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:N-2:	C-4:	C(CC[5a]N)(CH3)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(NN)	H(CCCH)	C(CC[5a]N)(CH3)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(NN)	H(CCCH)	109.3850	0.007	2	109.3850	0.000	2	109.3850	0.000	2	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-2:	C-4:	C(CC[5a]O)(CC3)(H)2	C(C[5a]C[5a]2)(CCHH)(OBa)	H(CCCH)	C(CC[5a]O)(CC3)(H)2	C(C[5a]C[5a]2)(CCHH)(OBa)	H(CCCH)	108.4545	0.042	2	108.4545	0.002	2	108.4163	0.272	15	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-2:	C-4:	C(CC[5a]O)(CC3)(H)2	C(C[5a]C[5a]2)(CCHH)(OCd)	H(CCCH)	C(CC[5a]O)(CC3)(H)2	C(C[5a]C[5a]2)(CCHH)(OCd)	H(CCCH)	108.5350	0.024	2	108.5350	0.001	2	108.4163	0.272	15	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-2:	C-4:	C(CC[5a]O)(CC3)(H)2	C(C[5a]C[5a]2)(CCHH)(OMo)	H(CCCH)	C(CC[5a]O)(CC3)(H)2	C(C[5a]C[5a]2)(CCHH)(OMo)	H(CCCH)	108.7030	0.000	1	108.7030	0.000	1	108.4163	0.272	15	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-2:	C-4:	C(CC[5a]O)(CCHH)(H)2	C(C[5a]C[5a]2)(CCHH)(OMo)	H(CCCH)	C(CC[5a]O)(CCHH)(H)2	C(C[5a]C[5a]2)(CCHH)(OMo)	H(CCCH)	108.9500	0.021	2	108.9500	0.000	2	108.4163	0.272	15	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-2:	C-4:	C(CC[5a]O)(CCHH)(H)2	C(C[5a]C[5a]2)(CCHH)(ORu)	H(CCCH)	C(CC[5a]O)(CCHH)(H)2	C(C[5a]C[5a]2)(CCHH)(ORu)	H(CCCH)	107.9633	0.517	6	107.9633	0.267	6	108.4163	0.272	15	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-2:	C-4:	C(CC[5a]O)(CCHH)(H)2	C(C[5a]C[5a]2)(CCHH)(OSn)	H(CCCH)	C(CC[5a]O)(CCHH)(H)2	C(C[5a]C[5a]2)(CCHH)(OSn)	H(CCCH)	108.9415	0.030	2	108.9415	0.001	2	108.4163	0.272	15	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C[6]-3:C-4:O-2:	C-4:	C(CC[6]O)(CCHH)(H)2	C(C[6]C[5,6]C[6])(CCHH)(OH)	H(CCCH)	C(CC[6]O)(CCHH)(H)2	C(C[6]C[5,6]C[6])(CCHH)(OH)	H(CCCH)	108.5530	0.021	2	108.5530	0.000	2	109.1460	0.469	4	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C[6]-3:C-4:O-2:	C-4:	C(CC[6]O)(CCHH)(H)2	C(C[6]C[6]2)(CCHH)(OH)	H(CCCH)	C(CC[6]O)(CCHH)(H)2	C(C[6]C[6]2)(CCHH)(OH)	H(CCCH)	109.7390	0.010	2	109.7390	0.000	2	109.1460	0.469	4	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-2:	C-4:	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(CC)	H(CCCH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(CC)	H(CCCH)	108.5790	0.000	1	108.5790	0.000	1	108.5790	0.000	1	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(CC3)(H)2	C(C[6a]C[6a]2)(CCHH)(NC)	H(CCCH)	C(CC[6a]N)(CC3)(H)2	C(C[6a]C[6a]2)(CCHH)(NC)	H(CCCH)	108.1953	0.132	6	108.1953	0.017	6	108.9644	0.274	51	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(CCCH)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	C(CC[6a]N)(CCCH)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	108.5780	0.417	4	108.5780	0.174	4	108.9644	0.274	51	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	C(CC[6a]N)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	109.4170	0.164	4	109.4170	0.027	4	108.9644	0.274	51	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(NO)	H(CCCH)	C(CC[6a]N)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(NO)	H(CCCH)	109.2315	0.452	4	109.2315	0.205	4	108.9644	0.274	51	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(NC)	H(CCCH)	C(CC[6a]N)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(NC)	H(CCCH)	108.8167	0.396	8	108.8167	0.157	8	108.9644	0.274	51	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	C(CC[6a]N)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	109.2341	0.227	14	109.2341	0.052	14	108.9644	0.274	51	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(NO)	H(CCCH)	C(CC[6a]N)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(NO)	H(CCCH)	108.8824	0.786	7	108.8824	0.617	7	108.9644	0.274	51	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(NS)	H(CCCH)	C(CC[6a]N)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(NS)	H(CCCH)	109.3640	0.034	2	109.3640	0.001	2	108.9644	0.274	51	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(CH3)(H)2	C(C[6a]C[6a]N[6a])(CCHH)(NN)	H(CCCH)	C(CC[6a]N)(CH3)(H)2	C(C[6a]C[6a]N[6a])(CCHH)(NN)	H(CCCH)	109.1940	0.024	2	109.1940	0.001	2	108.9644	0.274	51	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:	C-4:	C(CC[6a]O)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)	H(CCCH)	C(CC[6a]O)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)	H(CCCH)	108.7305	0.023	2	108.7305	0.001	2	108.9733	0.120	6	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:	C-4:	C(CC[6a]O)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(OPd)	H(CCCH)	C(CC[6a]O)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(OPd)	H(CCCH)	109.0948	0.375	4	109.0948	0.141	4	108.9733	0.120	6	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:C-4:H-1:H-1:	N[5,6]-3:C-4:O-2:	C-4:	C(CN[5,6]O)(CHHN)(H)2	C(N[5,6]C[5,5,6]C[5,6])(CCHH)(OCu)	H(CCCH)	C(CN[5,6]O)(CHHN)(H)2	C(N[5,6]C[5,5,6]C[5,6])(CCHH)(OCu)	H(CCCH)	108.8635	0.015	2	108.8635	0.000	2	108.8635	0.000	2	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:2:	4:	C-3:S-4:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(SCOO)(H)2	C(C[6a]C[6a]2)(CHHS)(NN)	H(CCHS)	C(CC[6a]N)(SCOO)(H)2	C(C[6a]C[6a]2)(CHHS)(NN)	H(CCHS)	108.4240	0.037	2	108.4240	0.001	2	108.4240	0.001	2	108.8071	0.329	99	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:F-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CHHO)(F)(H)	C(C[6a]C[6a]2)(CCFH)(CHH)	H(CCCF)	C(CC[6a]C)(CHHO)(F)(H)	C(C[6a]C[6a]2)(CCFH)(CHH)	H(CCCF)	108.8950	0.000	1	108.8950	0.000	1	108.8950	0.000	1	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	B[5]-3:C-4:C-3:	C-4:	C(CB[5]C)(CCHH)(H)2	C(B[5]O[5]2)(CCHH)(CHO)	H(CCCH)	C(CB[5]C)(CCHH)(H)2	C(B[5]O[5]2)(CCHH)(CHO)	H(CCCH)	108.7545	0.019	2	108.7545	0.000	2	108.7545	0.000	2	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(CCCH)(H)2	C(C[5]C[5]O[5])(CCHH)(CCO)	H(CCCH)	C(CC[5]C)(CCCH)(H)2	C(C[5]C[5]O[5])(CCHH)(CCO)	H(CCCH)	109.2325	0.064	2	109.2325	0.004	2	108.6570	0.223	18	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(CCCH)(H)2	C(C[5]N[5,5]C[5])(CCHH)(COO)	H(CCCH)	C(CC[5]C)(CCCH)(H)2	C(C[5]N[5,5]C[5])(CCHH)(COO)	H(CCCH)	109.1385	0.009	2	109.1385	0.000	2	108.6570	0.223	18	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(CCCN)(H)2	C(C[5]C[5,6]C[5])(CCHH)(CHH)	H(CCCH)	C(CC[5]C)(CCCN)(H)2	C(C[5]C[5,6]C[5])(CCHH)(CHH)	H(CCCH)	108.5348	0.045	4	108.5348	0.002	4	108.6570	0.223	18	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5,6]C[5])(CCHH)(CHH)	H(CCCH)	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5,6]C[5])(CCHH)(CHH)	H(CCCH)	108.7163	0.019	4	108.7163	0.000	4	108.6570	0.223	18	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5,6a]C[5])(CCHH)(CCH)	H(CCCH)	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5,6a]C[5])(CCHH)(CCH)	H(CCCH)	109.0140	0.000	1	109.0140	0.000	1	108.6570	0.223	18	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5,6a]C[5])(CCHH)(CNO)	H(CCCH)	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5,6a]C[5])(CCHH)(CNO)	H(CCCH)	108.1540	0.000	1	108.1540	0.000	1	108.6570	0.223	18	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5]2)(CCHH)(CCH)	H(CCCH)	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5]2)(CCHH)(CCH)	H(CCCH)	108.2280	0.698	4	108.2280	0.487	4	108.6570	0.223	18	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:N-3:	C-4:	C(CC[5]N)(CCHH)(H)2	C(C[5]C[5]2)(CCHH)(NHN)	H(CCCH)	C(CC[5]N)(CCHH)(H)2	C(C[5]C[5]2)(CCHH)(NHN)	H(CCCH)	109.1710	0.008	2	109.1710	0.000	2	109.1995	0.001	4	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:N-3:	C-4:	C(CC[5]N)(CH3)(H)2	C(C[5]C[5]2)(CCHH)(NHN)	H(CCCH)	C(CC[5]N)(CH3)(H)2	C(C[5]C[5]2)(CCHH)(NHN)	H(CCCH)	109.2280	0.016	2	109.2280	0.000	2	109.1995	0.001	4	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6]-3:C-4:C-3:	C-4:	C(CC[6]C)(CCHH)(H)2	C(C[6]N[6]2)(CCHH)(CCC)	H(CCCH)	C(CC[6]C)(CCHH)(H)2	C(C[6]N[6]2)(CCHH)(CCC)	H(CCCH)	108.9437	0.059	4	108.9437	0.003	4	109.0572	0.033	6	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6]-3:C-4:C-3:	C-4:	C(CC[6]C)(CHHO)(H)2	C(C[6]C[6]2)(CCHH)(CCH)	H(CCCH)	C(CC[6]C)(CHHO)(H)2	C(C[6]C[6]2)(CCHH)(CCH)	H(CCCH)	109.2840	0.048	2	109.2840	0.002	2	109.0572	0.033	6	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CC3)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	H(CCCH)	C(CC[6a]C)(CC3)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	H(CCCH)	108.8600	0.010	2	108.8600	0.000	2	108.8799	0.612	76	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CC3)(H)2	C(C[6a]C[6a]2)(CCHH)(CCO)	H(CCCH)	C(CC[6a]C)(CC3)(H)2	C(C[6a]C[6a]2)(CCHH)(CCO)	H(CCCH)	109.0385	0.070	2	109.0385	0.005	2	108.8799	0.612	76	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CCCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CNiO)	H(CCCH)	C(CC[6a]C)(CCCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CNiO)	H(CCCH)	108.2320	0.296	4	108.2320	0.088	4	108.8799	0.612	76	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CCCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	H(CCCH)	C(CC[6a]C)(CCCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	H(CCCH)	109.3717	0.124	4	109.3717	0.015	4	108.8799	0.612	76	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CCCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CHH)	H(CCCH)	C(CC[6a]C)(CCCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CHH)	H(CCCH)	109.0823	0.064	4	109.0823	0.004	4	108.8799	0.612	76	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[5,6a]C[6a])(CCHH)(CCH)	H(CCCH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[5,6a]C[6a])(CCHH)(CCH)	H(CCCH)	110.2685	0.011	2	110.2685	0.000	2	108.8799	0.612	76	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(CCO)	H(CCCH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(CCO)	H(CCCH)	109.0950	0.396	4	109.0950	0.156	4	108.8799	0.612	76	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(CBrC)	H(CCCH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(CBrC)	H(CCCH)	109.3455	0.040	2	109.3455	0.002	2	108.8799	0.612	76	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(CCC)	H(CCCH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(CCC)	H(CCCH)	106.9730	0.021	2	106.9730	0.000	2	108.8799	0.612	76	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	H(CCCH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	H(CCCH)	109.1184	0.507	14	109.1184	0.257	14	108.8799	0.612	76	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(CHH)	H(CCCH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(CHH)	H(CCCH)	108.1072	1.038	13	108.1072	1.078	13	108.8799	0.612	76	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CCHH)(H)2	C(C[6a]N[6a]2)(CCHH)(CHN)	H(CCCH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]N[6a]2)(CCHH)(CHN)	H(CCCH)	108.3590	0.031	2	108.3590	0.001	2	108.8799	0.612	76	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CCHO)(H)2	C(C[6a]C[6a]2)(CCHH)(CHH)	H(CCCH)	C(CC[6a]C)(CCHO)(H)2	C(C[6a]C[6a]2)(CCHH)(CHH)	H(CCCH)	109.6330	0.023	2	109.6330	0.001	2	108.8799	0.612	76	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CCHS)(H)2	C(C[6a]C[6a]2)(CCHH)(CClH)	H(CCCH)	C(CC[6a]C)(CCHS)(H)2	C(C[6a]C[6a]2)(CCHH)(CClH)	H(CCCH)	109.1110	0.024	2	109.1110	0.001	2	108.8799	0.612	76	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(CCC)	H(CCCH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(CCC)	H(CCCH)	109.1233	0.153	6	109.1233	0.023	6	108.8799	0.612	76	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(CGeC)	H(CCCH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(CGeC)	H(CCCH)	108.6520	0.011	2	108.6520	0.000	2	108.8799	0.612	76	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CHHN)(H)2	C(C[6a]C[6a]2)(CCHH)(CCO)	H(CCCH)	C(CC[6a]C)(CHHN)(H)2	C(C[6a]C[6a]2)(CCHH)(CCO)	H(CCCH)	108.7230	0.000	1	108.7230	0.000	1	108.8799	0.612	76	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CHHO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	H(CCCH)	C(CC[6a]C)(CHHO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	H(CCCH)	109.1240	0.285	6	109.1240	0.081	6	108.8799	0.612	76	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CMoHH)(H)2	C(C[6a]C[6a]2)(CCHH)(CMoH)	H(CCCH)	C(CC[6a]C)(CMoHH)(H)2	C(C[6a]C[6a]2)(CCHH)(CMoH)	H(CCCH)	110.0060	0.051	2	110.0060	0.003	2	108.8799	0.612	76	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-3:	C-4:	C(CC[6a]N)(CCCO)(H)2	C(C[6a]C[6a]2)(CCHH)(NAlC)	H(CCCH)	C(CC[6a]N)(CCCO)(H)2	C(C[6a]C[6a]2)(CCHH)(NAlC)	H(CCCH)	108.5962	0.082	4	108.5962	0.007	4	109.0133	0.707	37	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-3:	C-4:	C(CC[6a]N)(CCCO)(H)2	C(C[6a]C[6a]2)(CCHH)(NZnC)	H(CCCH)	C(CC[6a]N)(CCCO)(H)2	C(C[6a]C[6a]2)(CCHH)(NZnC)	H(CCCH)	108.5830	0.133	4	108.5830	0.018	4	109.0133	0.707	37	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-3:	C-4:	C(CC[6a]N)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(NCoC)	H(CCCH)	C(CC[6a]N)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(NCoC)	H(CCCH)	108.9553	0.093	3	108.9553	0.009	3	109.0133	0.707	37	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-3:	C-4:	C(CC[6a]N)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(NFeO)	H(CCCH)	C(CC[6a]N)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(NFeO)	H(CCCH)	108.6885	0.517	6	108.6885	0.267	6	109.0133	0.707	37	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-3:	C-4:	C(CC[6a]N)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(NHH)	H(CCCH)	C(CC[6a]N)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(NHH)	H(CCCH)	108.3575	0.011	2	108.3575	0.000	2	109.0133	0.707	37	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-3:	C-4:	C(CC[6a]N)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(NPdN)	H(CCCH)	C(CC[6a]N)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(NPdN)	H(CCCH)	109.3924	1.043	18	109.3924	1.088	18	109.0133	0.707	37	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	N[5]-3:C-4:C-3:	C-4:	C(CN[5]C)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)(CCC)	H(CCCH)	C(CN[5]C)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)(CCC)	H(CCCH)	109.9360	1.140	2	109.9360	1.299	2	109.9360	1.299	2	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	N[5a]-3:C-4:C-3:	C-4:	C(CN[5a]C)(CCHH)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(CHH)	H(CCCH)	C(CN[5a]C)(CCHH)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(CHH)	H(CCCH)	108.4295	0.030	2	108.4295	0.001	2	108.4295	0.001	2	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	N[5a]-3:C-4:N-3:	C-4:	C(CN[5a]N)(CH3)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(NPtH)	H(CCCH)	C(CN[5a]N)(CH3)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(NPtH)	H(CCCH)	109.4444	0.197	14	109.4444	0.039	14	109.4444	0.039	14	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	N[6]-3:C-4:C-3:	C-4:	C(CN[6]C)(CCHH)(H)2	C(N[6]C[6]2)(CCHH)(CCC)	H(CCCH)	C(CN[6]C)(CCHH)(H)2	C(N[6]C[6]2)(CCHH)(CCC)	H(CCCH)	107.9600	0.069	2	107.9600	0.005	2	107.9600	0.005	2	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:C-4:H-1:H-1:	S[6]-3:C-4:C-3:	C-4:	C(CS[6]C)(CCHH)(H)2	C(S[6]C[6,6a]2)(CCHH)(CCH)	H(CCCH)	C(CS[6]C)(CCHH)(H)2	C(S[6]C[6,6a]2)(CCHH)(CCH)	H(CCCH)	108.3120	0.000	1	108.3120	0.000	1	108.3120	0.000	1	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:N-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(NCHH)(H)2	C(C[6a]C[6a]2)(CHHN)(CSiC)	H(CCHN)	C(CC[6a]C)(NCHH)(H)2	C(C[6a]C[6a]2)(CHHN)(CSiC)	H(CCHN)	108.9140	0.013	2	108.9140	0.000	2	108.9140	0.000	2	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:N-4:H-1:H-1:	C[6a]-3:C-4:N-3:	C-4:	C(CC[6a]N)(NNiCC)(H)2	C(C[6a]C[6a]2)(CHHN)(NNiO)	H(CCHN)	C(CC[6a]N)(NNiCC)(H)2	C(C[6a]C[6a]2)(CHHN)(NNiO)	H(CCHN)	109.2290	0.372	4	109.2290	0.138	4	109.2290	0.138	4	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:S-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(SCOO)(H)2	C(C[6a]C[6a]2)(CHHS)(CHH)	H(CCHS)	C(CC[6a]C)(SCOO)(H)2	C(C[6a]C[6a]2)(CHHS)(CHH)	H(CCHS)	109.0830	0.008	2	109.0830	0.000	2	109.0830	0.000	2	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:3:	4:	C-3:Si-4:H-1:H-1:	C[6a]-3:C-4:N-3:	C-4:	C(CC[6a]N)(SiC3)(H)2	C(C[6a]C[6a]2)(CSiHH)(NMg2)	H(CSiCH)	C(CC[6a]N)(SiC3)(H)2	C(C[6a]C[6a]2)(CSiHH)(NMg2)	H(CSiCH)	109.0215	0.143	4	109.0215	0.020	4	109.0215	0.020	4	108.9487	0.504	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:4:	4:	C-3:C-4:H-1:H-1:	C[3]-3:C-4:C-4:	C-4:	C(CC[3]C)(CHHO)(H)2	C(C[3]C[3]N[3])(CCHH)(CC3)	H(CCCH)	C(CC[3]C)(CHHO)(H)2	C(C[3]C[3]N[3])(CCHH)(CC3)	H(CCCH)	108.4709	1.071	12	108.4709	1.147	12	108.4709	1.147	12	108.4252	1.428	37	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:4:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5]C)(CCCO)(H)2	C(C[5]C[5,6a]C[5])(CCHH)(CH3)	H(CCCH)	C(CC[5]C)(CCCO)(H)2	C(C[5]C[5,6a]C[5])(CCHH)(CH3)	H(CCCH)	108.0775	0.052	2	108.0775	0.003	2	108.9078	0.192	13	108.4252	1.428	37	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:4:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5,6a]2)(CCHH)2	H(CCCH)	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5,6a]2)(CCHH)2	H(CCCH)	109.1960	0.052	4	109.1960	0.003	4	108.9078	0.192	13	108.4252	1.428	37	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:4:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	H(CCCH)	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	H(CCCH)	109.0852	0.299	5	109.0852	0.089	5	108.9078	0.192	13	108.4252	1.428	37	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:4:	4:	C-3:C-4:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5]C)(CH3)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	H(CCCH)	C(CC[5]C)(CH3)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	H(CCCH)	108.7185	0.015	2	108.7185	0.000	2	108.9078	0.192	13	108.4252	1.428	37	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:4:	4:	C-3:C-4:H-1:H-1:	C[5]-3:Si-4:C-4:	C-4:	C(CC[5]Si)(CCHH)(H)2	C(C[5]C[5,6a]N[5])(SiC[6a]CC)(CCHH)	H(CCCH)	C(CC[5]Si)(CCHH)(H)2	C(C[5]C[5,6a]N[5])(SiC[6a]CC)(CCHH)	H(CCCH)	109.3850	0.004	2	109.3850	0.000	2	109.3850	0.000	2	108.4252	1.428	37	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:4:	4:	C-3:C-4:H-1:H-1:	N[5]-3:C-4:C-4:	C-4:	C(CN[5]C)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)2	H(CCCH)	C(CN[5]C)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)2	H(CCCH)	105.7452	0.774	4	105.7452	0.599	4	105.7452	0.599	4	108.4252	1.428	37	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:4:	4:	C-3:C-4:H-1:H-1:	N[6]-3:C-4:C-4:	C-4:	C(CN[6]C)(CCHH)(H)2	C(N[6]C[6]N[6])(CCHH)2	H(CCCH)	C(CN[6]C)(CCHH)(H)2	C(N[6]C[6]N[6])(CCHH)2	H(CCCH)	108.7005	0.359	4	108.7005	0.129	4	108.7005	0.129	4	108.4252	1.428	37	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	3:4:4:	4:	C-3:Si-4:H-1:H-1:	C[5]-3:C-4:Si-4:	C-4:	C(CC[5]Si)(SiC3)(H)2	C(C[5]C[5,6a]N[5])(CSiHH)(SiC3)	H(CSiCH)	C(CC[5]Si)(SiC3)(H)2	C(C[5]C[5,6a]N[5])(CSiHH)(SiC3)	H(CSiCH)	108.8635	0.006	2	108.8635	0.000	2	108.8635	0.000	2	108.4252	1.428	37	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:3:1:	4:	C-3:C-4:H-1:H-1:	C-4:C-3:Cl-1:	C-4:	C(CClC)(CH3)(H)2	C(CCHH)(CCC)(Cl)	H(CCCH)	C(CClC)(CH3)(H)2	C(CCHH)(CCC)(Cl)	H(CCCH)	108.7745	1.796	4	108.7745	3.226	4	108.7745	3.226	4	108.7745	3.226	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:3:4:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-3:C-4:	C-4:	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5,5]C[5]O)(CC[6a]H)(CCHH)	H(CCCH)	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5,5]C[5]O)(CC[6a]H)(CCHH)	H(CCCH)	108.6290	0.014	2	108.6290	0.000	2	109.4278	1.945	16	109.3359	1.643	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:3:4:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-3:C-4:	C-4:	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5]2Fe)(CC[6a]2)(CCHH)	H(CCCH)	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5]2Fe)(CC[6a]2)(CCHH)	H(CCCH)	109.4283	0.371	6	109.4283	0.138	6	109.4278	1.945	16	109.3359	1.643	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:3:4:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-3:C-4:	C-4:	C(CC[5]C)(CH3)(H)2	C(C[5]C[5]2Fe)(CC[6a]2)(CCHH)	H(CCCH)	C(CC[5]C)(CH3)(H)2	C(C[5]C[5]2Fe)(CC[6a]2)(CCHH)	H(CCCH)	109.6270	1.960	8	109.6270	3.842	8	109.4278	1.945	16	109.3359	1.643	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:3:4:	4:	C-3:C-4:H-1:H-1:	Si-4:C[5]-3:C-4:	C-4:	C(CC[5]Si)(CHHN)(H)2	C(SiC[6a]CC)(C[5]C[5]2)(CCHH)	H(CCCH)	C(CC[5]Si)(CHHN)(H)2	C(SiC[6a]CC)(C[5]C[5]2)(CCHH)	H(CCCH)	108.3835	0.056	2	108.3835	0.003	2	108.3835	0.003	2	109.3359	1.643	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:3:4:	4:	C-3:N-4:H-1:H-1:	C[5]-4:C-3:C-4:	C-4:	C(CC[5]C)(NFeCC)(H)2	C(C[5]C[5]2Fe)(CFeTe)(CHHN)	H(CCHN)	C(CC[5]C)(NFeCC)(H)2	C(C[5]C[5]2Fe)(CFeTe)(CHHN)	H(CCHN)	109.5530	0.042	2	109.5530	0.002	2	109.5530	0.002	2	109.3359	1.643	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:Br-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CCCH)(Br)(H)	C(C[5]C[5]2H)(CBrCH)(O)	H(CBrCC)	C(CC[5]O)(CCCH)(Br)(H)	C(C[5]C[5]2H)(CBrCH)(O)	H(CBrCC)	110.0745	1.101	2	110.0745	1.212	2	110.0745	1.212	2	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	B[5,5]-4:C-4:O-1:	C-4:	C(CB[5,5]O)(CC[6]HH)(H)2	C(B[5,5]N[5,5]O[5]2)(CCHH)(O)	H(CCCH)	C(CB[5,5]O)(CC[6]HH)(H)2	C(B[5,5]N[5,5]O[5]2)(CCHH)(O)	H(CCCH)	108.5147	0.223	4	108.5147	0.050	4	108.5147	0.050	4	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[3,5]-4:C-4:O-1:	C-4:	C(CC[3,5]O)(CC3)(H)2	C(C[3,5]C[3,5]C[3]C[5])(CCHH)(O)	H(CCCH)	C(CC[3,5]O)(CC3)(H)2	C(C[3,5]C[3,5]C[3]C[5])(CCHH)(O)	H(CCCH)	107.6625	0.569	2	107.6625	0.324	2	107.6625	0.324	2	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[3]-4:C-4:O-1:	C-4:	C(CC[3]O)(CC3)(H)2	C(C[3]C[3,5]2H)(CCHH)(O)	H(CCCH)	C(CC[3]O)(CC3)(H)2	C(C[3]C[3,5]2H)(CCHH)(O)	H(CCCH)	107.8965	0.931	2	107.8965	0.867	2	108.6773	0.545	6	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[3]-4:C-4:O-1:	C-4:	C(CC[3]O)(CCHH)(H)2	C(C[3]C[3]2H)(CCHH)(O)	H(CCCH)	C(CC[3]O)(CCHH)(H)2	C(C[3]C[3]2H)(CCHH)(O)	H(CCCH)	109.1540	0.018	2	109.1540	0.000	2	108.6773	0.545	6	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[3]-4:C-4:O-1:	C-4:	C(CC[3]O)(CHHI)(H)2	C(C[3]C[3]2C[5])(CCHH)(O)	H(CCCH)	C(CC[3]O)(CHHI)(H)2	C(C[3]C[3]2C[5])(CCHH)(O)	H(CCCH)	108.9815	0.015	2	108.9815	0.000	2	108.6773	0.545	6	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[3x6]-4:C-4:O-1:	C-4:	C(CC[3x6]O)(CCHH)(H)2	C(C[3x6]C[3x6]C[6,6]C[6])(CCHH)(O)	H(CCCH)	C(CC[3x6]O)(CCHH)(H)2	C(C[3x6]C[3x6]C[6,6]C[6])(CCHH)(O)	H(CCCH)	108.6660	0.000	1	108.6660	0.000	1	108.7420	0.005	3	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[3x6]-4:C-4:O-1:	C-4:	C(CC[3x6]O)(CCHH)(H)2	C(C[3x6]C[5,6,6]C[6,6]2)(CCHH)(O)	H(CCCH)	C(CC[3x6]O)(CCHH)(H)2	C(C[3x6]C[5,6,6]C[6,6]2)(CCHH)(O)	H(CCCH)	108.7800	0.033	2	108.7800	0.001	2	108.7420	0.005	3	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[5,6]-4:C-4:O-1:	C-4:	C(CC[5,6]O)(CCHH)(H)2	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	H(CCCH)	C(CC[5,6]O)(CCHH)(H)2	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	H(CCCH)	109.5625	0.029	2	109.5625	0.001	2	108.8439	0.200	15	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[5,6]-4:C-4:O-1:	C-4:	C(CC[5,6]O)(CCHH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)	H(CCCH)	C(CC[5,6]O)(CCHH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)	H(CCCH)	109.0248	0.100	6	109.0248	0.010	6	108.8439	0.200	15	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[5,6]-4:C-4:O-1:	C-4:	C(CC[5,6]O)(CCHN)(H)2	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	H(CCCH)	C(CC[5,6]O)(CCHN)(H)2	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	H(CCCH)	108.4050	0.418	4	108.4050	0.175	4	108.8439	0.200	15	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[5,6]-4:C-4:O-1:	C-4:	C(CC[5,6]O)(CC[6]HH)(H)2	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	H(CCCH)	C(CC[5,6]O)(CC[6]HH)(H)2	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	H(CCCH)	108.7110	0.000	1	108.7110	0.000	1	108.8439	0.200	15	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[5,6]-4:C-4:O-1:	C-4:	C(CC[5,6]O)(CH3)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(O)	H(CCCH)	C(CC[5,6]O)(CH3)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(O)	H(CCCH)	108.5270	0.025	2	108.5270	0.001	2	108.8439	0.200	15	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:	C-4:	C(CC[5]H)(CCHH)(H)2	C(C[5]C[5]P[5]H)(CCHH)(H)	H(CCCH)	C(CC[5]H)(CCHH)(H)2	C(C[5]C[5]P[5]H)(CCHH)(H)	H(CCCH)	108.3925	0.019	2	108.3925	0.000	2	108.3925	0.000	2	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CC3)(H)2	C(C[5]C[5]2H)(CCHH)(O)	H(CCCH)	C(CC[5]O)(CC3)(H)2	C(C[5]C[5]2H)(CCHH)(O)	H(CCCH)	108.7340	2.169	4	108.7340	4.705	4	108.6513	0.776	127	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CCCH)(H)2	C(C[5]C[5]2Br)(CCHH)(O)	H(CCCH)	C(CC[5]O)(CCCH)(H)2	C(C[5]C[5]2Br)(CCHH)(O)	H(CCCH)	108.5935	0.142	2	108.5935	0.020	2	108.6513	0.776	127	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CCCH)(H)2	C(C[5]C[5]2H)(CCHH)(O)	H(CCCH)	C(CC[5]O)(CCCH)(H)2	C(C[5]C[5]2H)(CCHH)(O)	H(CCCH)	108.0169	1.022	12	108.0169	1.044	12	108.6513	0.776	127	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CCCO)(H)2	C(C[5]C[5]2H)(CCHH)(O)	H(CCCH)	C(CC[5]O)(CCCO)(H)2	C(C[5]C[5]2H)(CCHH)(O)	H(CCCH)	107.3745	0.047	2	107.3745	0.002	2	108.6513	0.776	127	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(O)	H(CCCH)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(O)	H(CCCH)	108.8172	1.360	23	108.8172	1.849	23	108.6513	0.776	127	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(O)	H(CCCH)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(O)	H(CCCH)	108.5605	0.345	4	108.5605	0.119	4	108.6513	0.776	127	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(O)	H(CCCH)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(O)	H(CCCH)	108.7013	0.377	6	108.7013	0.142	6	108.6513	0.776	127	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]2Co)(CCHH)(O)	H(CCCH)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]2Co)(CCHH)(O)	H(CCCH)	108.5805	0.028	2	108.5805	0.001	2	108.6513	0.776	127	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	H(CCCH)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	H(CCCH)	108.6733	0.253	17	108.6733	0.064	17	108.6513	0.776	127	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(O)	H(CCCH)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(O)	H(CCCH)	108.5761	0.554	17	108.5761	0.307	17	108.6513	0.776	127	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]2Mn)(CCHH)(O)	H(CCCH)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]2Mn)(CCHH)(O)	H(CCCH)	108.9107	0.076	6	108.9107	0.006	6	108.6513	0.776	127	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]2Mo)(CCHH)(O)	H(CCCH)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]2Mo)(CCHH)(O)	H(CCCH)	109.2665	0.032	2	109.2665	0.001	2	108.6513	0.776	127	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]2Re)(CCHH)(O)	H(CCCH)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]2Re)(CCHH)(O)	H(CCCH)	108.6165	0.073	2	108.6165	0.005	2	108.6513	0.776	127	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(O)	H(CCCH)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(O)	H(CCCH)	108.0923	0.551	7	108.0923	0.304	7	108.6513	0.776	127	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CH3)(H)2	C(C[5]C[5,6a]C[5]O)(CCHH)(O)	H(CCCH)	C(CC[5]O)(CH3)(H)2	C(C[5]C[5,6a]C[5]O)(CCHH)(O)	H(CCCH)	108.2310	0.021	2	108.2310	0.000	2	108.6513	0.776	127	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CH3)(H)2	C(C[5]C[5]2H)(CCHH)(O)	H(CCCH)	C(CC[5]O)(CH3)(H)2	C(C[5]C[5]2H)(CCHH)(O)	H(CCCH)	110.5605	0.243	2	110.5605	0.059	2	108.6513	0.776	127	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CH3)(H)2	C(C[5]C[5]P[5]Fe)(CCHH)(O)	H(CCCH)	C(CC[5]O)(CH3)(H)2	C(C[5]C[5]P[5]Fe)(CCHH)(O)	H(CCCH)	108.8720	0.010	2	108.8720	0.000	2	108.6513	0.776	127	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CHHN)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	H(CCCH)	C(CC[5]O)(CHHN)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	H(CCCH)	108.9188	0.193	13	108.9188	0.037	13	108.6513	0.776	127	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CHHN)(H)2	C(C[5]C[5]N[5]H)(CCHH)(O)	H(CCCH)	C(CC[5]O)(CHHN)(H)2	C(C[5]C[5]N[5]H)(CCHH)(O)	H(CCCH)	109.4240	0.013	2	109.4240	0.000	2	108.6513	0.776	127	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[6,6]-4:C-4:O-1:	C-4:	C(CC[6,6]O)(CCHH)(H)2	C(C[6,6]C[3x6]C[6,6]C)(CCHH)(O)	H(CCCH)	C(CC[6,6]O)(CCHH)(H)2	C(C[6,6]C[3x6]C[6,6]C)(CCHH)(O)	H(CCCH)	107.1210	0.008	4	107.1210	0.000	4	107.6460	0.662	6	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[6,6]-4:C-4:O-1:	C-4:	C(CC[6,6]O)(CCHH)(H)2	C(C[6,6]C[6,6]C[6]2)(CCHH)(O)	H(CCCH)	C(CC[6,6]O)(CCHH)(H)2	C(C[6,6]C[6,6]C[6]2)(CCHH)(O)	H(CCCH)	108.6960	0.040	2	108.6960	0.002	2	107.6460	0.662	6	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:	C-4:	C(CC[6]H)(CH3)(H)2	C(C[6]O[6]2H)(CCHH)(H)	H(CCCH)	C(CC[6]H)(CH3)(H)2	C(C[6]O[6]2H)(CCHH)(H)	H(CCCH)	108.9060	0.008	2	108.9060	0.000	2	108.9060	0.000	2	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(CC3)(H)2	C(C[6]C[5,6]C[6]C)(CCHH)(O)	H(CCCH)	C(CC[6]O)(CC3)(H)2	C(C[6]C[5,6]C[6]C)(CCHH)(O)	H(CCCH)	108.3005	0.015	2	108.3005	0.000	2	108.8012	0.791	70	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(CC3)(H)2	C(C[6]C[6]2C)(CCHH)(O)	H(CCCH)	C(CC[6]O)(CC3)(H)2	C(C[6]C[6]2C)(CCHH)(O)	H(CCCH)	109.3550	0.031	2	109.3550	0.001	2	108.8012	0.791	70	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(CC3)(H)2	C(C[6]C[6]2H)(CCHH)(O)	H(CCCH)	C(CC[6]O)(CC3)(H)2	C(C[6]C[6]2H)(CCHH)(O)	H(CCCH)	106.8025	4.038	2	106.8025	16.308	2	108.8012	0.791	70	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(O)	H(CCCH)	C(CC[6]O)(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(O)	H(CCCH)	108.7835	0.926	4	108.7835	0.858	4	108.8012	0.791	70	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(O)	H(CCCH)	C(CC[6]O)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(O)	H(CCCH)	108.3990	0.000	1	108.3990	0.000	1	108.8012	0.791	70	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(CCHH)(H)2	C(C[6]C[6]2C)(CCHH)(O)	H(CCCH)	C(CC[6]O)(CCHH)(H)2	C(C[6]C[6]2C)(CCHH)(O)	H(CCCH)	109.3970	0.152	6	109.3970	0.023	6	108.8012	0.791	70	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(O)	H(CCCH)	C(CC[6]O)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(O)	H(CCCH)	109.1431	0.625	22	109.1431	0.390	22	108.8012	0.791	70	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(CCHH)(H)2	C(C[6]C[6]2Ru)(CCHH)(O)	H(CCCH)	C(CC[6]O)(CCHH)(H)2	C(C[6]C[6]2Ru)(CCHH)(O)	H(CCCH)	108.6955	0.105	6	108.6955	0.011	6	108.8012	0.791	70	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(CCHH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(O)	H(CCCH)	C(CC[6]O)(CCHH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(O)	H(CCCH)	108.1360	1.685	4	108.1360	2.838	4	108.8012	0.791	70	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(CCHH)(H)2	C(C[6]C[6a]C[6]O[6])(CCHH)(O)	H(CCCH)	C(CC[6]O)(CCHH)(H)2	C(C[6]C[6a]C[6]O[6])(CCHH)(O)	H(CCCH)	109.3870	0.000	1	109.3870	0.000	1	108.8012	0.791	70	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(CCHO)(H)2	C(C[6]C[6]2C)(CCHH)(O)	H(CCCH)	C(CC[6]O)(CCHO)(H)2	C(C[6]C[6]2C)(CCHH)(O)	H(CCCH)	109.0090	0.174	4	109.0090	0.030	4	108.8012	0.791	70	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(CH3)(H)2	C(C[6]C[6,6a]C[6]H)(CCHH)(O)	H(CCCH)	C(CC[6]O)(CH3)(H)2	C(C[6]C[6,6a]C[6]H)(CCHH)(O)	H(CCCH)	108.1055	0.075	4	108.1055	0.006	4	108.8012	0.791	70	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(CH3)(H)2	C(C[6]C[6]2C)(CCHH)(O)	H(CCCH)	C(CC[6]O)(CH3)(H)2	C(C[6]C[6]2C)(CCHH)(O)	H(CCCH)	108.8460	0.000	1	108.8460	0.000	1	108.8012	0.791	70	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(CH3)(H)2	C(C[6]C[6]2H)(CCHH)(O)	H(CCCH)	C(CC[6]O)(CH3)(H)2	C(C[6]C[6]2H)(CCHH)(O)	H(CCCH)	108.4240	0.000	1	108.4240	0.000	1	108.8012	0.791	70	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(CHHO)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(O)	H(CCCH)	C(CC[6]O)(CHHO)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(O)	H(CCCH)	108.6270	0.059	10	108.6270	0.003	10	108.8012	0.791	70	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:C-4:H-1:I-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(CH3)(H)(I)	C(C[6]C[5a,6]N[6]C)(CCHI)(O)	H(CCCI)	C(CC[6]O)(CH3)(H)(I)	C(C[6]C[5a,6]N[6]C)(CCHI)(O)	H(CCCI)	109.6635	0.046	2	109.6635	0.002	2	109.6635	0.002	2	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:1:	4:	C-3:N-4:H-1:H-1:	N[5]-4:C-4:H-1:	C-4:	C(CN[5]H)(NH3)(H)2	C(N[5]C[5]2H)(CHHN)(H)	H(CCHN)	C(CN[5]H)(NH3)(H)2	C(N[5]C[5]2H)(CHHN)(H)	H(CCHN)	109.6200	0.072	2	109.6200	0.005	2	109.6200	0.005	2	108.7009	0.747	243	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:2:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:N-2:	C-4:	C(CC[5]N)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(NN)	H(CCCH)	C(CC[5]N)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(NN)	H(CCCH)	108.0754	0.086	5	108.0754	0.007	5	108.0754	0.007	5	108.2074	0.056	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:2:	4:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:N-2:	C-4:	C(CC[6]N)(CCHH)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(NN)	H(CCCH)	C(CC[6]N)(CCHH)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(NN)	H(CCCH)	108.5375	0.042	2	108.5375	0.002	2	108.5375	0.002	2	108.2074	0.056	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:3:	4:	C-3:C-4:H-1:H-1:	C[4]-4:C-4:C-3:	C-4:	C(CC[4]C)(CCHH)(H)2	C(C[4]C[4]2H)(CCHH)(CHH)	H(CCCH)	C(CC[4]C)(CCHH)(H)2	C(C[4]C[4]2H)(CCHH)(CHH)	H(CCCH)	108.3978	0.019	4	108.3978	0.000	4	108.3978	0.000	4	109.2457	1.059	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:3:	4:	C-3:C-4:H-1:H-1:	C[5,5,6]-4:C-4:C-3:	C-4:	C(CC[5,5,6]C)(CCHH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(CCHH)(CHH)	H(CCCH)	C(CC[5,5,6]C)(CCHH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(CCHH)(CHH)	H(CCCH)	108.8560	0.042	2	108.8560	0.002	2	108.8560	0.002	2	109.2457	1.059	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:3:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CHH)	H(CCCH)	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CHH)	H(CCCH)	108.7110	0.854	4	108.7110	0.730	4	109.2719	1.796	23	109.2457	1.059	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:3:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	H(CCCH)	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	H(CCCH)	110.6350	1.844	6	110.6350	3.400	6	109.2719	1.796	23	109.2457	1.059	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:3:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(CCC)	H(CCCH)	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(CCC)	H(CCCH)	108.7830	0.007	2	108.7830	0.000	2	109.2719	1.796	23	109.2457	1.059	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:3:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(CHH)	H(CCCH)	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(CHH)	H(CCCH)	107.7335	0.515	2	107.7335	0.266	2	109.2719	1.796	23	109.2457	1.059	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:3:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(CH3)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CRuC)	H(CCCH)	C(CC[5]C)(CH3)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CRuC)	H(CCCH)	109.2030	0.000	1	109.2030	0.000	1	109.2719	1.796	23	109.2457	1.059	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:3:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(CHHN)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	H(CCCH)	C(CC[5]C)(CHHN)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	H(CCCH)	108.5763	0.294	4	108.5763	0.086	4	109.2719	1.796	23	109.2457	1.059	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:3:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]C)(CHHO)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CCH)	H(CCCH)	C(CC[5]C)(CHHO)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CCH)	H(CCCH)	109.5147	0.060	4	109.5147	0.004	4	109.2719	1.796	23	109.2457	1.059	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:3:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:N-3:	C-4:	C(CC[5]N)(CCHH)(H)2	C(C[5]C[5]2Fe)(CCHH)(NPtH)	H(CCCH)	C(CC[5]N)(CCHH)(H)2	C(C[5]C[5]2Fe)(CCHH)(NPtH)	H(CCCH)	109.9650	0.031	2	109.9650	0.001	2	109.9650	0.001	2	109.2457	1.059	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:3:	4:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(CCCH)(H)2	C(C[6]C[6]2H)(CCHH)(CCH)	H(CCCH)	C(CC[6]C)(CCCH)(H)2	C(C[6]C[6]2H)(CCHH)(CCH)	H(CCCH)	109.9910	0.052	10	109.9910	0.003	10	109.4124	0.590	17	109.2457	1.059	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:3:	4:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(CCH)	H(CCCH)	C(CC[6]C)(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(CCH)	H(CCCH)	109.0085	0.054	2	109.0085	0.003	2	109.4124	0.590	17	109.2457	1.059	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:3:	4:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(CCH)	H(CCCH)	C(CC[6]C)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(CCH)	H(CCCH)	108.3830	0.000	1	108.3830	0.000	1	109.4124	0.590	17	109.2457	1.059	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:3:	4:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(CHH)	H(CCCH)	C(CC[6]C)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(CHH)	H(CCCH)	108.3690	0.011	2	108.3690	0.000	2	109.4124	0.590	17	109.2457	1.059	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:3:	4:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(CHH)	H(CCCH)	C(CC[6]C)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(CHH)	H(CCCH)	108.4810	0.878	2	108.4810	0.771	2	109.4124	0.590	17	109.2457	1.059	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:3:	4:	C-3:C-4:H-1:H-1:	Si-4:C-4:C-3:	C-4:	C(CSiC)(CH3)(H)2	C(SiC[6a]NN)(CCHH)(CCP)	H(CCCH)	C(CSiC)(CH3)(H)2	C(SiC[6a]NN)(CCHH)(CCP)	H(CCCH)	109.3025	0.033	2	109.3025	0.001	2	109.3025	0.001	2	109.2457	1.059	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:3:	4:	C-3:Si-4:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[6]C)(SiC3)(H)2	C(C[6]C[6]2H)(CSiHH)(CHH)	H(CSiCH)	C(CC[6]C)(SiC3)(H)2	C(C[6]C[6]2H)(CSiHH)(CHH)	H(CSiCH)	108.8375	0.035	2	108.8375	0.001	2	108.8375	0.001	2	109.2457	1.059	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:4:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:C-4:	C-4:	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)	H(CCCH)	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)	H(CCCH)	106.4035	3.324	2	106.4035	11.050	2	108.3372	4.481	6	108.3372	4.481	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	4:4:4:	4:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:C-4:	C-4:	C(CC[5]C)(CH3)(H)2	C(C[5]C[5]2H)(CCHH)2	H(CCCH)	C(CC[5]C)(CH3)(H)2	C(C[5]C[5]2H)(CCHH)2	H(CCCH)	109.3040	0.214	4	109.3040	0.046	4	108.3372	4.481	6	108.3372	4.481	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	5:3:4:	4:	C-3:C-4:H-1:H-1:	C[3x3,4,3x5,14x6]-5:C[4]-3:C-4:	C-4:	C(CC[3x3,4,3x5,14x6]C[4])(CCHH)(H)2	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[4]2)(CCHH)	H(CCCH)	C(CC[3x3,4,3x5,14x6]C[4])(CCHH)(H)2	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[4]2)(CCHH)	H(CCCH)	108.1575	0.180	4	108.1575	0.032	4	108.5563	0.243	8	108.5563	0.243	8	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	5:3:4:	4:	C-3:C-4:H-1:H-1:	C[3x3,4,3x5,14x6]-5:C[4]-3:C-4:	C-4:	C(CC[3x3,4,3x5,14x6]C[4])(CC[6a]HH)(H)2	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[4]2)(CCHH)	H(CCCH)	C(CC[3x3,4,3x5,14x6]C[4])(CC[6a]HH)(H)2	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[4]2)(CCHH)	H(CCCH)	108.9550	0.334	4	108.9550	0.112	4	108.5563	0.243	8	108.5563	0.243	8	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	5:4:3:	4:	C-3:C-4:H-1:H-1:	C[3x3,4,3x5,14x6]-5:C-4:C-3:	C-4:	C(CC[3x3,4,3x5,14x6]C)(CCHH)(H)2	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCHH)(CZrP)	H(CCCH)	C(CC[3x3,4,3x5,14x6]C)(CCHH)(H)2	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCHH)(CZrP)	H(CCCH)	108.9330	0.038	2	108.9330	0.001	2	108.9330	0.001	2	108.9330	0.001	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	6:4:3:	4:	C-3:C-4:H-1:H-1:	B[5x3,5x5,20x6]-6:C-4:C-3:	C-4:	C(CB[5x3,5x5,20x6]C)(CH3)(H)2	C(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(CCHH)(CRuC)	H(CCCH)	C(CB[5x3,5x5,20x6]C)(CH3)(H)2	C(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(CCHH)(CRuC)	H(CCCH)	108.7445	0.025	2	108.7445	0.001	2	108.7445	0.001	2	108.8828	0.026	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:1:1:	6:4:3:	4:	C-3:C-4:H-1:H-1:	C[5x3,5x5,20x6]-6:C-4:C-3:	C-4:	C(CC[5x3,5x5,20x6]C)(CH3)(H)2	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCHH)(CZrC)	H(CCCH)	C(CC[5x3,5x5,20x6]C)(CH3)(H)2	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCHH)(CZrC)	H(CCCH)	109.0210	0.004	2	109.0210	0.000	2	109.0210	0.000	2	108.8828	0.026	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:3:4:	4:	C-3:C-4:O-2:H-1:	C[5]-3:C[6a]-3:C-4:	C-4:	C(CC[6a]C[5])(CH3)(OH)(H)	C(C[5]C[5,6a]2)(C[6a]C[6a]2)(CCHO)	H(CCCO)	C(CC[6a]C[5])(CH3)(OH)(H)	C(C[5]C[5,6a]2)(C[6a]C[6a]2)(CCHO)	H(CCCO)	107.6745	0.066	2	107.6745	0.004	2	107.6745	0.004	2	107.2614	0.129	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:3:4:	4:	C-3:C-4:O-2:H-1:	N[5]-3:C-3:C-4:	C-4:	C(CN[5]C)(CC3)(OH)(H)	C(N[5]C[5]N[5])(CC[6a]H)(CCHO)	H(CCCO)	C(CN[5]C)(CC3)(OH)(H)	C(N[5]C[5]N[5])(CC[6a]H)(CCHO)	H(CCCO)	107.2683	0.267	6	107.2683	0.071	6	107.2683	0.071	6	107.2614	0.129	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:3:4:	4:	C-3:C-4:O-2:H-1:	N[5a]-3:C-3:C-4:	C-4:	C(CN[5a]C)(CC3)(OH)(H)	C(N[5a]C[5a]N[5a])(CC[6a]H)(CCHO)	H(CCCO)	C(CN[5a]C)(CC3)(OH)(H)	C(N[5a]C[5a]N[5a])(CC[6a]H)(CCHO)	H(CCCO)	106.8275	0.278	2	106.8275	0.077	2	106.8275	0.077	2	107.2614	0.129	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:C-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHH)(CN)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]O)(CCHH)(CN)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	108.9440	0.000	1	108.9440	0.000	1	108.9440	0.000	1	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:N-2:H-1:	C[4]-3:C-4:H-1:	C-4:	C(CC[4]H)(CCHH)(NN)(H)	C(C[4]C[4]2)(CCHN)(H)	H(CCCN)	C(CC[4]H)(CCHH)(NN)(H)	C(C[4]C[4]2)(CCHN)(H)	H(CCCN)	109.5480	0.000	1	109.5480	0.000	1	109.5480	0.000	1	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:N-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCCH)(NN)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	C(CC[6a]O)(CCCH)(NN)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	109.1820	0.000	1	109.1820	0.000	1	109.1780	0.000	2	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:N-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHH)(NS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	C(CC[6a]O)(CCHH)(NS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	109.1740	0.000	1	109.1740	0.000	1	109.1780	0.000	2	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:N-2:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CC3)(NN)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	C(CN[5]O)(CC3)(NN)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	107.7040	0.000	1	107.7040	0.000	1	108.3171	2.128	7	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:N-2:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCCO)(NN)(H)	C(N[5]C[5,6a]C[5])(CCHN)(O)	H(CCCN)	C(CN[5]O)(CCCO)(NN)(H)	C(N[5]C[5,6a]C[5])(CCHN)(O)	H(CCCN)	109.3295	0.924	2	109.3295	0.854	2	108.3171	2.128	7	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:N-2:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCHH)(NC)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	C(CN[5]O)(CCHH)(NC)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	107.1835	2.435	2	107.1835	5.927	2	108.3171	2.128	7	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:N-2:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCHH)(NN)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	C(CN[5]O)(CCHH)(NN)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	108.1850	0.000	1	108.1850	0.000	1	108.3171	2.128	7	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:N-2:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CHHN)(NC)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	C(CN[5]O)(CHHN)(NC)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	109.3050	0.000	1	109.3050	0.000	1	108.3171	2.128	7	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:N-2:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(CCHN)(NC)(H)	C(N[6]C[6]2)(CCHN)(O)	H(CCCN)	C(CN[6]O)(CCHN)(NC)(H)	C(N[6]C[6]2)(CCHN)(O)	H(CCCN)	109.7000	0.000	1	109.7000	0.000	1	109.7000	0.000	1	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:O-2:H-1:	C[5,6]-3:C-4:O-1:	C-4:	C(CC[5,6]O)(CCCH)(OC)(H)	C(C[5,6]C[5,5,6]C[5,6])(CCHO)(O)	H(CCCO)	C(CC[5,6]O)(CCCH)(OC)(H)	C(C[5,6]C[5,5,6]C[5,6])(CCHO)(O)	H(CCCO)	110.2515	0.343	2	110.2515	0.118	2	110.2515	0.118	2	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:O-2:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(CHHO)(OC)(H)	C(C[5]C[5]O[5])(CCHO)(H)	H(CCCO)	C(CC[5]H)(CHHO)(OC)(H)	C(C[5]C[5]O[5])(CCHO)(H)	H(CCCO)	110.3710	0.000	1	110.3710	0.000	1	108.8960	4.351	2	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:O-2:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(CHHO)(OSi)(H)	C(C[5]C[5]O[5])(CCHO)(H)	H(CCCO)	C(CC[5]H)(CHHO)(OSi)(H)	C(C[5]C[5]O[5])(CCHO)(H)	H(CCCO)	107.4210	0.000	1	107.4210	0.000	1	108.8960	4.351	2	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:O-2:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(CCHN)(OH)(H)	C(C[5a]C[5a]O[5a])(CCHO)(O)	H(CCCO)	C(CC[5a]O)(CCHN)(OH)(H)	C(C[5a]C[5a]O[5a])(CCHO)(O)	H(CCCO)	108.6450	0.000	1	108.6450	0.000	1	108.6450	0.000	1	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:O-2:H-1:	C[6]-3:C-4:H-1:	C-4:	C(CC[6]H)(CCHH)(OH)(H)	C(C[6]C[6]2)(CCHO)(H)	H(CCCO)	C(CC[6]H)(CCHH)(OH)(H)	C(C[6]C[6]2)(CCHO)(H)	H(CCCO)	109.7520	0.000	1	109.7520	0.000	1	109.7520	0.000	1	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCCH)(OSi)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	C(CC[6a]O)(CCCH)(OSi)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	108.3340	0.294	2	108.3340	0.087	2	108.8661	0.690	17	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	C(CC[6a]O)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	108.3650	0.000	2	108.3650	0.000	2	108.8661	0.690	17	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHH)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	C(CC[6a]O)(CCHH)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	108.2805	0.282	6	108.2805	0.080	6	108.8661	0.690	17	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHN)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	C(CC[6a]O)(CCHN)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	108.1730	0.000	1	108.1730	0.000	1	108.8661	0.690	17	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	C(CC[6a]O)(CCHO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	110.1180	0.000	1	110.1180	0.000	1	108.8661	0.690	17	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CH3)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	C(CC[6a]O)(CH3)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	109.9890	0.134	4	109.9890	0.018	4	108.8661	0.690	17	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CHHN)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	C(CC[6a]O)(CHHN)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	109.3950	0.000	1	109.3950	0.000	1	108.8661	0.690	17	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCHH)(OC)(H)	C(N[5]C[5]2)(CCHO)(O)	H(CCCO)	C(CN[5]O)(CCHH)(OC)(H)	C(N[5]C[5]2)(CCHO)(O)	H(CCCO)	108.2920	0.000	1	108.2920	0.000	1	108.1363	3.086	6	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCHN)(OC)(H)	C(N[5]C[5]2)(CCHO)(O)	H(CCCO)	C(CN[5]O)(CCHN)(OC)(H)	C(N[5]C[5]2)(CCHO)(O)	H(CCCO)	105.9480	0.000	1	105.9480	0.000	1	108.1363	3.086	6	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCHN)(OH)(H)	C(N[5]C[5]2)(CCHO)(O)	H(CCCO)	C(CN[5]O)(CCHN)(OH)(H)	C(N[5]C[5]2)(CCHO)(O)	H(CCCO)	108.9305	0.071	2	108.9305	0.005	2	108.1363	3.086	6	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CH3)(OC)(H)	C(N[5]C[5]2)(CCHO)(O)	H(CCCO)	C(CN[5]O)(CH3)(OC)(H)	C(N[5]C[5]2)(CCHO)(O)	H(CCCO)	110.5090	0.000	1	110.5090	0.000	1	108.1363	3.086	6	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CH3)(OH)(H)	C(N[5]C[5]2)(CCHO)(O)	H(CCCO)	C(CN[5]O)(CH3)(OH)(H)	C(N[5]C[5]2)(CCHO)(O)	H(CCCO)	106.2080	0.000	1	106.2080	0.000	1	108.1363	3.086	6	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:S-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHH)(SC)(H)	C(C[6a]C[6a]2)(CCHS)(O)	H(CCCS)	C(CC[6a]O)(CCHH)(SC)(H)	C(C[6a]C[6a]2)(CCHS)(O)	H(CCCS)	107.4710	0.000	1	107.4710	0.000	1	108.6860	2.952	2	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:S-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CH3)(SC)(H)	C(C[6a]C[6a]2)(CCHS)(O)	H(CCCS)	C(CC[6a]O)(CH3)(SC)(H)	C(C[6a]C[6a]2)(CCHS)(O)	H(CCCS)	109.9010	0.000	1	109.9010	0.000	1	108.6860	2.952	2	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:S-2:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CH3)(SC)(H)	C(N[5]C[5]2)(CCHS)(O)	H(CCCS)	C(CN[5]O)(CH3)(SC)(H)	C(N[5]C[5]2)(CCHS)(O)	H(CCCS)	109.0120	0.000	1	109.0120	0.000	1	109.0120	0.000	1	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	3:4:1:	4:	C-3:C-4:Se-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CH3)(SeC)(H)	C(C[6a]C[6a]2)(CSeCH)(O)	H(CSeCC)	C(CC[6a]O)(CH3)(SeC)(H)	C(C[6a]C[6a]2)(CSeCH)(O)	H(CSeCC)	108.2765	1.324	2	108.2765	1.754	2	108.2765	1.754	2	108.7813	1.338	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	4:2:1:	4:	C-3:C-4:O-2:H-1:	C-4:N-2:Cl-1:	C-4:	C(CClN)(CH3)(OC)(H)	C(CCHO)(NO)(Cl)	H(CCCO)	C(CClN)(CH3)(OC)(H)	C(CCHO)(NO)(Cl)	H(CCCO)	109.4500	0.000	1	109.4500	0.000	1	109.4500	0.000	1	109.4500	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	4:4:1:	4:	C-3:C-4:O-2:H-1:	C[5,6]-4:C-4:O-1:	C-4:	C(CC[5,6]O)(CCHH)(OC)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCHO)(O)	H(CCCO)	C(CC[5,6]O)(CCHH)(OC)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCHO)(O)	H(CCCO)	109.2800	0.057	2	109.2800	0.003	2	109.2800	0.003	2	109.6745	0.212	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	4:4:1:	4:	C-3:C-4:O-2:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(CH3)(OC)(H)	C(C[6]C[6]2C)(CCHO)(O)	H(CCCO)	C(CC[6]O)(CH3)(OC)(H)	C(C[6]C[6]2C)(CCHO)(O)	H(CCCO)	110.1370	0.000	1	110.1370	0.000	1	110.1370	0.000	1	109.6745	0.212	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:2:1:	4:4:1:	4:	C-3:C-4:S-2:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CH3)(SC)(H)	C(C[5]C[5]2Fe)(CCHS)(O)	H(CCCS)	C(CC[5]O)(CH3)(SC)(H)	C(C[5]C[5]2Fe)(CCHS)(O)	H(CCCS)	110.0010	0.000	1	110.0010	0.000	1	110.0010	0.000	1	109.6745	0.212	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	2:4:1:	4:	C-3:C-4:C-3:H-1:	O-2:C-4:O-1:	C-4:	C(CC[6a]O)(CH3)(COO)(H)	C(OC[6a])(CCCH)(O)	H(CC3)	C(CC[6a]O)(CH3)(COO)(H)	C(OC[6a])(CCCH)(O)	H(CC3)	108.9550	0.000	1	108.9550	0.000	1	108.9550	0.000	1	108.1117	1.813	3	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	2:4:1:	4:	C[6a]-3:C-4:C-3:H-1:	O-2:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(OC[5,5,6])(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(OC[5,5,6])(CC[6a]CH)(O)	H(CC[6a]CC)	107.6900	1.599	2	107.6900	2.558	2	107.6900	2.558	2	108.1117	1.813	3	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	2:4:3:	4:	C-3:C-4:C-3:H-1:	N-2:C-4:C-3:	C-4:	C(CN[5]O)(CH3)(CCN)(H)	C(NC[6a])(CCCH)(CCH)	H(CC3)	C(CN[5]O)(CH3)(CCN)(H)	C(NC[6a])(CCCH)(CCH)	H(CC3)	108.7280	0.182	2	108.7280	0.033	2	108.7280	0.033	2	108.7280	0.033	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:3:4:	4:	C-3:C-4:C-3:H-1:	C[5a]-3:C-3:C-4:	C-4:	C(CC[5a]C)(CHOO)(COO)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(CCCH)	H(CC3)	C(CC[5a]C)(CHOO)(COO)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(CCCH)	H(CC3)	106.4240	0.000	1	106.4240	0.000	1	106.4240	0.000	1	106.1465	0.154	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:3:4:	4:	C-3:C-4:C-3:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CHNO)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCCH)	H(CC3)	C(CC[6a]C)(CHNO)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCCH)	H(CC3)	105.8690	0.000	1	105.8690	0.000	1	105.8690	0.000	1	106.1465	0.154	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CC[6a]O)(CCHH)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	C(CC[6a]O)(CCHH)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	109.4310	0.000	1	109.4310	0.000	1	108.5205	0.468	4	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CC[6a]O)(CH3)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	C(CC[6a]O)(CH3)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	108.2170	0.387	3	108.2170	0.150	3	108.5205	0.468	4	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:C-3:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(CH3)(CCO)(H)	C(C[5]C[5]2)(CCCH)(H)	H(CC3)	C(CC[5]H)(CH3)(CCO)(H)	C(C[5]C[5]2)(CCCH)(H)	H(CC3)	109.0455	0.025	2	109.0455	0.001	2	110.4998	4.761	6	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:C-3:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(CH3)(CCO)(H)	C(C[5]C[5]O[5])(CCCH)(H)	H(CC3)	C(CC[5]H)(CH3)(CCO)(H)	C(C[5]C[5]O[5])(CCCH)(H)	H(CC3)	109.2410	1.297	2	109.2410	1.682	2	110.4998	4.761	6	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:C-3:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(CH3)(COO)(H)	C(C[5]N[5]2)(CCCH)(H)	H(CC3)	C(CC[5]H)(CH3)(COO)(H)	C(C[5]N[5]2)(CCCH)(H)	H(CC3)	113.2130	0.000	2	113.2130	0.000	2	110.4998	4.761	6	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:C-3:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(CCCH)(CCH)(H)	C(C[5a]C[5a]S[5a])(CCCH)(O)	H(CC3)	C(CC[5a]O)(CCCH)(CCH)(H)	C(C[5a]C[5a]S[5a])(CCCH)(O)	H(CC3)	109.2240	0.000	1	109.2240	0.000	1	109.2240	0.000	1	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCCH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]O)(CCCH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	108.1819	2.468	8	108.1819	6.089	8	108.4932	2.932	17	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHH)(CCC)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]O)(CCHH)(CCC)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	108.5450	0.000	1	108.5450	0.000	1	108.4932	2.932	17	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]O)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	109.4990	0.000	1	109.4990	0.000	1	108.4932	2.932	17	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHH)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]O)(CCHH)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	109.5940	0.000	1	109.5940	0.000	1	108.4932	2.932	17	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHH)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]O)(CCHH)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	108.9165	0.289	2	108.9165	0.084	2	108.4932	2.932	17	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]O)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	108.1577	0.363	3	108.1577	0.132	3	108.4932	2.932	17	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CH3)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]O)(CH3)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	108.9850	0.000	1	108.9850	0.000	1	108.4932	2.932	17	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHH)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	C(CC[6a]O)(CCHH)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	109.1100	0.000	1	109.1100	0.000	1	109.1100	0.000	1	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:C-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCHO)(CCH)(H)	C(N[5]C[5,6a]C[5])(CCCH)(O)	H(CC3)	C(CN[5]O)(CCHO)(CCH)(H)	C(N[5]C[5,6a]C[5])(CCCH)(O)	H(CC3)	108.8350	0.819	2	108.8350	0.670	2	108.9585	0.239	6	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:C-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CH3)(CCH)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	H(CC3)	C(CN[5]O)(CH3)(CCH)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	H(CC3)	109.5400	0.000	1	109.5400	0.000	1	108.9585	0.239	6	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:C-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CH3)(CCN)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CN[5]O)(CH3)(CCN)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	108.7370	0.216	2	108.7370	0.047	2	108.9585	0.239	6	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:C-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CH3)(CCO)(H)	C(N[5]C[5,5]C[5])(CCCH)(O)	H(CC3)	C(CN[5]O)(CH3)(CCO)(H)	C(N[5]C[5,5]C[5])(CCCH)(O)	H(CC3)	109.0670	0.000	1	109.0670	0.000	1	108.9585	0.239	6	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:N-3:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(CH3)(NCH)(H)	C(C[5]C[5]2)(CCHN)(H)	H(CCCN)	C(CC[5]H)(CH3)(NCH)(H)	C(C[5]C[5]2)(CCHN)(H)	H(CCCN)	113.4490	0.000	1	113.4490	0.000	1	113.4490	0.000	1	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:N-3:H-1:	C[5]-3:C-4:O-1:	C-4:	C(CC[5]O)(CH3)(NCH)(H)	C(C[5]C[5]2)(CCHN)(O)	H(CCCN)	C(CC[5]O)(CH3)(NCH)(H)	C(C[5]C[5]2)(CCHN)(O)	H(CCCN)	108.2300	1.370	2	108.2300	1.878	2	108.2300	1.878	2	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:N-3:H-1:	C[6a]-3:C-4:H-1:	C-4:	C(CC[6a]H)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)	H(CCCN)	C(CC[6a]H)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)	H(CCCN)	107.9850	0.000	1	107.9850	0.000	1	107.9850	0.000	1	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCCH)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	C(CC[6a]O)(CCCH)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	109.2680	0.000	1	109.2680	0.000	1	109.1222	0.258	6	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	C(CC[6a]O)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	108.6370	0.000	1	108.6370	0.000	1	109.1222	0.258	6	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHH)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	C(CC[6a]O)(CCHH)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	110.0450	0.000	1	110.0450	0.000	1	109.1222	0.258	6	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	C(CC[6a]O)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	108.9277	0.182	3	108.9277	0.033	3	109.1222	0.258	6	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:N-3:H-1:	N[4]-3:C-4:O-1:	C-4:	C(CN[4]O)(CH3)(NCH)(H)	C(N[4]C[4]2)(CCHN)(O)	H(CCCN)	C(CN[4]O)(CH3)(NCH)(H)	C(N[4]C[4]2)(CCHN)(O)	H(CCCN)	108.9810	0.000	1	108.9810	0.000	1	108.9810	0.000	1	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CC3)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	C(CN[5]O)(CC3)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	108.0306	0.539	5	108.0306	0.290	5	108.9050	1.180	93	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCCH)(NCC)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	C(CN[5]O)(CCCH)(NCC)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	108.0300	0.175	2	108.0300	0.031	2	108.9050	1.180	93	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCCH)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	C(CN[5]O)(CCCH)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	109.1608	1.646	13	109.1608	2.710	13	108.9050	1.180	93	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCCH)(NHO)(H)	C(N[5]C[5,5,6]S[5])(CCHN)(O)	H(CCCN)	C(CN[5]O)(CCCH)(NHO)(H)	C(N[5]C[5,5,6]S[5])(CCHN)(O)	H(CCCN)	109.2973	0.019	3	109.2973	0.000	3	108.9050	1.180	93	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCHH)(NCH)(H)	C(N[5]C[5,6a]N[5])(CCHN)(O)	H(CCCN)	C(CN[5]O)(CCHH)(NCH)(H)	C(N[5]C[5,6a]N[5])(CCHN)(O)	H(CCCN)	108.1970	0.000	1	108.1970	0.000	1	108.9050	1.180	93	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCHO)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	C(CN[5]O)(CCHO)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	107.9043	1.173	6	107.9043	1.376	6	108.9050	1.180	93	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CH3)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	C(CN[5]O)(CH3)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	108.9423	0.993	29	108.9423	0.986	29	108.9050	1.180	93	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CH3)(NHS)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	C(CN[5]O)(CH3)(NHS)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	109.7220	0.000	1	109.7220	0.000	1	108.9050	1.180	93	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CHHN)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	C(CN[5]O)(CHHN)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	109.2789	0.749	28	109.2789	0.561	28	108.9050	1.180	93	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CHHO)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	C(CN[5]O)(CHHO)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	108.3610	0.000	1	108.3610	0.000	1	108.9050	1.180	93	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CHHS)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	C(CN[5]O)(CHHS)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	108.0310	1.170	4	108.0310	1.368	4	108.9050	1.180	93	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:S-1:	C-4:	C(CN[5]S)(CCCH)(NCH)(H)	C(N[5]C[5]2)(CCHN)(S)	H(CCCN)	C(CN[5]S)(CCCH)(NCH)(H)	C(N[5]C[5]2)(CCHN)(S)	H(CCCN)	107.8490	0.000	1	107.8490	0.000	1	107.8490	0.000	1	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:N-3:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CN[5a]O)(CHHO)(NCH)(H)	C(N[5a]C[5a]2)(CCHN)(O)	H(CCCN)	C(CN[5a]O)(CHHO)(NCH)(H)	C(N[5a]C[5a]2)(CCHN)(O)	H(CCCN)	109.7390	0.000	1	109.7390	0.000	1	109.7390	0.000	1	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:N-3:H-1:	N[5a]-3:C-4:S-1:	C-4:	C(CN[5a]S)(CH3)(NCH)(H)	C(N[5a]C[5a,6a]N[5a])(CCHN)(S)	H(CCCN)	C(CN[5a]S)(CH3)(NCH)(H)	C(N[5a]C[5a,6a]N[5a])(CCHN)(S)	H(CCCN)	107.9580	0.000	1	107.9580	0.000	1	107.9580	0.000	1	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:N-3:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(CCHH)(NCH)(H)	C(N[6]C[6]2)(CCHN)(O)	H(CCCN)	C(CN[6]O)(CCHH)(NCH)(H)	C(N[6]C[6]2)(CCHN)(O)	H(CCCN)	109.1920	0.000	1	109.1920	0.000	1	108.7480	0.394	2	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:C-4:N-3:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(CCHN)(NCH)(H)	C(N[6]C[6]2)(CCHN)(O)	H(CCCN)	C(CN[6]O)(CCHN)(NCH)(H)	C(N[6]C[6]2)(CCHN)(O)	H(CCCN)	108.3040	0.000	1	108.3040	0.000	1	108.7480	0.394	2	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C-3:N-4:C-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(NH3)(CCH)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	C(CN[5]O)(NH3)(CCH)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	109.1740	0.000	1	109.1740	0.000	1	109.1740	0.000	1	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C[5a]-3:C-4:C-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CN[5]O)(H)	C(N[5]C[5,5,6]S[5])(CC[5a]CH)(O)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CN[5]O)(H)	C(N[5]C[5,5,6]S[5])(CC[5a]CH)(O)	H(CC[5a]CC)	109.1850	0.000	1	109.1850	0.000	1	109.1850	0.000	1	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C[6a]-3:B-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(BN[5]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]BH)(O)	H(CC[6a]BC)	C(C[6a]C[6a]2)(BN[5]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]BH)(O)	H(CC[6a]BC)	107.9780	0.000	1	107.9780	0.000	1	107.9780	0.000	1	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C[6a]-3:C-4:C-3:H-1:	C[5]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CC[5]O)(H)	C(C[5]N[5]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[5]O)(H)	C(C[5]N[5]2)(CC[6a]CH)(O)	H(CC[6a]CC)	108.3670	0.000	1	108.3670	0.000	1	108.3670	0.000	1	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[3]HN)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[3]HN)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	108.7330	0.382	2	108.7330	0.146	2	107.9115	4.357	15	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[5a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[5a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	107.4910	0.000	1	107.4910	0.000	1	107.9115	4.357	15	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	108.7260	0.000	1	108.7260	0.000	1	107.9115	4.357	15	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]2H)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]2H)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	104.6765	0.005	2	104.6765	0.000	2	107.9115	4.357	15	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	108.5837	0.773	3	108.5837	0.598	3	107.9115	4.357	15	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	106.3053	1.259	3	106.3053	1.584	3	107.9115	4.357	15	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	108.4430	0.000	1	108.4430	0.000	1	107.9115	4.357	15	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	111.2635	1.231	2	111.2635	1.516	2	107.9115	4.357	15	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C[6a]-3:C-4:C-3:H-1:	N[5]-3:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]H)(H)	C(N[5]C[5]2)(CC[6a]CH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]H)(H)	C(N[5]C[5]2)(CC[6a]CH)(H)	H(CC[6a]CC)	109.2900	0.000	1	109.2900	0.000	1	109.2900	0.000	1	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C[6a]-3:C-4:C-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5]O)(H)	C(N[5]C[5]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5]O)(H)	C(N[5]C[5]2)(CC[6a]CH)(O)	H(CC[6a]CC)	109.0180	0.000	1	109.0180	0.000	1	109.0180	0.000	1	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	C[6a]-3:S-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]HS)(O)	H(CC[6a]CS)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]HS)(O)	H(CC[6a]CS)	108.9570	0.000	1	108.9570	0.000	1	108.9570	0.000	1	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	N-3:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(NC[6a]H)(CCHH)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	C(NC[6a]H)(CCHH)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	108.6670	0.000	1	108.6670	0.000	1	107.4663	1.184	3	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	N-3:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(NC[6a]H)(CCHN)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	C(NC[6a]H)(CCHN)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	106.8660	0.454	2	106.8660	0.206	2	107.4663	1.184	3	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	N-3:C-4:C-3:H-1:	N-3:C-4:H-1:	C-4:	C(NC[6a]Al)(CCHN)(CHN)(H)	C(NC[6a]Al)(CCHN)(H)	H(CCCN)	C(NC[6a]Al)(CCHN)(CHN)(H)	C(NC[6a]Al)(CCHN)(H)	H(CCCN)	108.9890	0.000	1	108.9890	0.000	1	108.9890	0.000	1	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	N-3:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(NC[6a]C)(CCHH)(CNO)(H)	C(NC[6]H)(CCHN)(O)	H(CCCN)	C(NC[6a]C)(CCHH)(CNO)(H)	C(NC[6]H)(CCHN)(O)	H(CCCN)	105.7620	0.000	1	105.7620	0.000	1	105.7620	0.000	1	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(N[5]C[5,6a]C[5])(CC[6a]C[5]H)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CN[5]CH)(O)	H(CN[5]CC)	C(N[5]C[5,6a]C[5])(CC[6a]C[5]H)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CN[5]CH)(O)	H(CN[5]CC)	108.6260	0.000	1	108.6260	0.000	1	108.6260	0.000	1	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	N[5]-3:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(N[5]C[5]2)(CC3)(CNO)(H)	C(NC[6a]Ir)(CN[5]CH)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CC3)(CNO)(H)	C(NC[6a]Ir)(CN[5]CH)(O)	H(CN[5]CC)	106.3180	0.171	2	106.3180	0.029	2	106.3180	0.029	2	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	N[5a]-3:C-4:C-3:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(CN[5a]CH)(O)	H(CN[5a]CC)	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(CN[5a]CH)(O)	H(CN[5a]CC)	110.4220	0.000	1	110.4220	0.000	1	110.4220	0.000	1	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:1:	4:	N[5a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(N[5a]C[5a]N[5a])(CN[5a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(O)	H(CN[5a]CC)	C(N[5a]C[5a]N[5a])(CN[5a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(O)	H(CN[5a]CC)	108.9690	0.139	2	108.9690	0.019	2	108.9690	0.019	2	108.7784	1.923	177	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:2:	4:	C-3:C-4:N-3:H-1:	C[6a]-3:C-4:C-2:	C-4:	C(CC[6a]C)(CH3)(NSS)(H)	C(C[6a]C[6a]2)(CCHN)(CC)	H(CCCN)	C(CC[6a]C)(CH3)(NSS)(H)	C(C[6a]C[6a]2)(CCHN)(CC)	H(CCCN)	105.7890	0.000	1	105.7890	0.000	1	105.7890	0.000	1	105.7890	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:3:	4:	C-3:C-4:C-3:H-1:	C-3:C-4:C-3:	C-4:	C(CC[6a]O)(CCHH)(CCC)(H)	C(CC[6a]H)(CCCH)(COO)	H(CC3)	C(CC[6a]O)(CCHH)(CCC)(H)	C(CC[6a]H)(CCCH)(COO)	H(CC3)	108.5860	0.000	1	108.5860	0.000	1	108.5860	0.000	1	108.5860	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	3:4:4:	4:	O-3:C-4:C-3:H-1:	N-3:C-4:C-4:	C-4:	C(OZn2)(CH3)(CCN)(H)	C(NC[6a]Zn)(CCHO)(CH3)	H(CCCO)	C(OZn2)(CH3)(CCN)(H)	C(NC[6a]Zn)(CCHO)(CH3)	H(CCCO)	108.3660	0.000	1	108.3660	0.000	1	108.3660	0.000	1	108.3660	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:1:1:	4:	C[5a]-3:C-4:C-3:H-1:	C-4:H-1:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHO)(H)	C(CC[5a]CH)(H)(O)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHO)(H)	C(CC[5a]CH)(H)(O)	H(CC[5a]CC)	105.9840	0.000	1	105.9840	0.000	1	105.9840	0.000	1	106.6537	13.222	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:1:1:	4:	C[5a]-3:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(C[5a]C[5a]N[5a])(CCCH)(COO)(H)	C(CC[5a]CH)(O)2	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CCCH)(COO)(H)	C(CC[5a]CH)(O)2	H(CC[5a]CC)	107.0405	0.384	2	107.0405	0.147	2	107.0405	0.147	2	106.6537	13.222	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:1:1:	4:	C[5a]-3:C[6]-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(COO)(H)	C(CC[5a]C[6]H)(O)2	H(CC[5a]C[6]C)	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(COO)(H)	C(CC[5a]C[6]H)(O)2	H(CC[5a]C[6]C)	107.4170	0.000	1	107.4170	0.000	1	107.4170	0.000	1	106.6537	13.222	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:1:1:	4:	C[6]-3:C-4:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(C[6]C[6]2)(CH3)(CHH)(H)	C(CC[6]CH)(H)2	H(CC[6]CC)	C(C[6]C[6]2)(CH3)(CHH)(H)	C(CC[6]CH)(H)2	H(CC[6]CC)	106.4155	1.657	2	106.4155	2.745	2	106.4155	2.745	2	106.6537	13.222	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:1:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C(CC[6a]CH)(H)2	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C(CC[6a]CH)(H)2	H(CC[6a]CC)	104.1489	6.481	16	104.1489	42.006	16	104.1489	42.006	16	106.6537	13.222	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:1:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CHO)(H)	C(CC[6a]CH)(H)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CH)(CHO)(H)	C(CC[6a]CH)(H)(O)	H(CC[6a]CC)	108.5150	0.000	1	108.5150	0.000	1	108.5150	0.000	1	106.6537	13.222	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:1:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(O)2	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(O)2	H(CC[6a]CC)	107.4710	0.000	1	107.4710	0.000	1	107.7866	0.348	14	106.6537	13.222	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:1:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(O)2	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(O)2	H(CC[6a]CC)	107.8108	0.607	13	107.8108	0.368	13	107.7866	0.348	14	106.6537	13.222	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:1:1:	4:	C[6a]-3:C[6]-4:C-3:H-1:	C-4:H-1:O-1:	C-4:	C(C[6a]C[6a]2)(C[6]C[6]2O)(CHO)(H)	C(CC[6a]C[6]H)(H)(O)	H(CC[6a]C[6]C)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CHO)(H)	C(CC[6a]C[6]H)(H)(O)	H(CC[6a]C[6]C)	106.2780	0.000	1	106.2780	0.000	1	106.2780	0.000	1	106.6537	13.222	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:1:1:	4:	C[6a]-3:N-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(C[6a]C[6a]2)(NH3)(COO)(H)	C(CC[6a]HN)(O)2	H(CC[6a]CN)	C(C[6a]C[6a]2)(NH3)(COO)(H)	C(CC[6a]HN)(O)2	H(CC[6a]CN)	108.6837	0.678	3	108.6837	0.460	3	108.6837	0.460	3	106.6537	13.222	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:1:1:	4:	N-3:C-4:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(NC[5]H)(CH3)(CHH)(H)	C(CCHN)(H)2	H(CCCN)	C(NC[5]H)(CH3)(CHH)(H)	C(CCHN)(H)2	H(CCCN)	113.2510	0.000	1	113.2510	0.000	1	110.1815	18.844	2	106.6537	13.222	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:1:1:	4:	N-3:C-4:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(NP[4]C)(CH3)(CHH)(H)	C(CCHN)(H)2	H(CCCN)	C(NP[4]C)(CH3)(CHH)(H)	C(CCHN)(H)2	H(CCCN)	107.1120	0.000	1	107.1120	0.000	1	110.1815	18.844	2	106.6537	13.222	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:1:1:	4:	N-3:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(NC[4]H)(CCCH)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(NC[4]H)(CCCH)(COO)(H)	C(CCHN)(O)2	H(CCCN)	108.2348	0.709	4	108.2348	0.503	4	108.2348	0.503	4	106.6537	13.222	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:1:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(N[5]C[5]2)(CH3)(CHH)(H)	C(CN[5]CH)(H)2	H(CN[5]CC)	C(N[5]C[5]2)(CH3)(CHH)(H)	C(CN[5]CH)(H)2	H(CN[5]CC)	109.4805	4.109	2	109.4805	16.884	2	109.4805	16.884	2	106.6537	13.222	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:1:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(O)2	H(CN[5]CC)	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(O)2	H(CN[5]CC)	108.0992	0.262	5	108.0992	0.069	5	107.5410	1.154	7	106.6537	13.222	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:1:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	C(CN[5]CH)(O)2	H(CN[5]CC)	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	C(CN[5]CH)(O)2	H(CN[5]CC)	106.1455	1.092	2	106.1455	1.194	2	107.5410	1.154	7	106.6537	13.222	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:1:1:	4:	N[6]-3:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CN[6]CH)(O)2	H(CN[6]CC)	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CN[6]CH)(O)2	H(CN[6]CC)	107.5605	0.938	6	107.5605	0.879	6	105.9317	4.427	17	106.6537	13.222	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:1:1:	4:	N[6]-3:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(N[6]C[6]2)(CC[5]HH)(COO)(H)	C(CN[6]CH)(O)2	H(CN[6]CC)	C(N[6]C[6]2)(CC[5]HH)(COO)(H)	C(CN[6]CH)(O)2	H(CN[6]CC)	104.8233	2.218	9	104.8233	4.922	9	105.9317	4.427	17	106.6537	13.222	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:1:1:	4:	N[6]-3:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(N[6]C[6]2)(CC[5a]HH)(COO)(H)	C(CN[6]CH)(O)2	H(CN[6]CC)	C(N[6]C[6]2)(CC[5a]HH)(COO)(H)	C(CN[6]CH)(O)2	H(CN[6]CC)	106.0330	0.272	2	106.0330	0.074	2	105.9317	4.427	17	106.6537	13.222	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:1:1:	4:	P-3:C-4:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(PC[6]C)(CH3)(CHH)(H)	C(CCHP)(H)2	H(CCCP)	C(PC[6]C)(CH3)(CHH)(H)	C(CCHP)(H)2	H(CCCP)	109.9320	0.000	1	109.9320	0.000	1	109.9320	0.000	1	106.6537	13.222	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]H)(CH3)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[5]H)(CH3)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	106.5380	0.000	2	106.5380	0.000	2	107.7205	4.763	13	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]C)(CHOO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[5a]C)(CHOO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	106.3820	0.000	1	106.3820	0.000	1	107.7205	4.763	13	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6]O)(CH3)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6]O)(CH3)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	109.9100	0.000	1	109.9100	0.000	1	107.7205	4.763	13	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]C)(CHNO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]C)(CHNO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	105.7650	0.000	1	105.7650	0.000	1	107.7205	4.763	13	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]O)(CCCH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]O)(CCCH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	108.1543	2.463	8	108.1543	6.064	8	107.7205	4.763	13	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2)(CCCH)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5]2)(CCCH)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	107.7400	0.000	1	107.7400	0.000	1	107.5855	0.048	2	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]N[5])(CCHN)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5]N[5])(CCHN)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	107.4310	0.000	1	107.4310	0.000	1	107.5855	0.048	2	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[5a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCCH)(COO)(H)	C(CC[5a]CH)(OC)(O)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CCCH)(COO)(H)	C(CC[5a]CH)(OC)(O)	H(CC[5a]CC)	108.1540	0.000	1	108.1540	0.000	1	107.4035	1.774	12	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[5a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(COO)(H)	C(CC[5a]CH)(OC)(O)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CCHH)(COO)(H)	C(CC[5a]CH)(OC)(O)	H(CC[5a]CC)	107.2450	0.000	1	107.2450	0.000	1	107.4035	1.774	12	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[5a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(COO)(H)	C(CC[5a]CH)(OC)(O)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CCHN)(COO)(H)	C(CC[5a]CH)(OC)(O)	H(CC[5a]CC)	108.0980	0.000	1	108.0980	0.000	1	107.4035	1.774	12	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[5a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(CC[5a]HH)(COO)(H)	C(CC[5a]CH)(OC)(O)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CC[5a]HH)(COO)(H)	C(CC[5a]CH)(OC)(O)	H(CC[5a]CC)	105.8905	0.149	2	105.8905	0.022	2	107.4035	1.774	12	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[5a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(COO)(H)	C(CC[5a]CH)(OC[5])(O)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CHHN)(COO)(H)	C(CC[5a]CH)(OC[5])(O)	H(CC[5a]CC)	108.9980	0.000	1	108.9980	0.000	1	107.4035	1.774	12	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[5a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a]2)(CC[6a]HH)(COO)(H)	C(CC[5a]CH)(OC)(O)	H(CC[5a]CC)	C(C[5a]C[5a]2)(CC[6a]HH)(COO)(H)	C(CC[5a]CH)(OC)(O)	H(CC[5a]CC)	108.2170	0.402	3	108.2170	0.161	3	107.4035	1.774	12	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[5a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	C(CC[5a]CH)(OC)(O)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	C(CC[5a]CH)(OC)(O)	H(CC[5a]CC)	105.6330	1.080	2	105.6330	1.167	2	107.4035	1.774	12	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[5a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	C(CC[5a]CH)(OH)(O)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	C(CC[5a]CH)(OH)(O)	H(CC[5a]CC)	108.6490	0.000	1	108.6490	0.000	1	107.4035	1.774	12	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[5a]-3:C[5]-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]C)(COO)(H)	C(CC[5a]C[5]H)(OC)(O)	H(CC[5a]C[5]C)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]C)(COO)(H)	C(CC[5a]C[5]H)(OC)(O)	H(CC[5a]C[5]C)	107.7485	0.110	2	107.7485	0.012	2	107.7923	0.012	3	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[5a]-3:C[5]-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]H)(COO)(H)	C(CC[5a]C[5]H)(OC)(O)	H(CC[5a]C[5]C)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]H)(COO)(H)	C(CC[5a]C[5]H)(OC)(O)	H(CC[5a]C[5]C)	107.8800	0.000	1	107.8800	0.000	1	107.7923	0.012	3	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2)(CF3)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	C(C[6]C[6]2)(CF3)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	107.8660	0.000	1	107.8660	0.000	1	106.5525	3.451	2	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]N[5,6]C[6])(CC[6a]HH)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	C(C[6]N[5,6]C[6])(CC[6a]HH)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	105.2390	0.000	1	105.2390	0.000	1	106.5525	3.451	2	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6]-3:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2)(NCHH)(COO)(H)	C(CC[6]HN)(OH)(O)	H(CC[6]CN)	C(C[6]C[6]2)(NCHH)(COO)(H)	C(CC[6]HN)(OH)(O)	H(CC[6]CN)	101.5510	0.416	2	101.5510	0.173	2	101.5510	0.173	2	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6]-3:P-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]N[6])(PReCC)(COO)(H)	C(CC[6]HP)(ORe)(O)	H(CC[6]CP)	C(C[6]C[6]N[6])(PReCC)(COO)(H)	C(CC[6]HP)(ORe)(O)	H(CC[6]CP)	112.9650	0.000	1	112.9650	0.000	1	112.9650	0.000	1	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:B-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(BHHP)(COO)(H)	C(CC[6a]BH)(OC[6a])(O)	H(CC[6a]BC)	C(C[6a]C[6a]2)(BHHP)(COO)(H)	C(CC[6a]BH)(OC[6a])(O)	H(CC[6a]BC)	107.6840	0.000	1	107.6840	0.000	1	107.6840	0.000	1	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-2:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C(CC[6a]CH)(CC)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C(CC[6a]CH)(CC)(H)	H(CC[6a]CC)	105.8540	0.000	1	105.8540	0.000	1	105.8540	0.000	1	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-2:O-1:	C-4:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(NC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(NC)(O)	H(CC[6a]CC)	107.7980	0.000	1	107.7980	0.000	1	108.0260	0.104	2	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-2:O-1:	C-4:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(NN)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(NN)(O)	H(CC[6a]CC)	108.2540	0.000	1	108.2540	0.000	1	108.0260	0.104	2	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a,6a]N[6a])(CH3)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(C[6a]C[6a,6a]N[6a])(CH3)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	108.9435	0.032	2	108.9435	0.001	2	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CB[5]HH)(COO)(H)	C(CC[6a]CH)(OH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CB[5]HH)(COO)(H)	C(CC[6a]CH)(OH)(O)	H(CC[6a]CC)	107.6270	0.000	1	107.6270	0.000	1	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	107.9777	0.182	7	107.9777	0.033	7	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(CC[6a]CH)(OC[5])(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(CC[6a]CH)(OC[5])(O)	H(CC[6a]CC)	108.1940	0.000	1	108.1940	0.000	1	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(CC[6a]CH)(OH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(CC[6a]CH)(OH)(O)	H(CC[6a]CC)	107.5240	0.000	1	107.5240	0.000	1	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CCCO)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCCO)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	106.7337	0.529	3	106.7337	0.280	3	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	107.6625	0.657	10	107.6625	0.432	10	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(OH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(OH)(O)	H(CC[6a]CC)	107.7355	0.547	23	107.7355	0.299	23	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(ORe)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(ORe)(O)	H(CC[6a]CC)	105.3010	0.000	1	105.3010	0.000	1	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	107.0440	0.390	4	107.0440	0.152	4	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C(CC[6a]CH)(OH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C(CC[6a]CH)(OH)(O)	H(CC[6a]CC)	108.0870	0.000	1	108.0870	0.000	1	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	109.1945	0.535	2	109.1945	0.287	2	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	C(CC[6a]CH)(OH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	C(CC[6a]CH)(OH)(O)	H(CC[6a]CC)	106.2630	0.000	1	106.2630	0.000	1	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	108.6798	0.211	5	108.6798	0.045	5	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(CC[6a]CH)(OH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(CC[6a]CH)(OH)(O)	H(CC[6a]CC)	107.6488	1.257	5	107.6488	1.581	5	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CS)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CS)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	106.8840	0.000	1	106.8840	0.000	1	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	107.4830	1.533	4	107.4830	2.349	4	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C(CC[6a]CH)(OH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C(CC[6a]CH)(OH)(O)	H(CC[6a]CC)	107.9600	0.219	2	107.9600	0.048	2	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	108.6445	0.135	2	108.6445	0.018	2	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C(CC[6a]CH)(OH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C(CC[6a]CH)(OH)(O)	H(CC[6a]CC)	107.4890	0.000	1	107.4890	0.000	1	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	107.9390	0.000	1	107.9390	0.000	1	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	C(CC[6a]CH)(OH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	C(CC[6a]CH)(OH)(O)	H(CC[6a]CC)	107.0740	0.000	1	107.0740	0.000	1	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CF3)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CF3)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	107.7230	0.000	1	107.7230	0.000	1	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	108.2351	2.302	14	108.2351	5.299	14	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(OC[5,6])(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(OC[5,6])(O)	H(CC[6a]CC)	108.7260	0.000	1	108.7260	0.000	1	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(OC[6])(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(OC[6])(O)	H(CC[6a]CC)	107.9695	0.961	2	107.9695	0.923	2	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(OC[6a])(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(OC[6a])(O)	H(CC[6a]CC)	108.2940	0.000	1	108.2940	0.000	1	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(OCo)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(OCo)(O)	H(CC[6a]CC)	106.7095	1.757	2	106.7095	3.088	2	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(OCu)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(OCu)(O)	H(CC[6a]CC)	107.7277	0.819	6	107.7277	0.671	6	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(OH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(OH)(O)	H(CC[6a]CC)	107.5304	1.111	61	107.5304	1.234	61	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(ONi)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(ONi)(O)	H(CC[6a]CC)	106.4467	1.076	4	106.4467	1.157	4	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(ORe)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(ORe)(O)	H(CC[6a]CC)	107.6230	0.000	1	107.6230	0.000	1	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(OZn)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(OZn)(O)	H(CC[6a]CC)	107.6995	0.566	4	107.6995	0.320	4	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CHHN)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CHHN)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	108.2400	0.640	3	108.2400	0.410	3	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CHHO)(COO)(H)	C(CC[6a]CH)(OC[6])(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CHHO)(COO)(H)	C(CC[6a]CH)(OC[6])(O)	H(CC[6a]CC)	107.8430	0.398	3	107.8430	0.158	3	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CHHO)(COO)(H)	C(CC[6a]CH)(OSn)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CHHO)(COO)(H)	C(CC[6a]CH)(OSn)(O)	H(CC[6a]CC)	107.6790	0.000	1	107.6790	0.000	1	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CN[5]CH)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CN[5]CH)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	108.6030	0.172	3	108.6030	0.030	3	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CN[5]HH)(COO)(H)	C(CC[6a]CH)(OC[5])(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CN[5]HH)(COO)(H)	C(CC[6a]CH)(OC[5])(O)	H(CC[6a]CC)	107.9990	0.000	1	107.9990	0.000	1	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CPdCH)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CPdCH)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	105.9770	0.000	1	105.9770	0.000	1	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(CSiHH)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CSiHH)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	108.3590	0.000	1	108.3590	0.000	1	107.7016	1.239	189	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C[5]-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(H)	C(CC[6a]C[5]H)(OC)(O)	H(CC[6a]C[5]C)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(H)	C(CC[6a]C[5]H)(OC)(O)	H(CC[6a]C[5]C)	108.0178	0.676	4	108.0178	0.457	4	107.5918	1.250	5	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C[5]-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(C[5]N[5]2H)(COO)(H)	C(CC[6a]C[5]H)(OC)(O)	H(CC[6a]C[5]C)	C(C[6a]C[6a]2)(C[5]N[5]2H)(COO)(H)	C(CC[6a]C[5]H)(OC)(O)	H(CC[6a]C[5]C)	105.8880	0.000	1	105.8880	0.000	1	107.5918	1.250	5	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C[6]-4:C-3:H-1:	C-4:C-2:H-1:	C-4:	C(C[6a]C[6a]2)(C[6]C[6]2O)(CCH)(H)	C(CC[6a]C[6]H)(CC)(H)	H(CC[6a]C[6]C)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CCH)(H)	C(CC[6a]C[6]H)(CC)(H)	H(CC[6a]C[6]C)	106.8790	0.000	1	106.8790	0.000	1	106.8790	0.000	1	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:C[6]-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(C[6]N[6]2H)(COO)(H)	C(CC[6a]C[6]H)(OC)(O)	H(CC[6a]C[6]C)	C(C[6a]C[6a]2)(C[6]N[6]2H)(COO)(H)	C(CC[6a]C[6]H)(OC)(O)	H(CC[6a]C[6]C)	108.5270	0.000	1	108.5270	0.000	1	108.5270	0.000	1	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(NCHH)(COO)(H)	C(CC[6a]HN)(OH)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NCHH)(COO)(H)	C(CC[6a]HN)(OH)(O)	H(CC[6a]CN)	103.7540	0.000	1	103.7540	0.000	1	107.7505	3.513	16	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(NH3)(COO)(H)	C(CC[6a]HN)(OC)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NH3)(COO)(H)	C(CC[6a]HN)(OC)(O)	H(CC[6a]CN)	108.2105	0.624	2	108.2105	0.390	2	107.7505	3.513	16	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(NH3)(COO)(H)	C(CC[6a]HN)(OH)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NH3)(COO)(H)	C(CC[6a]HN)(OH)(O)	H(CC[6a]CN)	108.0784	1.817	11	108.0784	3.301	11	107.7505	3.513	16	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(NPdHH)(COO)(H)	C(CC[6a]HN)(OC)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NPdHH)(COO)(H)	C(CC[6a]HN)(OC)(O)	H(CC[6a]CN)	107.4855	1.254	2	107.4855	1.572	2	107.7505	3.513	16	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	C[6a]-3:P-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6a]C[6a]2)(PO3)(COO)(H)	C(CC[6a]HP)(OC)(O)	H(CC[6a]CP)	C(C[6a]C[6a]2)(PO3)(COO)(H)	C(CC[6a]HP)(OC)(O)	H(CC[6a]CP)	107.3960	0.000	1	107.3960	0.000	1	107.3960	0.000	1	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NC[5]H)(CCCH)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(NC[5]H)(CCCH)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.1135	0.114	2	108.1135	0.013	2	108.7185	0.869	29	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NC[5]H)(CH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(NC[5]H)(CH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.9420	0.000	1	108.9420	0.000	1	108.7185	0.869	29	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6]H)(CHHN)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(NC[6]H)(CHHN)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.5690	0.000	1	108.5690	0.000	1	108.7185	0.869	29	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6a]C)(CH3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(NC[6a]C)(CH3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.5235	2.254	2	107.5235	5.078	2	108.7185	0.869	29	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6a]H)(CCCH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(NC[6a]H)(CCCH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.7980	0.000	1	108.7980	0.000	1	108.7185	0.869	29	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6a]H)(CCCH)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(NC[6a]H)(CCCH)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.3270	0.786	2	108.3270	0.618	2	108.7185	0.869	29	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6a]H)(CCHH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(NC[6a]H)(CCHH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.3685	0.514	2	108.3685	0.264	2	108.7185	0.869	29	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6a]H)(CCHH)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(NC[6a]H)(CCHH)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.4307	0.789	3	108.4307	0.623	3	108.7185	0.869	29	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6a]H)(CCHO)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(NC[6a]H)(CCHO)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	109.3970	1.083	2	109.3970	1.174	2	108.7185	0.869	29	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6a]H)(CCHO)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(NC[6a]H)(CCHO)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	107.6880	0.000	1	107.6880	0.000	1	108.7185	0.869	29	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6a]H)(CHHO)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(NC[6a]H)(CHHO)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.7800	0.000	1	108.7800	0.000	1	108.7185	0.869	29	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NCrH)(CH3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(NCrH)(CH3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.1485	0.026	2	108.1485	0.001	2	108.7185	0.869	29	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NNiC)(CC3)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	C(NNiC)(CC3)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	108.8150	0.000	1	108.8150	0.000	1	108.7185	0.869	29	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NNiC)(CH3)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	C(NNiC)(CH3)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	110.1513	0.583	3	110.1513	0.339	3	108.7185	0.869	29	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NPdS)(CC3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(NPdS)(CC3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.7170	0.000	2	108.7170	0.000	2	108.7185	0.869	29	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NRuH)(CH3)(COO)(H)	C(CCHN)(ORu)(O)	H(CCCN)	C(NRuH)(CH3)(COO)(H)	C(CCHN)(ORu)(O)	H(CCCN)	109.3185	0.593	2	109.3185	0.352	2	108.7185	0.869	29	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NSnC)(CH3)(COO)(H)	C(CCHN)(OSn)(O)	H(CCCN)	C(NSnC)(CH3)(COO)(H)	C(CCHN)(OSn)(O)	H(CCCN)	109.6710	0.000	1	109.6710	0.000	1	108.7185	0.869	29	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:N-2:O-1:	C-4:	C(N[5]C[5]2)(CCHH)(CNO)(H)	C(CN[5]CH)(NC)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CCHH)(CNO)(H)	C(CN[5]CH)(NC)(O)	H(CN[5]CC)	107.8580	0.000	1	107.8580	0.000	1	107.8580	0.000	1	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5,6a]C[5])(CCHH)(COO)(H)	C(CN[5]CH)(OC)(O)	H(CN[5]CC)	C(N[5]C[5,6a]C[5])(CCHH)(COO)(H)	C(CN[5]CH)(OC)(O)	H(CN[5]CC)	106.6530	0.000	1	106.6530	0.000	1	106.8808	0.533	52	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5,6a]C[5])(CC[6a]C[5]H)(COO)(H)	C(CN[5]CH)(OC)(O)	H(CN[5]CC)	C(N[5]C[5,6a]C[5])(CC[6a]C[5]H)(COO)(H)	C(CN[5]CH)(OC)(O)	H(CN[5]CC)	108.5470	0.000	1	108.5470	0.000	1	106.8808	0.533	52	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5,6a]C[5])(CH3)(COO)(H)	C(CN[5]CH)(OC)(O)	H(CN[5]CC)	C(N[5]C[5,6a]C[5])(CH3)(COO)(H)	C(CN[5]CH)(OC)(O)	H(CN[5]CC)	106.2135	0.409	2	106.2135	0.168	2	106.8808	0.533	52	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]2)(CCCH)(COO)(H)	C(CN[5]CH)(OC)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CCCH)(COO)(H)	C(CN[5]CH)(OC)(O)	H(CN[5]CC)	107.1887	0.907	3	107.1887	0.822	3	106.8808	0.533	52	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]2)(CCCH)(COO)(H)	C(CN[5]CH)(OH)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CCCH)(COO)(H)	C(CN[5]CH)(OH)(O)	H(CN[5]CC)	106.7955	1.110	4	106.7955	1.232	4	106.8808	0.533	52	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]2)(CCCH)(COO)(H)	C(CN[5]CH)(ORh)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CCCH)(COO)(H)	C(CN[5]CH)(ORh)(O)	H(CN[5]CC)	106.9700	0.000	1	106.9700	0.000	1	106.8808	0.533	52	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(OC)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(OC)(O)	H(CN[5]CC)	106.7720	0.600	4	106.7720	0.359	4	106.8808	0.533	52	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(OH)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(OH)(O)	H(CN[5]CC)	106.2110	0.281	4	106.2110	0.079	4	106.8808	0.533	52	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(OIr)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(OIr)(O)	H(CN[5]CC)	107.1340	0.000	1	107.1340	0.000	1	106.8808	0.533	52	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(ORh)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(ORh)(O)	H(CN[5]CC)	106.8350	0.000	1	106.8350	0.000	1	106.8808	0.533	52	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]2)(CCHO)(COO)(H)	C(CN[5]CH)(OH)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CCHO)(COO)(H)	C(CN[5]CH)(OH)(O)	H(CN[5]CC)	106.3295	0.890	2	106.3295	0.793	2	106.8808	0.533	52	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]2)(CCHS)(COO)(H)	C(CN[5]CH)(OC)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CCHS)(COO)(H)	C(CN[5]CH)(OC)(O)	H(CN[5]CC)	107.1160	0.000	1	107.1160	0.000	1	106.8808	0.533	52	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]2)(CC[5]HH)(COO)(H)	C(CN[5]CH)(OC)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CC[5]HH)(COO)(H)	C(CN[5]CH)(OC)(O)	H(CN[5]CC)	107.3682	1.209	5	107.3682	1.462	5	106.8808	0.533	52	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]2)(CC[5a]HH)(COO)(H)	C(CN[5]CH)(OH)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CC[5a]HH)(COO)(H)	C(CN[5]CH)(OH)(O)	H(CN[5]CC)	106.2430	0.000	1	106.2430	0.000	1	106.8808	0.533	52	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	C(CN[5]CH)(OC)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	C(CN[5]CH)(OC)(O)	H(CN[5]CC)	106.7472	0.612	6	106.7472	0.375	6	106.8808	0.533	52	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	C(CN[5]CH)(OH)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	C(CN[5]CH)(OH)(O)	H(CN[5]CC)	107.2196	0.456	7	107.2196	0.208	7	106.8808	0.533	52	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]2)(CH3)(COO)(H)	C(CN[5]CH)(OC)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CH3)(COO)(H)	C(CN[5]CH)(OC)(O)	H(CN[5]CC)	107.2900	0.000	1	107.2900	0.000	1	106.8808	0.533	52	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]2)(CH3)(COO)(H)	C(CN[5]CH)(OH)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CH3)(COO)(H)	C(CN[5]CH)(OH)(O)	H(CN[5]CC)	106.7353	0.358	4	106.7353	0.128	4	106.8808	0.533	52	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]2)(CHHS)(COO)(H)	C(CN[5]CH)(OC)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CHHS)(COO)(H)	C(CN[5]CH)(OC)(O)	H(CN[5]CC)	107.0610	0.000	1	107.0610	0.000	1	106.8808	0.533	52	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]S[5])(CCCH)(COO)(H)	C(CN[5]CH)(OC)(O)	H(CN[5]CC)	C(N[5]C[5]S[5])(CCCH)(COO)(H)	C(CN[5]CH)(OC)(O)	H(CN[5]CC)	106.6920	0.858	2	106.6920	0.737	2	106.8808	0.533	52	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:S-2:O-1:	C-4:	C(N[5]C[5]2)(CCCH)(COS)(H)	C(CN[5]CH)(SC[6a])(O)	H(CN[5]CC)	C(N[5]C[5]2)(CCCH)(COS)(H)	C(CN[5]CH)(SC[6a])(O)	H(CN[5]CC)	107.1980	0.000	1	107.1980	0.000	1	107.2920	0.018	2	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:S-2:O-1:	C-4:	C(N[5]C[5]2)(CCHH)(COS)(H)	C(CN[5]CH)(SC[6a])(O)	H(CN[5]CC)	C(N[5]C[5]2)(CCHH)(COS)(H)	C(CN[5]CH)(SC[6a])(O)	H(CN[5]CC)	107.3860	0.000	1	107.3860	0.000	1	107.2920	0.018	2	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]B[5a]C[5a])(CCCH)(COO)(H)	C(CN[5a]CH)(OC)(O)	H(CN[5a]CC)	C(N[5a]B[5a]C[5a])(CCCH)(COO)(H)	C(CN[5a]CH)(OC)(O)	H(CN[5a]CC)	107.3380	0.853	2	107.3380	0.727	2	107.3703	0.679	7	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]B[5a]C[5a])(CH3)(COO)(H)	C(CN[5a]CH)(OC)(O)	H(CN[5a]CC)	C(N[5a]B[5a]C[5a])(CH3)(COO)(H)	C(CN[5a]CH)(OC)(O)	H(CN[5a]CC)	107.5180	0.000	1	107.5180	0.000	1	107.3703	0.679	7	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]C[5a]2)(CCHH)(COO)(H)	C(CN[5a]CH)(OC)(O)	H(CN[5a]CC)	C(N[5a]C[5a]2)(CCHH)(COO)(H)	C(CN[5a]CH)(OC)(O)	H(CN[5a]CC)	106.6200	0.409	2	106.6200	0.167	2	107.3703	0.679	7	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]C[5a]N[5a])(CCHH)(COO)(H)	C(CN[5a]CH)(OC)(O)	H(CN[5a]CC)	C(N[5a]C[5a]N[5a])(CCHH)(COO)(H)	C(CN[5a]CH)(OC)(O)	H(CN[5a]CC)	108.7950	0.000	1	108.7950	0.000	1	107.3703	0.679	7	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[5a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[5a]C[5a]N[5a])(CC[6a]HH)(COO)(H)	C(CN[5a]CH)(OH)(O)	H(CN[5a]CC)	C(N[5a]C[5a]N[5a])(CC[6a]HH)(COO)(H)	C(CN[5a]CH)(OH)(O)	H(CN[5a]CC)	107.3630	0.000	1	107.3630	0.000	1	107.3703	0.679	7	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[6]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[6]B[6]C[6])(CC[5a]HH)(COO)(H)	C(CN[6]CH)(OH)(O)	H(CN[6]CC)	C(N[6]B[6]C[6])(CC[5a]HH)(COO)(H)	C(CN[6]CH)(OH)(O)	H(CN[6]CC)	107.6360	0.000	1	107.6360	0.000	1	106.8988	0.981	25	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[6]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[6]C[6]2)(CCCH)(COO)(H)	C(CN[6]CH)(OC)(O)	H(CN[6]CC)	C(N[6]C[6]2)(CCCH)(COO)(H)	C(CN[6]CH)(OC)(O)	H(CN[6]CC)	107.5866	0.815	7	107.5866	0.664	7	106.8988	0.981	25	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[6]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CN[6]CH)(OC)(O)	H(CN[6]CC)	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CN[6]CH)(OC)(O)	H(CN[6]CC)	106.8500	1.572	3	106.8500	2.470	3	106.8988	0.981	25	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[6]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CN[6]CH)(OH)(O)	H(CN[6]CC)	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CN[6]CH)(OH)(O)	H(CN[6]CC)	107.8220	0.000	1	107.8220	0.000	1	106.8988	0.981	25	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[6]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[6]C[6]2)(CC[5]HH)(COO)(H)	C(CN[6]CH)(OH)(O)	H(CN[6]CC)	C(N[6]C[6]2)(CC[5]HH)(COO)(H)	C(CN[6]CH)(OH)(O)	H(CN[6]CC)	106.1625	0.759	8	106.1625	0.576	8	106.8988	0.981	25	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[6]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[6]C[6]2)(CC[5a]HH)(COO)(H)	C(CN[6]CH)(OC)(O)	H(CN[6]CC)	C(N[6]C[6]2)(CC[5a]HH)(COO)(H)	C(CN[6]CH)(OC)(O)	H(CN[6]CC)	106.9330	0.000	1	106.9330	0.000	1	106.8988	0.981	25	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[6]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[6]C[6]2)(CC[6a]HH)(COO)(H)	C(CN[6]CH)(OC)(O)	H(CN[6]CC)	C(N[6]C[6]2)(CC[6a]HH)(COO)(H)	C(CN[6]CH)(OC)(O)	H(CN[6]CC)	107.3345	0.025	2	107.3345	0.001	2	106.8988	0.981	25	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[6]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[6]C[6]2)(CH3)(COO)(H)	C(CN[6]CH)(OH)(O)	H(CN[6]CC)	C(N[6]C[6]2)(CH3)(COO)(H)	C(CN[6]CH)(OH)(O)	H(CN[6]CC)	106.2265	0.503	2	106.2265	0.253	2	106.8988	0.981	25	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[6a]C[6a]2)(CC[5a]HH)(COO)(H)	C(CN[6a]CH)(OC)(O)	H(CN[6a]CC)	C(N[6a]C[6a]2)(CC[5a]HH)(COO)(H)	C(CN[6a]CH)(OC)(O)	H(CN[6a]CC)	106.8340	0.107	2	106.8340	0.012	2	106.8688	0.197	6	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C(CN[6a]CH)(OC)(O)	H(CN[6a]CC)	C(N[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C(CN[6a]CH)(OC)(O)	H(CN[6a]CC)	107.0815	0.047	2	107.0815	0.002	2	106.8688	0.197	6	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[6a]C[6a]2)(CH3)(COO)(H)	C(CN[6a]CH)(OC)(O)	H(CN[6a]CC)	C(N[6a]C[6a]2)(CH3)(COO)(H)	C(CN[6a]CH)(OC)(O)	H(CN[6a]CC)	107.3290	0.000	1	107.3290	0.000	1	106.8688	0.197	6	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	N[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[6a]C[6a]2)(CH3)(COO)(H)	C(CN[6a]CH)(OH)(O)	H(CN[6a]CC)	C(N[6a]C[6a]2)(CH3)(COO)(H)	C(CN[6a]CH)(OH)(O)	H(CN[6a]CC)	106.0530	0.000	1	106.0530	0.000	1	106.8688	0.197	6	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	O-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(OCoH)(CH3)(COO)(H)	C(CCHO)(OCo)(O)	H(CCCO)	C(OCoH)(CH3)(COO)(H)	C(CCHO)(OCo)(O)	H(CCCO)	107.5190	1.776	2	107.5190	3.155	2	107.9447	2.289	10	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	O-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(OCuH)(CH3)(COO)(H)	C(CCHO)(OCu)(O)	H(CCCO)	C(OCuH)(CH3)(COO)(H)	C(CCHO)(OCu)(O)	H(CCCO)	109.0390	0.000	1	109.0390	0.000	1	107.9447	2.289	10	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	O-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(OMgH)(CH3)(COO)(H)	C(CCHO)(OMg)(O)	H(CCCO)	C(OMgH)(CH3)(COO)(H)	C(CCHO)(OMg)(O)	H(CCCO)	108.9155	0.158	2	108.9155	0.025	2	107.9447	2.289	10	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	O-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(OMnH)(CH3)(COO)(H)	C(CCHO)(OMn)(O)	H(CCCO)	C(OMnH)(CH3)(COO)(H)	C(CCHO)(OMn)(O)	H(CCCO)	107.3920	0.000	1	107.3920	0.000	1	107.9447	2.289	10	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	O-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(ONiH)(CH3)(COO)(H)	C(CCHO)(ONi)(O)	H(CCCO)	C(ONiH)(CH3)(COO)(H)	C(CCHO)(ONi)(O)	H(CCCO)	107.1990	2.412	3	107.1990	5.817	3	107.9447	2.289	10	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	O-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(OZnH)(CH3)(COO)(H)	C(CCHO)(OZn)(O)	H(CCCO)	C(OZnH)(CH3)(COO)(H)	C(CCHO)(OZn)(O)	H(CCCO)	108.5500	0.000	1	108.5500	0.000	1	107.9447	2.289	10	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	O[4]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(O[4]Ga[4]2)(CH3)(COO)(H)	C(CO[4]CH)(OC)(O)	H(CO[4]CC)	C(O[4]Ga[4]2)(CH3)(COO)(H)	C(CO[4]CH)(OC)(O)	H(CO[4]CC)	108.3615	0.074	2	108.3615	0.006	2	108.0980	0.343	4	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:1:	4:	O[4]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(O[4]In[4]2)(CH3)(COO)(H)	C(CO[4]CH)(OC)(O)	H(CO[4]CC)	C(O[4]In[4]2)(CH3)(COO)(H)	C(CO[4]CH)(OC)(O)	H(CO[4]CC)	107.8345	0.863	2	107.8345	0.745	2	108.0980	0.343	4	107.5698	1.721	388	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:2:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-2:O-2:	C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CNO)(H)	C(CC[6a]CH)(NS)(OC)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CH)(CNO)(H)	C(CC[6a]CH)(NS)(OC)	H(CC[6a]CC)	107.7300	0.000	1	107.7300	0.000	1	107.7300	0.000	1	106.5898	0.667	26	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:2:	4:	C[6a]-3:C[6]-4:C-3:H-1:	C-4:N-2:O-2:	C-4:	C(C[6a]C[6a]2)(C[6]C[6]2O)(CNO)(H)	C(CC[6a]C[6]H)(NS)(OC)	H(CC[6a]C[6]C)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CNO)(H)	C(CC[6a]C[6]H)(NS)(OC)	H(CC[6a]C[6]C)	106.0800	1.216	2	106.0800	1.479	2	106.0800	1.479	2	106.5898	0.667	26	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:2:	4:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-2:	C-4:	C(N[5]C[5]2)(CC3)(COO)(H)	C(CN[5]CH)(ORh)2	H(CN[5]CC)	C(N[5]C[5]2)(CC3)(COO)(H)	C(CN[5]CH)(ORh)2	H(CN[5]CC)	105.0023	0.982	3	105.0023	0.964	3	105.9374	1.143	7	106.5898	0.667	26	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:2:	4:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-2:	C-4:	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	C(CN[5]CH)(ORh)2	H(CN[5]CC)	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	C(CN[5]CH)(ORh)2	H(CN[5]CC)	106.6388	0.335	4	106.6388	0.112	4	105.9374	1.143	7	106.5898	0.667	26	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:2:2:	4:	N[6]-3:C-4:C-3:H-1:	C-4:O-2:O-2:	C-4:	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CN[6]CH)(OCu)2	H(CN[6]CC)	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CN[6]CH)(OCu)2	H(CN[6]CC)	106.8678	0.391	16	106.8678	0.153	16	106.8678	0.153	16	106.5898	0.667	26	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	B[5]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(B[5]O[5]2)(CCHH)(CCH)(H)	C(CB[5]CH)(CCC)(H)	H(CB[5]CC)	C(B[5]O[5]2)(CCHH)(CCH)(H)	C(CB[5]CH)(CCC)(H)	H(CB[5]CC)	107.8310	1.103	2	107.8310	1.217	2	107.5130	0.407	5	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	B[5]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(B[5]O[5]2)(CCHH)(CCH)(H)	C(CB[5]CH)(CFF)(H)	H(CB[5]CC)	C(B[5]O[5]2)(CCHH)(CCH)(H)	C(CB[5]CH)(CFF)(H)	H(CB[5]CC)	107.4065	0.091	2	107.4065	0.008	2	107.5130	0.407	5	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	B[5]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(B[5]O[5]2)(CCHO)(CCH)(H)	C(CB[5]CH)(CHH)(H)	H(CB[5]CC)	C(B[5]O[5]2)(CCHO)(CCH)(H)	C(CB[5]CH)(CHH)(H)	H(CB[5]CC)	107.0900	0.000	1	107.0900	0.000	1	107.5130	0.407	5	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5]O)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CC[5]O)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	109.1952	1.014	13	109.1952	1.028	13	109.1724	0.844	17	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5a]O)(CCCH)(CCH)(H)	C(CCCH)(CCC)(H)	H(CC3)	C(CC[5a]O)(CCCH)(CCH)(H)	C(CCCH)(CCC)(H)	H(CC3)	109.2710	0.000	1	109.2710	0.000	1	109.1724	0.844	17	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CN[5]O)(CCHO)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CN[5]O)(CCHO)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	108.8190	0.894	2	108.8190	0.799	2	109.1724	0.844	17	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CN[5]O)(CH3)(CCH)(H)	C(CCCH)(CClC)(H)	H(CC3)	C(CN[5]O)(CH3)(CCH)(H)	C(CCCH)(CClC)(H)	H(CC3)	109.4830	0.000	1	109.4830	0.000	1	109.1724	0.844	17	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]O)(CCHH)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CC[6a]O)(CCHH)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	108.8150	0.000	1	108.8150	0.000	1	108.8150	0.000	1	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C-3:N-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CN[5]O)(NH3)(CCH)(H)	C(CCHN)(CCH)(H)	H(CCCN)	C(CN[5]O)(NH3)(CCH)(H)	C(CCHN)(CCH)(H)	H(CCCN)	108.6080	0.000	1	108.6080	0.000	1	108.6080	0.000	1	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[5]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6]C[5])(CH3)(CCH)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	C(C[5]C[5,6]C[5])(CH3)(CCH)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	110.4230	0.000	1	110.4230	0.000	1	108.6870	6.027	2	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[5]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2)(CH3)(CCH)(H)	C(CC[5]CH)(CC[6a]H)(H)	H(CC[5]CC)	C(C[5]C[5]2)(CH3)(CCH)(H)	C(CC[5]CH)(CC[6a]H)(H)	H(CC[5]CC)	106.9510	0.000	1	106.9510	0.000	1	108.6870	6.027	2	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[5a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	C(CC[5a]CH)(CCH)(H)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	C(CC[5a]CH)(CCH)(H)	H(CC[5a]CC)	108.3590	0.000	1	108.3590	0.000	1	107.8998	0.408	6	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[5a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	C(CC[5a]CH)(CN[5]O)(H)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	C(CC[5a]CH)(CN[5]O)(H)	H(CC[5a]CC)	108.1950	0.000	1	108.1950	0.000	1	107.8998	0.408	6	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[5a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5a]C[5a]2)(CCHH)(CCH)(H)	C(CC[5a]CH)(CCH)(H)	H(CC[5a]CC)	C(C[5a]C[5a]2)(CCHH)(CCH)(H)	C(CC[5a]CH)(CCH)(H)	H(CC[5a]CC)	108.1830	0.000	1	108.1830	0.000	1	107.8998	0.408	6	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[5a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(CCH)(H)	C(CC[5a]CH)(CCC)(H)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CCHH)(CCH)(H)	C(CC[5a]CH)(CCC)(H)	H(CC[5a]CC)	108.0200	0.024	2	108.0200	0.001	2	107.8998	0.408	6	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[5a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5a]C[5a]O[5a])(CCCN)(CCH)(H)	C(CC[5a]CH)(CC[5a]H)(H)	H(CC[5a]CC)	C(C[5a]C[5a]O[5a])(CCCN)(CCH)(H)	C(CC[5a]CH)(CC[5a]H)(H)	H(CC[5a]CC)	106.6220	0.000	1	106.6220	0.000	1	107.8998	0.408	6	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[5a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]C[5a]N[5a])(CC[6]HH)(CNO)(H)	C(CC[5a]CH)(NHH)(O)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CC[6]HH)(CNO)(H)	C(CC[5a]CH)(NHH)(O)	H(CC[5a]CC)	105.9330	3.393	2	105.9330	11.510	2	107.5736	5.213	5	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[5a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]N[5a]O[5a])(CCCH)(CNO)(H)	C(CC[5a]CH)(NCC)(O)	H(CC[5a]CC)	C(C[5a]N[5a]O[5a])(CCCH)(CNO)(H)	C(CC[5a]CH)(NCC)(O)	H(CC[5a]CC)	108.2500	0.000	1	108.2500	0.000	1	107.5736	5.213	5	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[5a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[5a]N[5a]S[5a])(CC[6a]CH)(CNO)(H)	C(CC[5a]CH)(NCC)(O)	H(CC[5a]CC)	C(C[5a]N[5a]S[5a])(CC[6a]CH)(CNO)(H)	C(CC[5a]CH)(NCC)(O)	H(CC[5a]CC)	108.8760	0.332	2	108.8760	0.110	2	107.5736	5.213	5	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]2)(CCHH)(CNO)(H)	C(CC[6]CH)(NCC)(O)	H(CC[6]CC)	C(C[6]C[6]2)(CCHH)(CNO)(H)	C(CC[6]CH)(NCC)(O)	H(CC[6]CC)	107.5800	0.000	1	107.5800	0.000	1	107.7737	0.041	3	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]2)(CH3)(CNO)(H)	C(CC[6]CH)(NCH)(O)	H(CC[6]CC)	C(C[6]C[6]2)(CH3)(CNO)(H)	C(CC[6]CH)(NCH)(O)	H(CC[6]CC)	107.8705	0.158	2	107.8705	0.025	2	107.7737	0.041	3	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6]-3:N-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]N[6])(NC[6a]PtH)(CCH)(H)	C(CC[6]HN)(CCO)(H)	H(CC[6]CN)	C(C[6]C[6]N[6])(NC[6a]PtH)(CCH)(H)	C(CC[6]HN)(CCO)(H)	H(CC[6]CN)	108.5980	0.000	1	108.5980	0.000	1	108.5980	0.000	1	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6]-3:N-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]2)(NH3)(CNO)(H)	C(CC[6]HN)(NC[4]H)(O)	H(CC[6]CN)	C(C[6]C[6]2)(NH3)(CNO)(H)	C(CC[6]HN)(NC[4]H)(O)	H(CC[6]CN)	107.6260	0.000	1	107.6260	0.000	1	107.6260	0.000	1	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6]-3:P-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]N[6])(PC[6a]2O)(CNO)(H)	C(CC[6]HP)(NCC)(O)	H(CC[6]CP)	C(C[6]C[6]N[6])(PC[6a]2O)(CNO)(H)	C(CC[6]HP)(NCC)(O)	H(CC[6]CP)	108.3345	0.015	2	108.3345	0.000	2	110.3498	5.420	4	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6]-3:P-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]N[6])(PRuCC)(CNO)(H)	C(CC[6]HP)(NRuC)(O)	H(CC[6]CP)	C(C[6]C[6]N[6])(PRuCC)(CNO)(H)	C(CC[6]HP)(NRuC)(O)	H(CC[6]CP)	112.3650	0.124	2	112.3650	0.015	2	110.3498	5.420	4	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:F-1:	C-4:	C(C[6a]C[6a]2)(CCHN)(CCF)(H)	C(CC[6a]CH)(CHH)(F)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHN)(CCF)(H)	C(CC[6a]CH)(CHH)(F)	H(CC[6a]CC)	106.8460	0.000	1	106.8460	0.000	1	106.2448	0.792	4	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:F-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CCF)(H)	C(CC[6a]CH)(CHH)(F)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CO)(CCF)(H)	C(CC[6a]CH)(CHH)(F)	H(CC[6a]CC)	104.9210	0.000	1	104.9210	0.000	1	106.2448	0.792	4	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:F-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CCF)(H)	C(CC[6a]CH)(CHH)(F)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]HN)(CCF)(H)	C(CC[6a]CH)(CHH)(F)	H(CC[6a]CC)	106.6060	0.010	2	106.6060	0.000	2	106.2448	0.792	4	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(CHHN)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(C[6a]C[6a,6a]C[6a])(CHHN)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	107.2700	0.000	1	107.2700	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(CHHS)(CCH)(H)	C(CC[6a]CH)(CC[6a]H)(H)	H(CC[6a]CC)	C(C[6a]C[6a,6a]C[6a])(CHHS)(CCH)(H)	C(CC[6a]CH)(CC[6a]H)(H)	H(CC[6a]CC)	107.6770	0.000	1	107.6770	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CB[5]HH)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CB[5]HH)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	107.9340	0.830	2	107.9340	0.689	2	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CBrCH)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CBrCH)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	105.3655	0.080	2	105.3655	0.006	2	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CC[6a]CH)(CCN)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CC[6a]CH)(CCN)(H)	H(CC[6a]CC)	110.3280	0.000	1	110.3280	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	106.0208	0.387	5	106.0208	0.150	5	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	C(CC[6a]CH)(CC[6a]H)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	C(CC[6a]CH)(CC[6a]H)(H)	H(CC[6a]CC)	107.2530	0.000	1	107.2530	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	107.5195	0.555	2	107.5195	0.308	2	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CC[5]O)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CC[5]O)(H)	H(CC[6a]CC)	105.9007	0.453	3	105.9007	0.205	3	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CC[6a]H)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CC[6a]H)(H)	H(CC[6a]CC)	108.6730	0.000	1	108.6730	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	107.4161	1.486	9	107.4161	2.209	9	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CC[6a]CH)(CCH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CC[6a]CH)(CCH)(H)	H(CC[6a]CC)	106.0610	0.000	1	106.0610	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	106.5387	0.974	6	106.5387	0.950	6	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C(CC[6a]CH)(CCH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C(CC[6a]CH)(CCH)(H)	H(CC[6a]CC)	107.2470	0.000	1	107.2470	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	105.0730	1.578	2	105.0730	2.491	2	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCFS)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCFS)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	107.5970	0.000	1	107.5970	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CCC)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CCC)(H)	H(CC[6a]CC)	108.1400	0.000	1	108.1400	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CCH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CCH)(H)	H(CC[6a]CC)	106.7502	1.088	8	106.7502	1.185	8	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CC[6a]H)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CC[6a]H)(H)	H(CC[6a]CC)	107.2750	0.000	1	107.2750	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	107.3900	0.000	1	107.3900	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCHI)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHI)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	108.6630	0.000	1	108.6630	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	107.8538	0.415	10	107.8538	0.172	10	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CC[6a]CH)(CCO)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CC[6a]CH)(CCO)(H)	H(CC[6a]CC)	107.9670	0.000	1	107.9670	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	107.0254	0.382	5	107.0254	0.146	5	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CC[5]HO)(CCH)(H)	C(CC[6a]CH)(CCH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[5]HO)(CCH)(H)	C(CC[6a]CH)(CCH)(H)	H(CC[6a]CC)	108.2170	0.000	1	108.2170	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CC[5a]CC)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[5a]CC)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	107.2420	0.000	1	107.2420	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CC[5a]CF)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[5a]CF)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	107.4065	0.547	2	107.4065	0.299	2	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CC[5a]CH)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[5a]CH)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	107.7590	0.591	2	107.7590	0.349	2	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6]CO)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6]CO)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	106.7630	0.000	1	106.7630	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6]HH)(CCH)(H)	C(CC[6a]CH)(CC[6a]H)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6]HH)(CCH)(H)	C(CC[6a]CH)(CC[6a]H)(H)	H(CC[6a]CC)	107.5810	0.000	1	107.5810	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6]HO)(CCH)(H)	C(CC[6a]CH)(CCH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6]HO)(CCH)(H)	C(CC[6a]CH)(CCH)(H)	H(CC[6a]CC)	107.9995	0.309	2	107.9995	0.095	2	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C(CC[6a]CH)(CCoC)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C(CC[6a]CH)(CCoC)(H)	H(CC[6a]CC)	106.3240	0.006	2	106.3240	0.000	2	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	108.6770	1.686	2	108.6770	2.842	2	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CN)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CN)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	107.5390	0.000	1	107.5390	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(CC[6a]CH)(CCN)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(CC[6a]CH)(CCN)(H)	H(CC[6a]CC)	106.3070	0.000	1	106.3070	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(CC[6a]CH)(CCO)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(CC[6a]CH)(CCO)(H)	H(CC[6a]CC)	106.6740	0.000	1	106.6740	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	107.8772	2.519	5	107.8772	6.345	5	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CS)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CS)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	106.4130	0.000	1	106.4130	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C(CC[6a]CH)(CCN)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C(CC[6a]CH)(CCN)(H)	H(CC[6a]CC)	105.6670	0.000	1	105.6670	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	107.8768	0.663	5	107.8768	0.440	5	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C(CC[6a]CH)(CC[6a]H)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C(CC[6a]CH)(CC[6a]H)(H)	H(CC[6a]CC)	107.6340	0.000	1	107.6340	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	107.1300	0.000	1	107.1300	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CFHS)(CCH)(H)	C(CC[6a]CH)(CC[6a]O)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CFHS)(CCH)(H)	C(CC[6a]CH)(CC[6a]O)(H)	H(CC[6a]CC)	109.2710	0.000	1	109.2710	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CFSS)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CFSS)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	105.7580	0.000	1	105.7580	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CH3)(CCH)(H)	C(CC[6a]CH)(CC[6a]H)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(CCH)(H)	C(CC[6a]CH)(CC[6a]H)(H)	H(CC[6a]CC)	108.6022	0.479	5	108.6022	0.230	5	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CHHN)(CCH)(H)	C(CC[6a]CH)(CCO)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CHHN)(CCH)(H)	C(CC[6a]CH)(CCO)(H)	H(CC[6a]CC)	108.5960	0.884	2	108.5960	0.781	2	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CHHN)(CCH)(H)	C(CC[6a]CH)(CC[6a]C)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CHHN)(CCH)(H)	C(CC[6a]CH)(CC[6a]C)(H)	H(CC[6a]CC)	106.9970	0.000	1	106.9970	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CN[5]HH)(CCH)(H)	C(CC[6a]CH)(CFF)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CN[5]HH)(CCH)(H)	C(CC[6a]CH)(CFF)(H)	H(CC[6a]CC)	107.4670	0.000	1	107.4670	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CN[6]CC)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CN[6]CC)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	107.2180	0.000	1	107.2180	0.000	1	107.3087	1.489	110	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCCH)(CHN)(H)	C(CC[6a]CH)(NOO)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCCH)(CHN)(H)	C(CC[6a]CH)(NOO)(H)	H(CC[6a]CC)	111.8240	0.000	1	111.8240	0.000	1	109.4613	4.187	3	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CHN)(H)	C(CC[6a]CH)(NCO)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]HO)(CHN)(H)	C(CC[6a]CH)(NCO)(H)	H(CC[6a]CC)	108.2800	0.000	2	108.2800	0.000	2	109.4613	4.187	3	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CB[5]HH)(CNO)(H)	C(CC[6a]CH)(NC[6a]H)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CB[5]HH)(CNO)(H)	C(CC[6a]CH)(NC[6a]H)(O)	H(CC[6a]CC)	107.9965	0.165	2	107.9965	0.027	2	108.2452	0.578	74	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	C(CC[6a]CH)(NC[5a]H)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	C(CC[6a]CH)(NC[5a]H)(O)	H(CC[6a]CC)	107.6735	0.012	2	107.6735	0.000	2	108.2452	0.578	74	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	C(CC[6a]CH)(NHH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	C(CC[6a]CH)(NHH)(O)	H(CC[6a]CC)	107.2843	0.208	4	107.2843	0.043	4	108.2452	0.578	74	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	C(CC[6a]CH)(NN[5]H)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	C(CC[6a]CH)(NN[5]H)(O)	H(CC[6a]CC)	107.6690	0.000	1	107.6690	0.000	1	108.2452	0.578	74	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(NCC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(NCC)(O)	H(CC[6a]CC)	108.9245	0.474	2	108.9245	0.225	2	108.2452	0.578	74	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(NCH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(NCH)(O)	H(CC[6a]CC)	108.3690	0.000	2	108.3690	0.000	2	108.2452	0.578	74	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(NC[6a]H)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(NC[6a]H)(O)	H(CC[6a]CC)	107.4935	0.909	2	107.4935	0.826	2	108.2452	0.578	74	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(NHH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(NHH)(O)	H(CC[6a]CC)	107.6540	0.572	7	107.6540	0.327	7	108.2452	0.578	74	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(NN[6a]H)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(NN[6a]H)(O)	H(CC[6a]CC)	108.1170	0.000	1	108.1170	0.000	1	108.2452	0.578	74	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6]CH)(CNO)(H)	C(CC[6a]CH)(NCH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6]CH)(CNO)(H)	C(CC[6a]CH)(NCH)(O)	H(CC[6a]CC)	107.6590	0.000	1	107.6590	0.000	1	108.2452	0.578	74	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CNO)(H)	C(CC[6a]CH)(NCH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CO)(CNO)(H)	C(CC[6a]CH)(NCH)(O)	H(CC[6a]CC)	107.3770	0.115	2	107.3770	0.013	2	108.2452	0.578	74	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CNO)(H)	C(CC[6a]CH)(NCS)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CO)(CNO)(H)	C(CC[6a]CH)(NCS)(O)	H(CC[6a]CC)	108.1080	0.000	1	108.1080	0.000	1	108.2452	0.578	74	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(H)	C(CC[6a]CH)(NCC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(H)	C(CC[6a]CH)(NCC)(O)	H(CC[6a]CC)	108.7400	0.000	1	108.7400	0.000	1	108.2452	0.578	74	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(NCC)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(NCC)(O)	H(CC[6a]CC)	108.1755	0.538	2	108.1755	0.290	2	108.2452	0.578	74	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(NCH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(NCH)(O)	H(CC[6a]CC)	108.7443	0.540	18	108.7443	0.292	18	108.2452	0.578	74	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(NC[6a]C)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(NC[6a]C)(O)	H(CC[6a]CC)	108.8950	0.000	1	108.8950	0.000	1	108.2452	0.578	74	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(NC[6a]H)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(NC[6a]H)(O)	H(CC[6a]CC)	107.6024	0.419	7	107.6024	0.176	7	108.2452	0.578	74	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(NHH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(NHH)(O)	H(CC[6a]CC)	108.9805	1.476	2	108.9805	2.178	2	108.2452	0.578	74	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(NHN)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(NHN)(O)	H(CC[6a]CC)	108.5085	0.369	13	108.5085	0.136	13	108.2452	0.578	74	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(NN[5]H)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(NN[5]H)(O)	H(CC[6a]CC)	110.9890	0.000	1	110.9890	0.000	1	108.2452	0.578	74	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CHHO)(CNO)(H)	C(CC[6a]CH)(NCH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CHHO)(CNO)(H)	C(CC[6a]CH)(NCH)(O)	H(CC[6a]CC)	107.9460	0.000	1	107.9460	0.000	1	108.2452	0.578	74	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(CHHS)(CNO)(H)	C(CC[6a]CH)(NC[6a]S)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CHHS)(CNO)(H)	C(CC[6a]CH)(NC[6a]S)(O)	H(CC[6a]CC)	108.1000	0.000	1	108.1000	0.000	1	108.2452	0.578	74	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C[4]-4:C-3:H-1:	C-4:C[6a]-3:O-1:	C-4:	C(C[6a]C[6a]2)(C[4]C[4]2H)(CC[6a]O)(H)	C(CC[6a]C[4]H)(C[6a]C[6a]2)(O)	H(CC[6a]C[4]C)	C(C[6a]C[6a]2)(C[4]C[4]2H)(CC[6a]O)(H)	C(CC[6a]C[4]H)(C[6a]C[6a]2)(O)	H(CC[6a]C[4]C)	108.3000	0.000	1	108.3000	0.000	1	108.3000	0.000	1	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C[5]-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCH)(H)	C(CC[6a]C[5]H)(CHH)(H)	H(CC[6a]C[5]C)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCH)(H)	C(CC[6a]C[5]H)(CHH)(H)	H(CC[6a]C[5]C)	106.2820	0.226	2	106.2820	0.051	2	106.6011	0.388	7	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C[5]-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCH)(H)	C(CC[6a]C[5]H)(CC[6a]H)(H)	H(CC[6a]C[5]C)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCH)(H)	C(CC[6a]C[5]H)(CC[6a]H)(H)	H(CC[6a]C[5]C)	107.1375	0.449	2	107.1375	0.202	2	106.6011	0.388	7	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C[5]-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(C[5]C[5]2O)(CCH)(H)	C(CC[6a]C[5]H)(CHH)(H)	H(CC[6a]C[5]C)	C(C[6a]C[6a]2)(C[5]C[5]2O)(CCH)(H)	C(CC[6a]C[5]H)(CHH)(H)	H(CC[6a]C[5]C)	106.4563	0.785	3	106.4563	0.617	3	106.6011	0.388	7	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C[6]-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCH)(H)	C(CC[6a]C[6]H)(CC[5]O)(H)	H(CC[6a]C[6]C)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCH)(H)	C(CC[6a]C[6]H)(CC[5]O)(H)	H(CC[6a]C[6]C)	106.4630	0.000	1	106.4630	0.000	1	106.5371	0.201	8	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C[6]-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCH)(H)	C(CC[6a]C[6]H)(CHH)(H)	H(CC[6a]C[6]C)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCH)(H)	C(CC[6a]C[6]H)(CHH)(H)	H(CC[6a]C[6]C)	106.8730	0.513	2	106.8730	0.264	2	106.5371	0.201	8	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C[6]-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(C[6]C[6]2O)(CCH)(H)	C(CC[6a]C[6]H)(CHH)(H)	H(CC[6a]C[6]C)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CCH)(H)	C(CC[6a]C[6]H)(CHH)(H)	H(CC[6a]C[6]C)	106.4823	0.630	3	106.4823	0.397	3	106.5371	0.201	8	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C[6]-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(C[6]C[6]2S)(CCH)(H)	C(CC[6a]C[6]H)(CHH)(H)	H(CC[6a]C[6]C)	C(C[6a]C[6a]2)(C[6]C[6]2S)(CCH)(H)	C(CC[6a]C[6]H)(CHH)(H)	H(CC[6a]C[6]C)	106.4090	0.000	1	106.4090	0.000	1	106.5371	0.201	8	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C[6]-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(C[6]S[6]2C)(CCH)(H)	C(CC[6a]C[6]H)(CHH)(H)	H(CC[6a]C[6]C)	C(C[6a]C[6a]2)(C[6]S[6]2C)(CCH)(H)	C(CC[6a]C[6]H)(CHH)(H)	H(CC[6a]C[6]C)	106.2320	0.000	1	106.2320	0.000	1	106.5371	0.201	8	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C[6]-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CNO)(H)	C(CC[6a]C[6]H)(NC[6a]H)(O)	H(CC[6a]C[6]C)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CNO)(H)	C(CC[6a]C[6]H)(NC[6a]H)(O)	H(CC[6a]C[6]C)	108.3410	0.000	1	108.3410	0.000	1	108.3410	0.000	1	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:C[6]-4:C-3:H-1:	C-4:N[5]-3:O-1:	C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CN[5]O)(H)	C(CC[6a]C[6]H)(N[5]C[5]2)(O)	H(CC[6a]C[6]C)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CN[5]O)(H)	C(CC[6a]C[6]H)(N[5]C[5]2)(O)	H(CC[6a]C[6]C)	109.1253	0.228	3	109.1253	0.052	3	109.1253	0.052	3	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:N-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[5,6a]C[6a])(NCHH)(CCH)(H)	C(CC[6a]HN)(CCC)(H)	H(CC[6a]CN)	C(C[6a]C[5,6a]C[6a])(NCHH)(CCH)(H)	C(CC[6a]HN)(CCC)(H)	H(CC[6a]CN)	109.0310	0.000	1	109.0310	0.000	1	108.5508	0.356	4	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:N-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[5a,6a]C[6a])(NCHH)(CCH)(H)	C(CC[6a]HN)(CCC)(H)	H(CC[6a]CN)	C(C[6a]C[5a,6a]C[6a])(NCHH)(CCH)(H)	C(CC[6a]HN)(CCC)(H)	H(CC[6a]CN)	109.0600	0.000	1	109.0600	0.000	1	108.5508	0.356	4	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:N-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(NH3)(CCH)(H)	C(CC[6a]HN)(CHH)(H)	H(CC[6a]CN)	C(C[6a]C[6a,6a]C[6a])(NH3)(CCH)(H)	C(CC[6a]HN)(CHH)(H)	H(CC[6a]CN)	108.2660	0.000	1	108.2660	0.000	1	108.5508	0.356	4	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:N-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(NCHH)(CCH)(H)	C(CC[6a]HN)(CHH)(H)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NCHH)(CCH)(H)	C(CC[6a]HN)(CHH)(H)	H(CC[6a]CN)	107.8460	0.000	1	107.8460	0.000	1	108.5508	0.356	4	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:N-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(NCHH)(CNO)(H)	C(CC[6a]HN)(NC[6a]H)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NCHH)(CNO)(H)	C(CC[6a]HN)(NC[6a]H)(O)	H(CC[6a]CN)	108.8230	0.000	1	108.8230	0.000	1	108.2632	0.434	6	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:N-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(NCHH)(CNO)(H)	C(CC[6a]HN)(NHH)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NCHH)(CNO)(H)	C(CC[6a]HN)(NHH)(O)	H(CC[6a]CN)	108.2670	0.000	1	108.2670	0.000	1	108.2632	0.434	6	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:N-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(NCuHH)(CNO)(H)	C(CC[6a]HN)(NCuC)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NCuHH)(CNO)(H)	C(CC[6a]HN)(NCuC)(O)	H(CC[6a]CN)	107.8265	0.545	2	107.8265	0.297	2	108.2632	0.434	6	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:N-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6a]C[6a]2)(NH3)(CNO)(H)	C(CC[6a]HN)(NC[4]H)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NH3)(CNO)(H)	C(CC[6a]HN)(NC[4]H)(O)	H(CC[6a]CN)	108.4180	1.063	2	108.4180	1.131	2	108.2632	0.434	6	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:P-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(PC[6a]2O)(CCH)(H)	C(CC[6a]HP)(CCH)(H)	H(CC[6a]CP)	C(C[6a]C[6a]2)(PC[6a]2O)(CCH)(H)	C(CC[6a]HP)(CCH)(H)	H(CC[6a]CP)	108.6280	0.000	1	108.6280	0.000	1	107.3590	3.221	2	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:P-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCH)(H)	C(CC[6a]HP)(CCO)(H)	H(CC[6a]CP)	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCH)(H)	C(CC[6a]HP)(CCO)(H)	H(CC[6a]CP)	106.0900	0.000	1	106.0900	0.000	1	107.3590	3.221	2	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:S-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(SCOO)(CCH)(H)	C(CC[6a]HS)(CHH)(H)	H(CC[6a]CS)	C(C[6a]C[6a]2)(SCOO)(CCH)(H)	C(CC[6a]HS)(CHH)(H)	H(CC[6a]CS)	108.1225	0.634	4	108.1225	0.402	4	108.1306	0.186	8	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:S-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(SC[6a]OO)(CCH)(H)	C(CC[6a]HS)(CC[6a]H)(H)	H(CC[6a]CS)	C(C[6a]C[6a]2)(SC[6a]OO)(CCH)(H)	C(CC[6a]HS)(CC[6a]H)(H)	H(CC[6a]CS)	108.1388	0.180	4	108.1388	0.033	4	108.1306	0.186	8	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:Si-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(SiC3)(CCH)(H)	C(CC[6a]SiH)(CSiO)(H)	H(CC[6a]SiC)	C(C[6a]C[6a]2)(SiC3)(CCH)(H)	C(CC[6a]SiH)(CSiO)(H)	H(CC[6a]SiC)	106.6510	0.000	1	106.6510	0.000	1	107.7140	2.260	2	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	C[6a]-3:Si-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(SiC[6a]CC)(CCH)(H)	C(CC[6a]SiH)(CSiC)(H)	H(CC[6a]SiC)	C(C[6a]C[6a]2)(SiC[6a]CC)(CCH)(H)	C(CC[6a]SiH)(CSiC)(H)	H(CC[6a]SiC)	108.7770	0.000	1	108.7770	0.000	1	107.7140	2.260	2	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	Ga-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(GaC[6a]Ga)(CCHH)(CCH)(H)	C(CGaCH)(CCH)(H)	H(CGaCC)	C(GaC[6a]Ga)(CCHH)(CCH)(H)	C(CGaCH)(CCH)(H)	H(CGaCC)	110.0400	0.000	1	110.0400	0.000	1	110.0400	0.000	1	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(NC[6a]H)(CCHH)(CCH)(H)	C(CCHN)(CHH)(H)	H(CCCN)	C(NC[6a]H)(CCHH)(CCH)(H)	C(CCHN)(CHH)(H)	H(CCCN)	109.0650	0.267	4	109.0650	0.071	4	108.3430	0.658	10	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(NC[6a]H)(CH3)(CCH)(H)	C(CCHN)(CHH)(H)	H(CCCN)	C(NC[6a]H)(CH3)(CCH)(H)	C(CCHN)(CHH)(H)	H(CCCN)	108.0400	0.873	2	108.0400	0.761	2	108.3430	0.658	10	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(NC[6a]H)(CHHO)(CCH)(H)	C(CCHN)(CHH)(H)	H(CCCN)	C(NC[6a]H)(CHHO)(CCH)(H)	C(CCHN)(CHH)(H)	H(CCCN)	107.7725	0.676	4	107.7725	0.458	4	108.3430	0.658	10	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(NC[4a]H)(CCHH)(CNO)(H)	C(CCHN)(NCC)(O)	H(CCCN)	C(NC[4a]H)(CCHH)(CNO)(H)	C(CCHN)(NCC)(O)	H(CCCN)	110.2730	0.000	1	110.2730	0.000	1	108.1201	9.249	9	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(NC[4a]H)(CCHH)(CNO)(H)	C(CCHN)(NHH)(O)	H(CCCN)	C(NC[4a]H)(CCHH)(CNO)(H)	C(CCHN)(NHH)(O)	H(CCCN)	109.0850	0.000	1	109.0850	0.000	1	108.1201	9.249	9	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(NC[6a]H)(CH3)(CNO)(H)	C(CCHN)(NHH)(O)	H(CCCN)	C(NC[6a]H)(CH3)(CNO)(H)	C(CCHN)(NHH)(O)	H(CCCN)	109.9687	0.047	3	109.9687	0.002	3	108.1201	9.249	9	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(NCuC)(CH3)(CNO)(H)	C(CCHN)(NCuC)(O)	H(CCCN)	C(NCuC)(CH3)(CNO)(H)	C(CCHN)(NCuC)(O)	H(CCCN)	107.7620	0.308	3	107.7620	0.095	3	108.1201	9.249	9	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(NTcC)(CH3)(CNO)(H)	C(CCHN)(NTcN)(O)	H(CCCN)	C(NTcC)(CH3)(CNO)(H)	C(CCHN)(NTcN)(O)	H(CCCN)	100.5310	0.000	1	100.5310	0.000	1	108.1201	9.249	9	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5,6a]C[5])(CHHO)(CCH)(H)	C(CN[5]CH)(CHH)(H)	H(CN[5]CC)	C(N[5]C[5,6a]C[5])(CHHO)(CCH)(H)	C(CN[5]CH)(CHH)(H)	H(CN[5]CC)	106.3500	0.484	2	106.3500	0.234	2	106.4741	2.305	16	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5,6a]C[5])(CN[5]HH)(CCH)(H)	C(CN[5]CH)(CHH)(H)	H(CN[5]CC)	C(N[5]C[5,6a]C[5])(CN[5]HH)(CCH)(H)	C(CN[5]CH)(CHH)(H)	H(CN[5]CC)	106.4255	0.207	6	106.4255	0.043	6	106.4741	2.305	16	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5]2)(CCHH)(CCH)(H)	C(CN[5]CH)(CCH)(H)	H(CN[5]CC)	C(N[5]C[5]2)(CCHH)(CCH)(H)	C(CN[5]CH)(CCH)(H)	H(CN[5]CC)	104.4955	4.665	2	104.4955	21.760	2	106.4741	2.305	16	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5]2)(CCHO)(CCH)(H)	C(CN[5]CH)(CHH)(H)	H(CN[5]CC)	C(N[5]C[5]2)(CCHO)(CCH)(H)	C(CN[5]CH)(CHH)(H)	H(CN[5]CC)	107.0822	0.504	4	107.0822	0.254	4	106.4741	2.305	16	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5]2)(CHHO)(CCH)(H)	C(CN[5]CH)(CHH)(H)	H(CN[5]CC)	C(N[5]C[5]2)(CHHO)(CCH)(H)	C(CN[5]CH)(CHH)(H)	H(CN[5]CC)	107.2590	0.000	1	107.2590	0.000	1	106.4741	2.305	16	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5]2)(CSiCH)(CCH)(H)	C(CN[5]CH)(CHS)(H)	H(CN[5]CC)	C(N[5]C[5]2)(CSiCH)(CCH)(H)	C(CN[5]CH)(CHS)(H)	H(CN[5]CC)	107.7530	0.000	1	107.7530	0.000	1	106.4741	2.305	16	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5,6a]C[5])(CCCH)(CNO)(H)	C(CN[5]CH)(NC[6a]H)(O)	H(CN[5]CC)	C(N[5]C[5,6a]C[5])(CCCH)(CNO)(H)	C(CN[5]CH)(NC[6a]H)(O)	H(CN[5]CC)	107.4390	0.000	1	107.4390	0.000	1	106.9898	2.218	53	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5]2)(CCCH)(CNO)(H)	C(CN[5]CH)(NCH)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CCCH)(CNO)(H)	C(CN[5]CH)(NCH)(O)	H(CN[5]CC)	105.8360	1.141	2	105.8360	1.302	2	106.9898	2.218	53	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5]2)(CCCH)(CNO)(H)	C(CN[5]CH)(NC[6a]H)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CCCH)(CNO)(H)	C(CN[5]CH)(NC[6a]H)(O)	H(CN[5]CC)	106.3280	0.578	2	106.3280	0.335	2	106.9898	2.218	53	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5]2)(CCHH)(CNO)(H)	C(CN[5]CH)(NC[6a]H)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CCHH)(CNO)(H)	C(CN[5]CH)(NC[6a]H)(O)	H(CN[5]CC)	107.3020	0.000	1	107.3020	0.000	1	106.9898	2.218	53	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5]2)(CCHH)(CNO)(H)	C(CN[5]CH)(NHH)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CCHH)(CNO)(H)	C(CN[5]CH)(NHH)(O)	H(CN[5]CC)	106.9490	0.999	25	106.9490	0.999	25	106.9898	2.218	53	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5]2)(CCHN)(CNO)(H)	C(CN[5]CH)(NCH)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CCHN)(CNO)(H)	C(CN[5]CH)(NCH)(O)	H(CN[5]CC)	106.6853	0.889	3	106.6853	0.790	3	106.9898	2.218	53	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5]2)(CCHO)(CNO)(H)	C(CN[5]CH)(NC[6a]H)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CCHO)(CNO)(H)	C(CN[5]CH)(NC[6a]H)(O)	H(CN[5]CC)	107.4235	0.818	2	107.4235	0.669	2	106.9898	2.218	53	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5]2)(CC[6a]CH)(CNO)(H)	C(CN[5]CH)(NC[6a]H)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CC[6a]CH)(CNO)(H)	C(CN[5]CH)(NC[6a]H)(O)	H(CN[5]CC)	107.1560	1.149	6	107.1560	1.321	6	106.9898	2.218	53	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5]2)(CC[6a]FH)(CNO)(H)	C(CN[5]CH)(NCH)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CC[6a]FH)(CNO)(H)	C(CN[5]CH)(NCH)(O)	H(CN[5]CC)	106.3590	0.136	2	106.3590	0.018	2	106.9898	2.218	53	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5]2)(CC[6a]HH)(CNO)(H)	C(CN[5]CH)(NCC)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CC[6a]HH)(CNO)(H)	C(CN[5]CH)(NCC)(O)	H(CN[5]CC)	109.0280	0.000	1	109.0280	0.000	1	106.9898	2.218	53	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5]2)(CC[6a]HO)(CNO)(H)	C(CN[5]CH)(NCH)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CC[6a]HO)(CNO)(H)	C(CN[5]CH)(NCH)(O)	H(CN[5]CC)	108.0200	0.000	1	108.0200	0.000	1	106.9898	2.218	53	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5]2)(CH3)(CNO)(H)	C(CN[5]CH)(NCC)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CH3)(CNO)(H)	C(CN[5]CH)(NCC)(O)	H(CN[5]CC)	108.0280	0.000	1	108.0280	0.000	1	106.9898	2.218	53	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5]2)(CH3)(CNO)(H)	C(CN[5]CH)(NCH)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CH3)(CNO)(H)	C(CN[5]CH)(NCH)(O)	H(CN[5]CC)	109.0550	6.347	2	109.0550	40.284	2	106.9898	2.218	53	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5]2)(CHHN)(CNO)(H)	C(CN[5]CH)(NCH)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CHHN)(CNO)(H)	C(CN[5]CH)(NCH)(O)	H(CN[5]CC)	102.6340	0.000	1	102.6340	0.000	1	106.9898	2.218	53	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5]2)(CHHS)(CNO)(H)	C(CN[5]CH)(NC[6a]H)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CHHS)(CNO)(H)	C(CN[5]CH)(NC[6a]H)(O)	H(CN[5]CC)	107.9960	0.000	1	107.9960	0.000	1	106.9898	2.218	53	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5]C[5]2)(CPdHH)(CNO)(H)	C(CN[5]CH)(NPdC)(O)	H(CN[5]CC)	C(N[5]C[5]2)(CPdHH)(CNO)(H)	C(CN[5]CH)(NPdC)(O)	H(CN[5]CC)	106.6455	0.204	2	106.6455	0.042	2	106.9898	2.218	53	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5a]C[5a]2)(CCHH)(CNO)(H)	C(CN[5a]CH)(NC[6a]H)(O)	H(CN[5a]CC)	C(N[5a]C[5a]2)(CCHH)(CNO)(H)	C(CN[5a]CH)(NC[6a]H)(O)	H(CN[5a]CC)	107.0550	0.000	1	107.0550	0.000	1	108.2075	0.792	12	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5a]C[5a]2)(CC[6a]HH)(CNO)(H)	C(CN[5a]CH)(NCH)(O)	H(CN[5a]CC)	C(N[5a]C[5a]2)(CC[6a]HH)(CNO)(H)	C(CN[5a]CH)(NCH)(O)	H(CN[5a]CC)	106.8850	0.407	2	106.8850	0.166	2	108.2075	0.792	12	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5a]C[5a]N[5a])(CC[5a]HH)(CNO)(H)	C(CN[5a]CH)(NCH)(O)	H(CN[5a]CC)	C(N[5a]C[5a]N[5a])(CC[5a]HH)(CNO)(H)	C(CN[5a]CH)(NCH)(O)	H(CN[5a]CC)	108.2400	0.747	2	108.2400	0.558	2	108.2075	0.792	12	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5a]C[5a]N[5a])(CC[6a]HH)(CNO)(H)	C(CN[5a]CH)(NCH)(O)	H(CN[5a]CC)	C(N[5a]C[5a]N[5a])(CC[6a]HH)(CNO)(H)	C(CN[5a]CH)(NCH)(O)	H(CN[5a]CC)	108.9060	0.000	1	108.9060	0.000	1	108.2075	0.792	12	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[5a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[5a]C[5a]N[5a])(CH3)(CNO)(H)	C(CN[5a]CH)(NC[6a]H)(O)	H(CN[5a]CC)	C(N[5a]C[5a]N[5a])(CH3)(CNO)(H)	C(CN[5a]CH)(NC[6a]H)(O)	H(CN[5a]CC)	108.7132	0.477	6	108.7132	0.228	6	108.2075	0.792	12	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[6,6]-3:C-4:C-3:H-1:	C-4:C-3:I-1:	C-4:	C(N[6,6]C[6,6]2)(CH3)(CCI)(H)	C(CN[6,6]CH)(CHH)(I)	H(CN[6,6]CC)	C(N[6,6]C[6,6]2)(CH3)(CCI)(H)	C(CN[6,6]CH)(CHH)(I)	H(CN[6,6]CC)	108.0300	0.000	1	108.0300	0.000	1	108.0300	0.000	1	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[6]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[6]C[6]2)(CC[6a]HH)(CNO)(H)	C(CN[6]CH)(NCH)(O)	H(CN[6]CC)	C(N[6]C[6]2)(CC[6a]HH)(CNO)(H)	C(CN[6]CH)(NCH)(O)	H(CN[6]CC)	107.6520	0.132	4	107.6520	0.017	4	107.6855	0.509	6	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[6]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[6]C[6]2)(CH3)(CNO)(H)	C(CN[6]CH)(NCH)(O)	H(CN[6]CC)	C(N[6]C[6]2)(CH3)(CNO)(H)	C(CN[6]CH)(NCH)(O)	H(CN[6]CC)	106.6390	0.000	1	106.6390	0.000	1	107.6855	0.509	6	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[6]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(N[6]C[6]N[6])(CC[6a]HH)(CNO)(H)	C(CN[6]CH)(NCH)(O)	H(CN[6]CC)	C(N[6]C[6]N[6])(CC[6a]HH)(CNO)(H)	C(CN[6]CH)(NCH)(O)	H(CN[6]CC)	108.8660	0.000	1	108.8660	0.000	1	107.6855	0.509	6	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	N[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(N[6a]C[6a]2)(CHHO)(CCH)(H)	C(CN[6a]CH)(CHH)(H)	H(CN[6a]CC)	C(N[6a]C[6a]2)(CHHO)(CCH)(H)	C(CN[6a]CH)(CHH)(H)	H(CN[6a]CC)	107.2790	0.000	1	107.2790	0.000	1	107.2790	0.000	1	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:1:	4:	S-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(SC[6a]O)(CH3)(CNO)(H)	C(CCHS)(NCO)(O)	H(CCCS)	C(SC[6a]O)(CH3)(CNO)(H)	C(CCHS)(NCO)(O)	H(CCCS)	107.4640	0.000	1	107.4640	0.000	1	107.4640	0.000	1	107.6901	1.947	389	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:2:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:N-2:	C-4:	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	C(CC[6a]CH)(COO)(NN)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	C(CC[6a]CH)(COO)(NN)	H(CC[6a]CC)	107.1880	0.000	1	107.1880	0.000	1	107.1880	0.000	1	106.5933	4.665	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:2:	4:	C[6a]-3:P-4:C-3:H-1:	C-4:C-3:C-2:	C-4:	C(C[6a]C[6a]2)(PC3)(CCC)(H)	C(CC[6a]HP)(CC[6a]O)(CN)	H(CC[6a]CP)	C(C[6a]C[6a]2)(PC3)(CCC)(H)	C(CC[6a]HP)(CC[6a]O)(CN)	H(CC[6a]CP)	104.7100	0.342	2	104.7100	0.117	2	104.7100	0.117	2	106.5933	4.665	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:2:	4:	N-3:C-4:C-3:H-1:	C-4:C-3:N-2:	C-4:	C(NC[6a]C)(CCHH)(CCN)(H)	C(CCHN)(COO)(NN)	H(CCCN)	C(NC[6a]C)(CCHH)(CCN)(H)	C(CCHN)(COO)(NN)	H(CCCN)	105.6010	0.000	1	105.6010	0.000	1	105.6010	0.000	1	106.5933	4.665	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:2:	4:	O-3:C-4:C-3:H-1:	C-4:N-3:O-2:	C-4:	C(OMnH)(CH3)(CNO)(H)	C(CCHO)(NHH)(OMn)	H(CCCO)	C(OMnH)(CH3)(CNO)(H)	C(CCHO)(NHH)(OMn)	H(CCCO)	107.1070	3.012	2	107.1070	9.074	2	107.9813	6.830	3	106.5933	4.665	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:2:	4:	O-3:C-4:C-3:H-1:	C-4:N-3:O-2:	C-4:	C(OZnH)(CH3)(CNO)(H)	C(CCHO)(NHH)(OZn)	H(CCCO)	C(OZnH)(CH3)(CNO)(H)	C(CCHO)(NHH)(OZn)	H(CCCO)	109.7300	0.000	1	109.7300	0.000	1	107.9813	6.830	3	106.5933	4.665	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[5a]-3:C-4:C-3:H-1:	C-4:C-3:N-3:	C-4:	C(C[5a]C[5a]O[5a])(CHHN)(CCN)(H)	C(CC[5a]CH)(CC[5a]H)(NOO)	H(CC[5a]CC)	C(C[5a]C[5a]O[5a])(CHHN)(CCN)(H)	C(CC[5a]CH)(CC[5a]H)(NOO)	H(CC[5a]CC)	106.0155	1.018	2	106.0155	1.035	2	106.0155	1.035	2	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6]-3:N-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6]C[6]N[6])(NC[6a]MoH)(CCC)(H)	C(CC[6]HN)(CCO)2	H(CC[6]CN)	C(C[6]C[6]N[6])(NC[6a]MoH)(CCC)(H)	C(CC[6]HN)(CCO)2	H(CC[6]CN)	108.8323	0.130	3	108.8323	0.017	3	108.8167	0.012	4	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6]-3:N-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6]C[6]N[6])(NMoCH)(CCC)(H)	C(CC[6]HN)(CCO)2	H(CC[6]CN)	C(C[6]C[6]N[6])(NMoCH)(CCC)(H)	C(CC[6]HN)(CCO)2	H(CC[6]CN)	108.7700	0.000	1	108.7700	0.000	1	108.8167	0.012	4	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6]-3:P-4:C-3:H-1:	C-4:C-3:N-3:	C-4:	C(C[6]C[6]N[6])(PMnCC)(CCN)(H)	C(CC[6]HP)(CC[6a]H)(NMnH)	H(CC[6]CP)	C(C[6]C[6]N[6])(PMnCC)(CCN)(H)	C(CC[6]HP)(CC[6a]H)(NMnH)	H(CC[6]CP)	113.2240	0.000	1	113.2240	0.000	1	113.0730	0.046	2	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6]-3:P-4:C-3:H-1:	C-4:C-3:N-3:	C-4:	C(C[6]C[6]N[6])(PReCC)(CCN)(H)	C(CC[6]HP)(CC[6a]H)(NReH)	H(CC[6]CP)	C(C[6]C[6]N[6])(PReCC)(CCN)(H)	C(CC[6]HP)(CC[6a]H)(NReH)	H(CC[6]CP)	112.9220	0.000	1	112.9220	0.000	1	113.0730	0.046	2	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(CCC)(H)	C(CC[6a]CH)(CHH)(COO)	H(CC[6a]CC)	C(C[6a]C[6a,6a]C[6a])(CCHH)(CCC)(H)	C(CC[6a]CH)(CHH)(COO)	H(CC[6a]CC)	107.1870	0.000	1	107.1870	0.000	1	106.7162	0.894	19	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a,6a]C[6a])(CCHN)(CCC)(H)	C(CC[6a]CH)(CHH)(COO)	H(CC[6a]CC)	C(C[6a]C[6a,6a]C[6a])(CCHN)(CCC)(H)	C(CC[6a]CH)(CHH)(COO)	H(CC[6a]CC)	106.0350	0.000	1	106.0350	0.000	1	106.7162	0.894	19	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CC3)(CCC)(H)	C(CC[6a]CH)(CCO)(CHN)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC3)(CCC)(H)	C(CC[6a]CH)(CCO)(CHN)	H(CC[6a]CC)	104.6830	0.000	1	104.6830	0.000	1	106.7162	0.894	19	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CC[6a]CH)(CCH)(COO)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CC[6a]CH)(CCH)(COO)	H(CC[6a]CC)	105.2510	0.000	1	105.2510	0.000	1	106.7162	0.894	19	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CC[6a]CH)(CHH)(COO)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CC[6a]CH)(CHH)(COO)	H(CC[6a]CC)	107.2985	0.078	2	107.2985	0.006	2	106.7162	0.894	19	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CC[6a]CH)(CCH)(CHO)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CC[6a]CH)(CCH)(CHO)	H(CC[6a]CC)	106.7300	0.000	1	106.7300	0.000	1	106.7162	0.894	19	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CC[6a]CH)(CHH)(COO)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CC[6a]CH)(CHH)(COO)	H(CC[6a]CC)	107.8700	0.000	1	107.8700	0.000	1	106.7162	0.894	19	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CC[5a]CH)(CCC)(H)	C(CC[6a]CH)(CHH)(COO)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[5a]CH)(CCC)(H)	C(CC[6a]CH)(CHH)(COO)	H(CC[6a]CC)	107.4620	0.000	1	107.4620	0.000	1	106.7162	0.894	19	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6]CH)(CCC)(H)	C(CC[6a]CH)(CHH)(COO)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6]CH)(CCC)(H)	C(CC[6a]CH)(CHH)(COO)	H(CC[6a]CC)	107.5620	0.000	1	107.5620	0.000	1	106.7162	0.894	19	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C(CC[6a]CH)(CC[6a]H)(CCC)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C(CC[6a]CH)(CC[6a]H)(CCC)	H(CC[6a]CC)	106.5345	0.179	2	106.5345	0.032	2	106.7162	0.894	19	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C(CC[6a]CH)(CC[6a]H)(COO)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C(CC[6a]CH)(CC[6a]H)(COO)	H(CC[6a]CC)	107.4570	0.000	1	107.4570	0.000	1	106.7162	0.894	19	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C(CC[6a]CH)(CHH)(COO)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C(CC[6a]CH)(CHH)(COO)	H(CC[6a]CC)	107.4460	0.000	1	107.4460	0.000	1	106.7162	0.894	19	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CH3)(CCC)(H)	C(CC[6a]CH)(CCO)(CSS)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(CCC)(H)	C(CC[6a]CH)(CCO)(CSS)	H(CC[6a]CC)	107.0600	0.000	1	107.0600	0.000	1	106.7162	0.894	19	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CH3)(CCC)(H)	C(CC[6a]CH)(CC[6a]H)(COO)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(CCC)(H)	C(CC[6a]CH)(CC[6a]H)(COO)	H(CC[6a]CC)	106.0830	0.000	1	106.0830	0.000	1	106.7162	0.894	19	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CHSS)(CCC)(H)	C(CC[6a]CH)(CHH)(COO)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CHSS)(CCC)(H)	C(CC[6a]CH)(CHH)(COO)	H(CC[6a]CC)	104.8500	0.000	1	104.8500	0.000	1	106.7162	0.894	19	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(CCC)(H)	C(CC[6a]CH)(CHH)(COO)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CN[5a]HH)(CCC)(H)	C(CC[6a]CH)(CHH)(COO)	H(CC[6a]CC)	107.5310	0.000	1	107.5310	0.000	1	106.7162	0.894	19	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CSeHH)(CCC)(H)	C(CC[6a]CH)(CC[6a]O)(CSS)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CSeHH)(CCC)(H)	C(CC[6a]CH)(CC[6a]O)(CSS)	H(CC[6a]CC)	106.7350	0.000	1	106.7350	0.000	1	106.7162	0.894	19	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:N-3:	C-4:	C(C[6a]C[6a]2)(CCCH)(CCN)(H)	C(CC[6a]CH)(CCH)(NOO)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCCH)(CCN)(H)	C(CC[6a]CH)(CCH)(NOO)	H(CC[6a]CC)	105.5520	0.000	1	105.5520	0.000	1	105.5420	2.232	3	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:N-3:	C-4:	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	C(CC[6a]CH)(CNN)(NOO)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	C(CC[6a]CH)(CNN)(NOO)	H(CC[6a]CC)	104.0430	0.000	1	104.0430	0.000	1	105.5420	2.232	3	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:N-3:	C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCN)(H)	C(CC[6a]CH)(CHH)(NOO)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CH)(CCN)(H)	C(CC[6a]CH)(CHH)(NOO)	H(CC[6a]CC)	107.0310	0.000	1	107.0310	0.000	1	105.5420	2.232	3	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:C[5]-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCC)(H)	C(CC[6a]C[5]H)(CHH)(COO)	H(CC[6a]C[5]C)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCC)(H)	C(CC[6a]C[5]H)(CHH)(COO)	H(CC[6a]C[5]C)	105.8010	0.000	1	105.8010	0.000	1	105.8010	0.000	1	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:P-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a,6a]C[6a])(PC[6a]2Pd)(CCC)(H)	C(CC[6a]HP)(COO)2	H(CC[6a]CP)	C(C[6a]C[6a,6a]C[6a])(PC[6a]2Pd)(CCC)(H)	C(CC[6a]HP)(COO)2	H(CC[6a]CP)	105.4790	0.000	1	105.4790	0.000	1	105.5281	1.021	7	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:P-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(PC3)(CCC)(H)	C(CC[6a]HP)(CC[6a]O)(COO)	H(CC[6a]CP)	C(C[6a]C[6a]2)(PC3)(CCC)(H)	C(CC[6a]HP)(CC[6a]O)(COO)	H(CC[6a]CP)	104.8540	0.368	2	104.8540	0.135	2	105.5281	1.021	7	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:P-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(PC3)(CCC)(H)	C(CC[6a]HP)(CC[6a]O)2	H(CC[6a]CP)	C(C[6a]C[6a]2)(PC3)(CCC)(H)	C(CC[6a]HP)(CC[6a]O)2	H(CC[6a]CP)	104.0810	0.000	1	104.0810	0.000	1	105.5281	1.021	7	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:P-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(PC[6a]2O)(CCC)(H)	C(CC[6a]HP)(CHH)(COO)	H(CC[6a]CP)	C(C[6a]C[6a]2)(PC[6a]2O)(CCC)(H)	C(CC[6a]HP)(CHH)(COO)	H(CC[6a]CP)	106.8610	0.000	1	106.8610	0.000	1	105.5281	1.021	7	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:P-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(PC[6a]CC)(CCC)(H)	C(CC[6a]HP)(CC[6a]O)(COO)	H(CC[6a]CP)	C(C[6a]C[6a]2)(PC[6a]CC)(CCC)(H)	C(CC[6a]HP)(CC[6a]O)(COO)	H(CC[6a]CP)	106.2840	0.255	2	106.2840	0.065	2	105.5281	1.021	7	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:P-4:C-3:H-1:	C-4:C-3:N-3:	C-4:	C(C[6a]C[6a]2)(PC3)(CCN)(H)	C(CC[6a]HP)(CC[6a]O)(NOO)	H(CC[6a]CP)	C(C[6a]C[6a]2)(PC3)(CCN)(H)	C(CC[6a]HP)(CC[6a]O)(NOO)	H(CC[6a]CP)	103.5160	0.000	1	103.5160	0.000	1	103.5160	0.000	1	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	C[6a]-3:S-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(SCOO)(CCC)(H)	C(CC[6a]HS)(CHH)(COO)	H(CC[6a]CS)	C(C[6a]C[6a]2)(SCOO)(CCC)(H)	C(CC[6a]HS)(CHH)(COO)	H(CC[6a]CS)	106.0400	0.000	1	106.0400	0.000	1	106.0400	0.000	1	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	N[5a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C(CN[5a]CH)(CCH)(CCO)	H(CN[5a]CC)	C(N[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C(CN[5a]CH)(CCH)(CCO)	H(CN[5a]CC)	107.3770	0.417	2	107.3770	0.174	2	107.3711	0.251	7	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	N[5a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(N[5a]C[5a]2)(CCCH)(CCC)(H)	C(CN[5a]CH)(CC[6a]H)(COO)	H(CN[5a]CC)	C(N[5a]C[5a]2)(CCCH)(CCC)(H)	C(CN[5a]CH)(CC[6a]H)(COO)	H(CN[5a]CC)	107.8195	0.023	2	107.8195	0.001	2	107.3711	0.251	7	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	N[5a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(N[5a]C[5a]2)(CCHH)(CCC)(H)	C(CN[5a]CH)(CC[6a]H)(CC[6a]O)	H(CN[5a]CC)	C(N[5a]C[5a]2)(CCHH)(CCC)(H)	C(CN[5a]CH)(CC[6a]H)(CC[6a]O)	H(CN[5a]CC)	106.4830	0.000	1	106.4830	0.000	1	107.3711	0.251	7	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:3:	4:	N[5a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(N[5a]C[5a]2)(CCHH)(CCC)(H)	C(CN[5a]CH)(CC[6a]H)(COO)	H(CN[5a]CC)	C(N[5a]C[5a]2)(CCHH)(CCC)(H)	C(CN[5a]CH)(CC[6a]H)(COO)	H(CN[5a]CC)	107.3610	0.375	2	107.3610	0.140	2	107.3711	0.251	7	106.8794	3.393	47	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:4:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-4:	C-4:	C(C[6a]C[6a]2)(CCCH)(CCC)(H)	C(CC[6a]CH)(CC[5]H)(CH3)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCCH)(CCC)(H)	C(CC[6a]CH)(CC[5]H)(CH3)	H(CC[6a]CC)	105.5510	0.000	1	105.5510	0.000	1	105.5510	0.000	1	110.4177	33.105	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:4:	4:	N-3:C-4:C-3:H-1:	C-4:N-3:C-4:	C-4:	C(NNiC)(CH3)(CCN)(H)	C(CCHN)(NNiN)(CH3)	H(CCCN)	C(NNiC)(CH3)(CCN)(H)	C(CCHN)(NNiN)(CH3)	H(CCCN)	108.6810	0.194	2	108.6810	0.038	2	112.0400	33.867	3	110.4177	33.105	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:3:4:	4:	N-3:C-4:C-3:H-1:	C-4:N-3:C-4:	C-4:	C(NTcC)(CH3)(CCN)(H)	C(CCHN)(NTcO)(CH3)	H(CCCN)	C(NTcC)(CH3)(CCN)(H)	C(CCHN)(NTcO)(CH3)	H(CCCN)	118.7580	0.000	1	118.7580	0.000	1	112.0400	33.867	3	110.4177	33.105	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:1:	4:	C-3:C-4:C-3:H-1:	C-4:C-4:H-1:	C-4:	C(CC[5,6,6]O)(CH3)(CCH)(H)	C(CCCH)(CH3)(H)	H(CC3)	C(CC[5,6,6]O)(CH3)(CCH)(H)	C(CCCH)(CH3)(H)	H(CC3)	108.6510	0.000	1	108.6510	0.000	1	108.6510	0.000	1	108.4757	1.846	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:1:	4:	C-3:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5]H)(CH3)(CCO)(H)	C(CCCH)(CC3)(O)	H(CC3)	C(CC[5]H)(CH3)(CCO)(H)	C(CCCH)(CC3)(O)	H(CC3)	109.2555	1.269	2	109.2555	1.611	2	109.2242	0.366	6	108.4757	1.846	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:1:	4:	C-3:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5]H)(CH3)(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	C(CC[5]H)(CH3)(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	109.0960	0.000	1	109.0960	0.000	1	109.2242	0.366	6	108.4757	1.846	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:1:	4:	C-3:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5]H)(CH3)(CCO)(H)	C(CC[3]HH)(CCCH)(O)	H(CC3)	C(CC[5]H)(CH3)(CCO)(H)	C(CC[3]HH)(CCCH)(O)	H(CC3)	109.0540	0.000	1	109.0540	0.000	1	109.2242	0.366	6	108.4757	1.846	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:1:	4:	C-3:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]O)(CCHH)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CC[6a]O)(CCHH)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	109.6110	0.000	1	109.6110	0.000	1	109.2242	0.366	6	108.4757	1.846	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:1:	4:	C-3:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CN[5]O)(CH3)(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	C(CN[5]O)(CH3)(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	109.0730	0.000	1	109.0730	0.000	1	109.2242	0.366	6	108.4757	1.846	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:1:	4:	C-3:C-4:C-3:H-1:	C[5,6,6]-4:C-4:O-1:	C-4:	C(CC[5,6,6]O)(CH3)(CCH)(H)	C(C[5,6,6]C[5,5,3x6]C[5,6]C[6])(CCCH)(O)	H(CC3)	C(CC[5,6,6]O)(CH3)(CCH)(H)	C(C[5,6,6]C[5,5,3x6]C[5,6]C[6])(CCCH)(O)	H(CC3)	108.7070	0.000	1	108.7070	0.000	1	108.7070	0.000	1	108.4757	1.846	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:1:	4:	C-3:C-4:C-3:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CH3)(CCH)(H)	C(C[5]C[5]2H)(CCCH)(O)	H(CC3)	C(CC[5]O)(CH3)(CCH)(H)	C(C[5]C[5]2H)(CCCH)(O)	H(CC3)	109.5000	0.000	1	109.5000	0.000	1	109.0597	1.177	13	108.4757	1.846	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:1:	4:	C-3:C-4:C-3:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CH3)(CCH)(H)	C(C[5]C[5]2O)(CCCH)(O)	H(CC3)	C(CC[5]O)(CH3)(CCH)(H)	C(C[5]C[5]2O)(CCCH)(O)	H(CC3)	109.0230	1.124	12	109.0230	1.264	12	109.0597	1.177	13	108.4757	1.846	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:1:	4:	C-3:C-4:C-3:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(CH3)(COO)(H)	C(C[6]C[5a,6]N[6]C)(CCCH)(O)	H(CC3)	C(CC[6]O)(CH3)(COO)(H)	C(C[6]C[5a,6]N[6]C)(CCCH)(O)	H(CC3)	109.5670	0.000	1	109.5670	0.000	1	109.5670	0.000	1	108.4757	1.846	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:1:	4:	C-3:C-4:N-3:H-1:	C[6]-4:C-4:H-1:	C-4:	C(CC[6]H)(CHHO)(NCC)(H)	C(C[6]C[6]2H)(CCHN)(H)	H(CCCN)	C(CC[6]H)(CHHO)(NCC)(H)	C(C[6]C[6]2H)(CCHN)(H)	H(CCCN)	107.5580	0.000	2	107.5580	0.000	2	107.5580	0.000	2	108.4757	1.846	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CH3)(H)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CH3)(H)	H(CC[6a]CC)	105.0790	0.000	1	105.0790	0.000	1	105.0790	0.000	1	108.4757	1.846	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CCCO)(CCO)(H)	C(CC[6a]CH)(CH3)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCCO)(CCO)(H)	C(CC[6a]CH)(CH3)(O)	H(CC[6a]CC)	106.4650	0.000	1	106.4650	0.000	1	107.7430	0.376	8	108.4757	1.846	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	C(CC[6a]CH)(CCHH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	C(CC[6a]CH)(CCHH)(O)	H(CC[6a]CC)	108.3420	0.000	1	108.3420	0.000	1	107.7430	0.376	8	108.4757	1.846	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	C(CC[6a]CH)(CH3)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	C(CC[6a]CH)(CH3)(O)	H(CC[6a]CC)	107.7280	0.000	1	107.7280	0.000	1	107.7430	0.376	8	108.4757	1.846	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	C(CC[6a]CH)(CH3)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	C(CC[6a]CH)(CH3)(O)	H(CC[6a]CC)	107.8100	0.000	1	107.8100	0.000	1	107.7430	0.376	8	108.4757	1.846	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	C(CC[6a]CH)2(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	C(CC[6a]CH)2(O)	H(CC[6a]CC)	108.1625	0.071	2	108.1625	0.005	2	107.7430	0.376	8	108.4757	1.846	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:1:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[6a]O[6a])(CH3)(CCO)(H)	C(CC[6a]CH)(CCCH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]O[6a])(CH3)(CCO)(H)	C(CC[6a]CH)(CCCH)(O)	H(CC[6a]CC)	107.6370	0.503	2	107.6370	0.253	2	107.7430	0.376	8	108.4757	1.846	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:1:	4:	C[6a]-3:C-4:C-3:H-1:	C[3]-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CC[3]O)(H)	C(C[3]C[3]2H)(CC[6a]CH)(O)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[3]O)(H)	C(C[3]C[3]2H)(CC[6a]CH)(O)	H(CC[6a]CC)	107.9360	0.016	2	107.9360	0.000	2	107.9360	0.000	2	108.4757	1.846	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:1:	4:	C[6a]-3:N-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(NCHH)(CCO)(H)	C(CC[6a]HN)(CH3)(O)	H(CC[6a]CN)	C(C[6a]C[6a]2)(NCHH)(CCO)(H)	C(CC[6a]HN)(CH3)(O)	H(CC[6a]CN)	108.4120	0.000	1	108.4120	0.000	1	108.4120	0.000	1	108.4757	1.846	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:1:	4:	C[6a]-3:P-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[6a]C[6,6a]C[6a])(PO3)(CCO)(H)	C(CC[6a]HP)(CH3)(O)	H(CC[6a]CP)	C(C[6a]C[6,6a]C[6a])(PO3)(CCO)(H)	C(CC[6a]HP)(CH3)(O)	H(CC[6a]CP)	106.0700	0.000	1	106.0700	0.000	1	106.0700	0.000	1	108.4757	1.846	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:1:	4:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:H-1:	C-4:	C(N[5]C[5]2)(CH3)(CCH)(H)	C(CN[5]CH)(CH3)(H)	H(CN[5]CC)	C(N[5]C[5]2)(CH3)(CCH)(H)	C(CN[5]CH)(CH3)(H)	H(CN[5]CC)	105.2670	0.000	1	105.2670	0.000	1	105.2670	0.000	1	108.4757	1.846	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:1:	4:	N[5a]-3:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(N[5a]C[5a]N[5a])(CC[6a]HH)(CCO)(H)	C(CN[5a]CH)(CC3)(O)	H(CN[5a]CC)	C(N[5a]C[5a]N[5a])(CC[6a]HH)(CCO)(H)	C(CN[5a]CH)(CC3)(O)	H(CN[5a]CC)	109.8890	0.000	1	109.8890	0.000	1	109.8890	0.000	1	108.4757	1.846	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:1:	4:	S-3:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(SC[6a]O)(CCCH)(CCO)(H)	C(CCCH)(CCHS)(O)	H(CCCS)	C(SC[6a]O)(CCCH)(CCO)(H)	C(CCCH)(CCHS)(O)	H(CCCS)	111.3350	0.000	1	111.3350	0.000	1	111.3350	0.000	1	108.4757	1.846	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:2:	4:	C[6]-3:P-4:C-3:H-1:	C-4:C-4:N-2:	C-4:	C(C[6]C[6]N[6])(PReCC)(CCN)(H)	C(CC[6]HP)(CC3)(NRe)	H(CC[6]CP)	C(C[6]C[6]N[6])(PReCC)(CCN)(H)	C(CC[6]HP)(CC3)(NRe)	H(CC[6]CP)	114.1750	0.000	1	114.1750	0.000	1	114.1750	0.000	1	109.9893	13.148	3	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:2:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:N-2:	C-4:	C(C[6a]C[6a]2)(CC[5]HH)(CCN)(H)	C(CC[6a]CH)(CHHO)(NO)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[5]HH)(CCN)(H)	C(CC[6a]CH)(CHHO)(NO)	H(CC[6a]CC)	107.8965	0.127	2	107.8965	0.016	2	107.8965	0.016	2	109.9893	13.148	3	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:3:	4:	C[5a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C(CC[5a]CH)(CF3)(CCC)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C(CC[5a]CH)(CF3)(CCC)	H(CC[5a]CC)	106.3420	0.000	1	106.3420	0.000	1	106.3420	0.000	1	107.0766	3.169	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:3:	4:	C[5a]-3:C-4:C-3:H-1:	C-4:S-4:C-3:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(CCS)(H)	C(CC[5a]CH)(SC[6a]OO)(CHN)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CCHH)(CCS)(H)	C(CC[5a]CH)(SC[6a]OO)(CHN)	H(CC[5a]CC)	105.5660	0.000	1	105.5660	0.000	1	105.5660	0.000	1	107.0766	3.169	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:3:	4:	C[6]-3:P-4:C-3:H-1:	C-4:C-4:N-3:	C-4:	C(C[6]C[6]N[6])(PReCC)(CCN)(H)	C(CC[6a]CH)(CC[6]HP)(NReH)	H(CC[6]CP)	C(C[6]C[6]N[6])(PReCC)(CCN)(H)	C(CC[6a]CH)(CC[6]HP)(NReH)	H(CC[6]CP)	113.0940	0.000	1	113.0940	0.000	1	113.0940	0.000	1	107.0766	3.169	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CC[6a]CH)(CCCH)(CHH)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CC[6a]CH)(CCCH)(CHH)	H(CC[6a]CC)	107.1625	0.179	2	107.1625	0.032	2	106.8693	0.647	6	107.0766	3.169	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CC[6a]CH)(CCHH)(CNiC)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CC[6a]CH)(CCHH)(CNiC)	H(CC[6a]CC)	107.6330	0.000	1	107.6330	0.000	1	106.8693	0.647	6	107.0766	3.169	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CC[6a]CH)(CH3)(CHH)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CC[6a]CH)(CH3)(CHH)	H(CC[6a]CC)	107.3810	0.000	1	107.3810	0.000	1	106.8693	0.647	6	107.0766	3.169	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6]HH)(CCC)(H)	C(CC[6a]CH)(CH3)(CHH)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6]HH)(CCC)(H)	C(CC[6a]CH)(CH3)(CHH)	H(CC[6a]CC)	106.4150	0.000	1	106.4150	0.000	1	106.8693	0.647	6	107.0766	3.169	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C(CC[6a]CH)(CH3)(CHH)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C(CC[6a]CH)(CH3)(CHH)	H(CC[6a]CC)	105.4620	0.000	1	105.4620	0.000	1	106.8693	0.647	6	107.0766	3.169	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:3:	4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:N-3:	C-4:	C(C[6a]C[6a]2)(CH3)(CCN)(H)	C(CC[6a]CH)(CC[6]HP)(NReH)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(CCN)(H)	C(CC[6a]CH)(CC[6]HP)(NReH)	H(CC[6a]CC)	107.1370	0.000	1	107.1370	0.000	1	107.1370	0.000	1	107.0766	3.169	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:3:	4:	C[6a]-3:P-4:C-3:H-1:	C-4:P-4:C-3:	C-4:	C(C[6a]C[6a]2)(PC[6a]2O)(CCP)(H)	C(CC[6a]HP)(PC[6a]2O)(CHH)	H(CC[6a]CP)	C(C[6a]C[6a]2)(PC[6a]2O)(CCP)(H)	C(CC[6a]HP)(PC[6a]2O)(CHH)	H(CC[6a]CP)	106.2990	0.000	1	106.2990	0.000	1	106.2990	0.000	1	107.0766	3.169	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:3:	4:	C[6a]-3:P[6]-4:C-3:H-1:	C-4:P[4]-4:C-3:	C-4:	C(C[6a]C[6a]2)(P[6]O[6]2O)(CP[4]C)(H)	C(CC[6a]P[6]H)(P[4]N[4]2N)(CHH)	H(CC[6a]P[6]C)	C(C[6a]C[6a]2)(P[6]O[6]2O)(CP[4]C)(H)	C(CC[6a]P[6]H)(P[4]N[4]2N)(CHH)	H(CC[6a]P[6]C)	106.8465	0.443	2	106.8465	0.197	2	106.8465	0.197	2	107.0766	3.169	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:3:	4:	N-3:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(NC[6a]H)(CHHN)(CCC)(H)	C(CCHN)(CH3)(CHH)	H(CCCN)	C(NC[6a]H)(CHHN)(CCC)(H)	C(CCHN)(CH3)(CHH)	H(CCCN)	106.5040	0.000	1	106.5040	0.000	1	106.5040	0.000	1	107.0766	3.169	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:3:1:	4:4:3:	4:	N[5a]-3:C-4:C-3:H-1:	C-4:S-4:C-3:	C-4:	C(N[5a]C[5a]N[5a])(CCHH)(CCS)(H)	C(CN[5a]CH)(SC[6a]OO)(CCH)	H(CN[5a]CC)	C(N[5a]C[5a]N[5a])(CCHH)(CCS)(H)	C(CN[5a]CH)(SC[6a]OO)(CCH)	H(CN[5a]CC)	106.2980	0.000	1	106.2980	0.000	1	106.2980	0.000	1	107.0766	3.169	15	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:3:4:	4:	C-3:C-4:C-4:H-1:	C[5a]-3:C[5]-3:C-4:	C-4:	C(CC[5a]C[5])(CH3)2(H)	C(C[5a]C[5a]2)(C[5]C[5]2)(CCCH)	H(CC3)	C(CC[5a]C[5])(CH3)2(H)	C(C[5a]C[5a]2)(C[5]C[5]2)(CCCH)	H(CC3)	106.6677	0.218	3	106.6677	0.047	3	106.6677	0.047	3	106.5659	1.803	13	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:3:4:	4:	C-3:C-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(CC[5a]2)(CH3)2(H)	C(C[5a]C[5a]N[5a])2(CCCH)	H(CC3)	C(CC[5a]2)(CH3)2(H)	C(C[5a]C[5a]N[5a])2(CCCH)	H(CC3)	105.6003	0.616	6	105.6003	0.379	6	105.6003	0.379	6	106.5659	1.803	13	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:3:4:	4:	C-3:C-4:C-4:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]N)(CH3)2(H)	C(C[6]C[6]N[6])(NC[6a]Ni)(CCCH)	H(CC3)	C(CC[6]N)(CH3)2(H)	C(C[6]C[6]N[6])(NC[6a]Ni)(CCCH)	H(CC3)	106.4490	0.000	1	106.4490	0.000	1	106.4490	0.000	1	106.5659	1.803	13	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:3:4:	4:	C-3:C-4:C-4:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CH3)2(H)	C(C[6a]C[6a]2)(CC[6a]2)(CCCH)	H(CC3)	C(CC[6a]C)(CH3)2(H)	C(C[6a]C[6a]2)(CC[6a]2)(CCCH)	H(CC3)	107.9620	0.000	1	107.9620	0.000	1	107.6840	0.155	2	106.5659	1.803	13	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:3:4:	4:	C-3:C-4:C-4:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]C)(CH3)2(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCCH)	H(CC3)	C(CC[6a]C)(CH3)2(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCCH)	H(CC3)	107.4060	0.000	1	107.4060	0.000	1	107.6840	0.155	2	106.5659	1.803	13	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:3:4:	4:	C-3:C-4:C-4:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[6a]N)(CFeCH)(CCHH)(H)	C(C[6a]C[6a]2)(NC[6a]Fe)(CCCH)	H(CC3)	C(CC[6a]N)(CFeCH)(CCHH)(H)	C(C[6a]C[6a]2)(NC[6a]Fe)(CCCH)	H(CC3)	109.9350	0.000	1	109.9350	0.000	1	109.9350	0.000	1	106.5659	1.803	13	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(CH3)2(H)	C(C[5]C[5,6a]N[5])(CCCH)(H)	H(CC3)	C(CC[5]H)(CH3)2(H)	C(C[5]C[5,6a]N[5])(CCCH)(H)	H(CC3)	108.3583	0.321	3	108.3583	0.103	3	108.4474	0.160	10	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(CH3)2(H)	C(C[5]C[5]2)(CCCH)(H)	H(CC3)	C(CC[5]H)(CH3)2(H)	C(C[5]C[5]2)(CCCH)(H)	H(CC3)	108.6815	0.015	2	108.6815	0.000	2	108.4474	0.160	10	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(CH3)2(H)	C(C[5]C[5]N[5])(CCCH)(H)	H(CC3)	C(CC[5]H)(CH3)2(H)	C(C[5]C[5]N[5])(CCCH)(H)	H(CC3)	108.6850	0.379	3	108.6850	0.144	3	108.4474	0.160	10	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(CH3)2(H)	C(C[5]C[5]O[5])(CCCH)(H)	H(CC3)	C(CC[5]H)(CH3)2(H)	C(C[5]C[5]O[5])(CCCH)(H)	H(CC3)	107.6530	0.000	1	107.6530	0.000	1	108.4474	0.160	10	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(CH3)2(H)	C(C[5]C[5]S[5])(CCCH)(H)	H(CC3)	C(CC[5]H)(CH3)2(H)	C(C[5]C[5]S[5])(CCCH)(H)	H(CC3)	108.3280	0.000	1	108.3280	0.000	1	108.4474	0.160	10	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[5]-3:C-4:O-1:	C-4:	C(CC[5]O)(CCHH)(CH3)(H)	C(C[5]C[5,6,6]C[5])(CCCH)(O)	H(CC3)	C(CC[5]O)(CCHH)(CH3)(H)	C(C[5]C[5,6,6]C[5])(CCCH)(O)	H(CC3)	107.7190	0.000	1	107.7190	0.000	1	108.2050	0.472	2	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[5]-3:C-4:O-1:	C-4:	C(CC[5]O)(CCHO)(CH3)(H)	C(C[5]C[5]2)(CCCH)(O)	H(CC3)	C(CC[5]O)(CCHO)(CH3)(H)	C(C[5]C[5]2)(CCCH)(O)	H(CC3)	108.6910	0.000	1	108.6910	0.000	1	108.2050	0.472	2	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[5a]-3:C-4:H-1:	C-4:	C(CC[5a]H)(CH3)2(H)	C(C[5a]C[5a]N[5a])(CCCH)(H)	H(CC3)	C(CC[5a]H)(CH3)2(H)	C(C[5a]C[5a]N[5a])(CCCH)(H)	H(CC3)	109.7520	0.000	1	109.7520	0.000	1	109.7520	0.000	1	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(CH3)2(H)	C(C[5a]C[5a]2)(CCCH)(O)	H(CC3)	C(CC[5a]O)(CH3)2(H)	C(C[5a]C[5a]2)(CCCH)(O)	H(CC3)	108.6175	0.011	2	108.6175	0.000	2	108.5618	0.079	6	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(CH3)2(H)	C(C[5a]C[5a]N[5a])(CCCH)(O)	H(CC3)	C(CC[5a]O)(CH3)2(H)	C(C[5a]C[5a]N[5a])(CCCH)(O)	H(CC3)	108.7080	0.334	2	108.7080	0.111	2	108.5618	0.079	6	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]O)(CH3)2(H)	C(C[5a]N[5a]S[5a])(CCCH)(O)	H(CC3)	C(CC[5a]O)(CH3)2(H)	C(C[5a]N[5a]S[5a])(CCCH)(O)	H(CC3)	108.3600	0.392	2	108.3600	0.153	2	108.5618	0.079	6	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[6]-3:C-4:H-1:	C-4:	C(CC[6]H)(CCCO)(CHHO)(H)	C(C[6]C[6]2)(CCCH)(H)	H(CC3)	C(CC[6]H)(CCCO)(CHHO)(H)	C(C[6]C[6]2)(CCCH)(H)	H(CC3)	107.1910	0.000	1	107.1910	0.000	1	108.4934	0.627	5	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[6]-3:C-4:H-1:	C-4:	C(CC[6]H)(CH3)2(H)	C(C[6]C[6]N[6])(CCCH)(H)	H(CC3)	C(CC[6]H)(CH3)2(H)	C(C[6]C[6]N[6])(CCCH)(H)	H(CC3)	108.8190	0.360	4	108.8190	0.130	4	108.4934	0.627	5	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[6]-3:C-4:O-1:	C-4:	C(CC[6]O)(CCHH)(CH3)(H)	C(C[6]C[6]2)(CCCH)(O)	H(CC3)	C(CC[6]O)(CCHH)(CH3)(H)	C(C[6]C[6]2)(CCCH)(O)	H(CC3)	108.9438	0.211	5	108.9438	0.045	5	108.8654	0.092	14	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[6]-3:C-4:O-1:	C-4:	C(CC[6]O)(CH3)2(H)	C(C[6]C[6]2)(CCCH)(O)	H(CC3)	C(CC[6]O)(CH3)2(H)	C(C[6]C[6]2)(CCCH)(O)	H(CC3)	108.8218	0.348	9	108.8218	0.121	9	108.8654	0.092	14	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCCH)(CCHH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]O)(CCCH)(CCHH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	109.0353	0.256	3	109.0353	0.065	3	108.6653	0.770	43	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCCH)(CCHN)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]O)(CCCH)(CCHN)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	108.2980	0.000	1	108.2980	0.000	1	108.6653	0.770	43	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCCH)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]O)(CCCH)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	109.0646	0.371	7	109.0646	0.138	7	108.6653	0.770	43	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHH)(CH3)(H)	C(C[6a]C[5,6a]C[6a])(CCCH)(O)	H(CC3)	C(CC[6a]O)(CCHH)(CH3)(H)	C(C[6a]C[5,6a]C[6a])(CCCH)(O)	H(CC3)	108.4993	0.315	3	108.4993	0.099	3	108.6653	0.770	43	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHH)(CH3)(H)	C(C[6a]C[6a,6a]C[6a])(CCCH)(O)	H(CC3)	C(CC[6a]O)(CCHH)(CH3)(H)	C(C[6a]C[6a,6a]C[6a])(CCCH)(O)	H(CC3)	106.6167	1.873	3	106.6167	3.508	3	108.6653	0.770	43	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHH)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]O)(CCHH)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	109.0984	0.281	7	109.0984	0.079	7	108.6653	0.770	43	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHH)(CHHS)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]O)(CCHH)(CHHS)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	109.1090	0.000	1	109.1090	0.000	1	108.6653	0.770	43	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHN)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]O)(CCHN)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	108.9160	0.000	1	108.9160	0.000	1	108.6653	0.770	43	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CCHO)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]O)(CCHO)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	108.0790	0.000	1	108.0790	0.000	1	108.6653	0.770	43	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CH3)2(H)	C(C[6a]C[5,6a]C[6a])(CCCH)(O)	H(CC3)	C(CC[6a]O)(CH3)2(H)	C(C[6a]C[5,6a]C[6a])(CCCH)(O)	H(CC3)	108.6873	0.246	3	108.6873	0.061	3	108.6653	0.770	43	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CH3)2(H)	C(C[6a]C[6,6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]O)(CH3)2(H)	C(C[6a]C[6,6a]2)(CCCH)(O)	H(CC3)	108.3790	0.000	1	108.3790	0.000	1	108.6653	0.770	43	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CH3)2(H)	C(C[6a]C[6,6a]C[6a])(CCCH)(O)	H(CC3)	C(CC[6a]O)(CH3)2(H)	C(C[6a]C[6,6a]C[6a])(CCCH)(O)	H(CC3)	108.8990	0.069	2	108.8990	0.005	2	108.6653	0.770	43	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CH3)2(H)	C(C[6a]C[6a,6a]C[6a])(CCCH)(O)	H(CC3)	C(CC[6a]O)(CH3)2(H)	C(C[6a]C[6a,6a]C[6a])(CCCH)(O)	H(CC3)	108.3540	0.000	1	108.3540	0.000	1	108.6653	0.770	43	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CH3)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]O)(CH3)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	108.2954	0.364	7	108.2954	0.132	7	108.6653	0.770	43	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CHHN)(CC3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]O)(CHHN)(CC3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	110.9330	0.000	1	110.9330	0.000	1	108.6653	0.770	43	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CHHO)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]O)(CHHO)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	109.0170	0.000	1	109.0170	0.000	1	108.6653	0.770	43	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCCF)(CH3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CN[5]O)(CCCF)(CH3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	108.0810	0.570	2	108.0810	0.325	2	108.7926	1.249	42	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCCH)(CCHO)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	H(CC3)	C(CN[5]O)(CCCH)(CCHO)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	H(CC3)	107.3695	0.224	2	107.3695	0.050	2	108.7926	1.249	42	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCCH)2(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CN[5]O)(CCCH)2(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	108.0550	0.000	1	108.0550	0.000	1	108.7926	1.249	42	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCCO)(CH3)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	H(CC3)	C(CN[5]O)(CCCO)(CH3)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	H(CC3)	108.3190	0.358	2	108.3190	0.128	2	108.7926	1.249	42	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCCO)(CH3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CN[5]O)(CCCO)(CH3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	106.0560	0.000	1	106.0560	0.000	1	108.7926	1.249	42	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCHH)(CCHO)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	H(CC3)	C(CN[5]O)(CCHH)(CCHO)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	H(CC3)	108.7705	0.886	2	108.7705	0.785	2	108.7926	1.249	42	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCHH)(CH3)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	H(CC3)	C(CN[5]O)(CCHH)(CH3)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	H(CC3)	108.8680	0.000	1	108.8680	0.000	1	108.7926	1.249	42	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCHH)(CH3)(H)	C(N[5]C[5,6]O[5])(CCCH)(O)	H(CC3)	C(CN[5]O)(CCHH)(CH3)(H)	C(N[5]C[5,6]O[5])(CCCH)(O)	H(CC3)	108.5470	0.000	1	108.5470	0.000	1	108.7926	1.249	42	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCHH)(CH3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CN[5]O)(CCHH)(CH3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	108.3538	1.982	4	108.3538	3.929	4	108.7926	1.249	42	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCHN)(CH3)(H)	C(N[5]C[5,6a]C[5])(CCCH)(O)	H(CC3)	C(CN[5]O)(CCHN)(CH3)(H)	C(N[5]C[5,6a]C[5])(CCCH)(O)	H(CC3)	109.7620	0.000	1	109.7620	0.000	1	108.7926	1.249	42	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCHO)(CF3)(H)	C(N[5]C[5,6a]C[5])(CCCH)(O)	H(CC3)	C(CN[5]O)(CCHO)(CF3)(H)	C(N[5]C[5,6a]C[5])(CCCH)(O)	H(CC3)	108.9725	0.271	2	108.9725	0.073	2	108.7926	1.249	42	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCHO)(CH3)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	H(CC3)	C(CN[5]O)(CCHO)(CH3)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	H(CC3)	109.3260	0.000	1	109.3260	0.000	1	108.7926	1.249	42	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCHO)(CH3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CN[5]O)(CCHO)(CH3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	108.9586	0.857	10	108.9586	0.735	10	108.7926	1.249	42	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCHO)(CHHN)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CN[5]O)(CCHO)(CHHN)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	110.6250	0.000	1	110.6250	0.000	1	108.7926	1.249	42	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CCl3)(CH3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CN[5]O)(CCl3)(CH3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	108.2530	0.000	1	108.2530	0.000	1	108.7926	1.249	42	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CH3)2(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CN[5]O)(CH3)2(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	108.9672	0.381	5	108.9672	0.145	5	108.7926	1.249	42	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CHHN)(CH3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CN[5]O)(CHHN)(CH3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	111.6180	0.000	1	111.6180	0.000	1	108.7926	1.249	42	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CHHS)(CH3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CN[5]O)(CHHS)(CH3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	109.3293	0.810	4	109.3293	0.656	4	108.7926	1.249	42	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(CCCO)(CH3)(H)	C(N[6]C[6]2)(CCCH)(O)	H(CC3)	C(CN[6]O)(CCCO)(CH3)(H)	C(N[6]C[6]2)(CCCH)(O)	H(CC3)	108.1630	0.000	1	108.1630	0.000	1	109.6814	1.859	8	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(CCHH)(CH3)(H)	C(N[6]C[6]2)(CCCH)(O)	H(CC3)	C(CN[6]O)(CCHH)(CH3)(H)	C(N[6]C[6]2)(CCCH)(O)	H(CC3)	109.1772	0.449	5	109.1772	0.202	5	109.6814	1.859	8	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:C-4:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(CCHO)(CH3)(H)	C(N[6]C[6]2)(CCCH)(O)	H(CC3)	C(CN[6]O)(CCHO)(CH3)(H)	C(N[6]C[6]2)(CCCH)(O)	H(CC3)	111.7010	0.687	2	111.7010	0.472	2	109.6814	1.859	8	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:N-4:H-1:	C[5]-3:C-4:F-1:	C-4:	C(CC[5]F)(CH3)(NH3)(H)	C(C[5]C[5]2)(CCHN)(F)	H(CCCN)	C(CC[5]F)(CH3)(NH3)(H)	C(C[5]C[5]2)(CCHN)(F)	H(CCCN)	108.7300	0.000	1	108.7300	0.000	1	108.7300	0.000	1	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:N-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(CHHO)(NCHH)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	C(CC[6a]O)(CHHO)(NCHH)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	108.7760	0.000	1	108.7760	0.000	1	108.7760	0.000	1	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:C-4:N-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(CH3)(NH3)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	C(CN[5]O)(CH3)(NH3)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	110.2565	0.268	2	110.2565	0.072	2	110.2565	0.072	2	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:N-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(NCHH)(CH3)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	C(CC[6a]O)(NCHH)(CH3)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	109.6597	1.778	18	109.6597	3.162	18	109.6469	2.990	19	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:N-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]O)(NHHO)(CH3)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	C(CC[6a]O)(NHHO)(CH3)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	109.4160	0.000	1	109.4160	0.000	1	109.6469	2.990	19	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:N-4:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]O)(NCHH)(CH3)(H)	C(N[5]C[5,6]C[5])(CCHN)(O)	H(CCCN)	C(CN[5]O)(NCHH)(CH3)(H)	C(N[5]C[5,6]C[5])(CCHN)(O)	H(CCCN)	109.7463	0.306	3	109.7463	0.094	3	109.7463	0.094	3	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:N-4:C-4:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]O)(NCHH)(CH3)(H)	C(N[6]C[6]2)(CCHN)(O)	H(CCCN)	C(CN[6]O)(NCHH)(CH3)(H)	C(N[6]C[6]2)(CCHN)(O)	H(CCCN)	109.2350	0.000	1	109.2350	0.000	1	109.2350	0.000	1	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:1:	4:	C-3:Si-4:Si-4:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]H)(SiC3)2(H)	C(C[5]Si[5]C[5])(CSi2H)(H)	H(CSi2C)	C(CC[5]H)(SiC3)2(H)	C(C[5]Si[5]C[5])(CSi2H)(H)	H(CSi2C)	106.4335	0.146	2	106.4335	0.021	2	106.4335	0.021	2	108.8787	1.247	160	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:2:	4:	C-3:C-4:C-4:H-1:	C[5]-3:C-4:O-2:	C-4:	C(CC[5]O)(CCHH)(CH3)(H)	C(C[5]C[5,5,6,6]C[5])(CCCH)(OH)	H(CC3)	C(CC[5]O)(CCHH)(CH3)(H)	C(C[5]C[5,5,6,6]C[5])(CCCH)(OH)	H(CC3)	107.3485	0.190	2	107.3485	0.036	2	107.7998	0.289	4	107.6279	0.385	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:2:	4:	C-3:C-4:C-4:H-1:	C[5]-3:C-4:O-2:	C-4:	C(CC[5]O)(CH3)2(H)	C(C[5]C[5]2)(CCCH)(OH)	H(CC3)	C(CC[5]O)(CH3)2(H)	C(C[5]C[5]2)(CCCH)(OH)	H(CC3)	108.2510	0.133	2	108.2510	0.018	2	107.7998	0.289	4	107.6279	0.385	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:2:	4:	C-3:C-4:C-4:H-1:	C[6]-3:C-4:O-2:	C-4:	C(CC[6]O)(CH3)2(H)	C(C[6]C[6]2)(CCCH)(OH)	H(CC3)	C(CC[6]O)(CH3)2(H)	C(C[6]C[6]2)(CCCH)(OH)	H(CC3)	108.3750	0.000	1	108.3750	0.000	1	108.3750	0.000	1	107.6279	0.385	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:2:	4:	C-3:C-4:C-4:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(CCHH)2(H)	C(C[6a]C[6a]2)(CCCH)(NN)	H(CC3)	C(CC[6a]N)(CCHH)2(H)	C(C[6a]C[6a]2)(CCCH)(NN)	H(CC3)	108.0570	0.000	1	108.0570	0.000	1	107.2075	0.384	4	107.6279	0.385	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:2:	4:	C-3:C-4:C-4:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(CH3)2(H)	C(C[6a]C[6a]2)(CCCH)(NN)	H(CC3)	C(CC[6a]N)(CH3)2(H)	C(C[6a]C[6a]2)(CCCH)(NN)	H(CC3)	106.8395	0.384	2	106.8395	0.147	2	107.2075	0.384	4	107.6279	0.385	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:2:	4:	C-3:C-4:C-4:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]N)(CH3)2(H)	C(C[6a]C[6a]2)(CCCH)(NO)	H(CC3)	C(CC[6a]N)(CH3)2(H)	C(C[6a]C[6a]2)(CCCH)(NO)	H(CC3)	107.0940	0.000	1	107.0940	0.000	1	107.2075	0.384	4	107.6279	0.385	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:2:	4:	C-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-2:	C-4:	C(CC[6a]O)(CH3)2(H)	C(C[6a]C[6a,6a]C[6a])(CCCH)(OH)	H(CC3)	C(CC[6a]O)(CH3)2(H)	C(C[6a]C[6a,6a]C[6a])(CCCH)(OH)	H(CC3)	107.8750	0.000	1	107.8750	0.000	1	107.8750	0.000	1	107.6279	0.385	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:3:	4:	C-3:C-4:C-4:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(CH3)2(H)	C(C[5]C[5,5,6]N[5])(CCCH)(CCH)	H(CC3)	C(CC[5]C)(CH3)2(H)	C(C[5]C[5,5,6]N[5])(CCCH)(CCH)	H(CC3)	105.8720	0.000	1	105.8720	0.000	1	106.6395	1.178	2	107.7443	0.862	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:3:	4:	C-3:C-4:C-4:H-1:	C[5]-3:C-4:C-3:	C-4:	C(CC[5]C)(CH3)2(H)	C(C[5]C[5]N[5])(CCCH)(CCH)	H(CC3)	C(CC[5]C)(CH3)2(H)	C(C[5]C[5]N[5])(CCCH)(CCH)	H(CC3)	107.4070	0.000	1	107.4070	0.000	1	106.6395	1.178	2	107.7443	0.862	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:3:	4:	C-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(CCCH)2(H)	C(C[6a]C[6a]2)(CCCH)(CCC)	H(CC3)	C(CC[6a]C)(CCCH)2(H)	C(C[6a]C[6a]2)(CCCH)(CCC)	H(CC3)	108.3360	0.000	1	108.3360	0.000	1	108.3360	0.000	1	107.7443	0.862	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:3:	4:	C-3:C-4:C-4:H-1:	C[6a]-3:C-4:N-3:	C-4:	C(CC[6a]N)(CH3)2(H)	C(C[6a]C[6a]2)(CCCH)(NRhH)	H(CC3)	C(CC[6a]N)(CH3)2(H)	C(C[6a]C[6a]2)(CCCH)(NRhH)	H(CC3)	108.0117	0.400	3	108.0117	0.160	3	108.0117	0.160	3	107.7443	0.862	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:3:	4:	C-3:N-4:C-4:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]C)(NCHH)(CH3)(H)	C(C[6a]C[6a]2)(CCHN)(CHH)	H(CCCN)	C(CC[6a]C)(NCHH)(CH3)(H)	C(C[6a]C[6a]2)(CCHN)(CHH)	H(CCCN)	108.5600	0.000	1	108.5600	0.000	1	108.5600	0.000	1	107.7443	0.862	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	3:4:4:	4:	C-3:C-4:C-4:H-1:	N[5]-3:C-4:C-4:	C-4:	C(CN[5]C)(CH3)2(H)	C(N[5]C[5,5,6]N[5])(CCCH)2	H(CC3)	C(CN[5]C)(CH3)2(H)	C(N[5]C[5,5,6]N[5])(CCCH)2	H(CC3)	107.2625	1.207	2	107.2625	1.457	2	107.2625	1.457	2	107.2625	1.457	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	4:4:1:	4:	C-3:C-4:C-4:H-1:	C[3,6]-4:C-4:O-1:	C-4:	C(CC[3,6]O)(CCHH)(CH3)(H)	C(C[3,6]C[3,6]C[3]C[6])(CCCH)(O)	H(CC3)	C(CC[3,6]O)(CCHH)(CH3)(H)	C(C[3,6]C[3,6]C[3]C[6])(CCCH)(O)	H(CC3)	108.9520	0.000	1	108.9520	0.000	1	108.9520	0.000	1	108.4387	6.035	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	4:4:1:	4:	C-3:C-4:C-4:H-1:	C[3]-4:C-4:O-1:	C-4:	C(CC[3]O)(CCHO)(CH3)(H)	C(C[3]C[3]O[3]C)(CCCH)(O)	H(CC3)	C(CC[3]O)(CCHO)(CH3)(H)	C(C[3]C[3]O[3]C)(CCCH)(O)	H(CC3)	109.0420	0.000	1	109.0420	0.000	1	109.0420	0.000	1	108.4387	6.035	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	4:4:1:	4:	C-3:C-4:C-4:H-1:	C[5,5]-4:C-4:O-1:	C-4:	C(CC[5,5]O)(CCHH)(CH3)(H)	C(C[5,5]C[3x5,6]C[5]2)(CCCH)(O)	H(CC3)	C(CC[5,5]O)(CCHH)(CH3)(H)	C(C[5,5]C[3x5,6]C[5]2)(CCCH)(O)	H(CC3)	107.3740	2.010	2	107.3740	4.038	2	107.9173	2.905	3	108.4387	6.035	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	4:4:1:	4:	C-3:C-4:C-4:H-1:	C[5,5]-4:C-4:O-1:	C-4:	C(CC[5,5]O)(CC[3]HH)(CH3)(H)	C(C[5,5]C[5,5]C[5]2)(CCCH)(O)	H(CC3)	C(CC[5,5]O)(CC[3]HH)(CH3)(H)	C(C[5,5]C[5,5]C[5]2)(CCCH)(O)	H(CC3)	109.0040	0.000	1	109.0040	0.000	1	107.9173	2.905	3	108.4387	6.035	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	4:4:1:	4:	C-3:C-4:C-4:H-1:	C[5,6]-4:C-4:O-1:	C-4:	C(CC[5,6]O)(CCHH)2(H)	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	H(CC3)	C(CC[5,6]O)(CCHH)2(H)	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	H(CC3)	106.7070	0.000	1	106.7070	0.000	1	108.6558	0.858	9	108.4387	6.035	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	4:4:1:	4:	C-3:C-4:C-4:H-1:	C[5,6]-4:C-4:O-1:	C-4:	C(CC[5,6]O)(CC[3]HH)(CH3)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	H(CC3)	C(CC[5,6]O)(CC[3]HH)(CH3)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	H(CC3)	108.7903	0.566	7	108.7903	0.321	7	108.6558	0.858	9	108.4387	6.035	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	4:4:1:	4:	C-3:C-4:C-4:H-1:	C[5,6]-4:C-4:O-1:	C-4:	C(CC[5,6]O)(CH3)2(H)	C(C[5,6]N[5,6]C[5]C[6])(CCCH)(O)	H(CC3)	C(CC[5,6]O)(CH3)2(H)	C(C[5,6]N[5,6]C[5]C[6])(CCCH)(O)	H(CC3)	109.6630	0.000	1	109.6630	0.000	1	108.6558	0.858	9	108.4387	6.035	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	4:4:1:	4:	C-3:C-4:C-4:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CCHH)(CH3)(H)	C(C[5]C[5,5,6,6]C[5]H)(CCCH)(O)	H(CC3)	C(CC[5]O)(CCHH)(CH3)(H)	C(C[5]C[5,5,6,6]C[5]H)(CCCH)(O)	H(CC3)	96.5694	0.000	1	96.5694	0.000	1	106.8319	26.209	6	108.4387	6.035	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	4:4:1:	4:	C-3:C-4:C-4:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CCHH)2(H)	C(C[5]C[5,6]C[5]C)(CCCH)(O)	H(CC3)	C(CC[5]O)(CCHH)2(H)	C(C[5]C[5,6]C[5]C)(CCCH)(O)	H(CC3)	108.2700	0.000	1	108.2700	0.000	1	106.8319	26.209	6	108.4387	6.035	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	4:4:1:	4:	C-3:C-4:C-4:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CCHH)2(H)	C(C[5]C[5]2H)(CCCH)(O)	H(CC3)	C(CC[5]O)(CCHH)2(H)	C(C[5]C[5]2H)(CCCH)(O)	H(CC3)	110.7740	0.000	1	110.7740	0.000	1	106.8319	26.209	6	108.4387	6.035	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	4:4:1:	4:	C-3:C-4:C-4:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CH3)2(H)	C(C[5]C[5]2H)(CCCH)(O)	H(CC3)	C(CC[5]O)(CH3)2(H)	C(C[5]C[5]2H)(CCCH)(O)	H(CC3)	108.4285	0.407	2	108.4285	0.165	2	106.8319	26.209	6	108.4387	6.035	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	4:4:1:	4:	C-3:C-4:C-4:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]O)(CH3)2(H)	C(C[5]C[5]O[5]O)(CCCH)(O)	H(CC3)	C(CC[5]O)(CH3)2(H)	C(C[5]C[5]O[5]O)(CCCH)(O)	H(CC3)	108.5210	0.000	1	108.5210	0.000	1	106.8319	26.209	6	108.4387	6.035	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	4:4:1:	4:	C-3:C-4:C-4:H-1:	C[6,6]-4:C-4:O-1:	C-4:	C(CC[6,6]O)(CCHH)(CH3)(H)	C(C[6,6]C[5,6]C[6,6]C[6])(CCCH)(O)	H(CC3)	C(CC[6,6]O)(CCHH)(CH3)(H)	C(C[6,6]C[5,6]C[6,6]C[6])(CCCH)(O)	H(CC3)	109.5085	0.066	2	109.5085	0.004	2	109.4499	0.021	7	108.4387	6.035	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	4:4:1:	4:	C-3:C-4:C-4:H-1:	C[6,6]-4:C-4:O-1:	C-4:	C(CC[6,6]O)(CCHH)(CH3)(H)	C(C[6,6]C[6,6]C[6]2)(CCCH)(O)	H(CC3)	C(CC[6,6]O)(CCHH)(CH3)(H)	C(C[6,6]C[6,6]C[6]2)(CCCH)(O)	H(CC3)	109.5910	0.000	2	109.5910	0.000	2	109.4499	0.021	7	108.4387	6.035	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	4:4:1:	4:	C-3:C-4:C-4:H-1:	C[6,6]-4:C-4:O-1:	C-4:	C(CC[6,6]O)(CH3)2(H)	C(C[6,6]C[5,6]C[6,6]C[6])(CCCH)(O)	H(CC3)	C(CC[6,6]O)(CH3)2(H)	C(C[6,6]C[5,6]C[6,6]C[6])(CCCH)(O)	H(CC3)	109.4340	0.000	1	109.4340	0.000	1	109.4499	0.021	7	108.4387	6.035	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	4:4:1:	4:	C-3:C-4:C-4:H-1:	C[6,6]-4:C-4:O-1:	C-4:	C(CC[6,6]O)(CH3)2(H)	C(C[6,6]C[6,6]C[6]2)(CCCH)(O)	H(CC3)	C(CC[6,6]O)(CH3)2(H)	C(C[6,6]C[6,6]C[6]2)(CCCH)(O)	H(CC3)	109.2580	0.031	2	109.2580	0.001	2	109.4499	0.021	7	108.4387	6.035	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	4:4:1:	4:	C-3:C-4:C-4:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(CCHH)(CH3)(H)	C(C[6]C[6]2H)(CCCH)(O)	H(CC3)	C(CC[6]O)(CCHH)(CH3)(H)	C(C[6]C[6]2H)(CCCH)(O)	H(CC3)	109.1340	0.000	1	109.1340	0.000	1	108.9670	0.056	2	108.4387	6.035	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	4:4:1:	4:	C-3:C-4:C-4:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]O)(CHHO)(CH3)(H)	C(C[6]C[6]2C)(CCCH)(O)	H(CC3)	C(CC[6]O)(CHHO)(CH3)(H)	C(C[6]C[6]2C)(CCCH)(O)	H(CC3)	108.8000	0.000	1	108.8000	0.000	1	108.9670	0.056	2	108.4387	6.035	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:4:4:1:	4:4:2:	4:	C-3:C-4:C-4:H-1:	C[6]-4:C-4:N-2:	C-4:	C(CC[6]N)(CCCH)(CH3)(H)	C(C[6]C[6]2H)(CCCH)(NN)	H(CC3)	C(CC[6]N)(CCCH)(CH3)(H)	C(C[6]C[6]2H)(CCCH)(NN)	H(CC3)	107.9670	0.000	2	107.9670	0.000	2	107.9670	0.000	2	107.9670	0.000	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	3:5:3:1:	4:3:1:	4:	C[6]-3:P-5:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]N[6])(PC[6a]2DyO)(CNO)(H)	C(CC[6]HP)(NCC)(O)	H(CC[6]CP)	C(C[6]C[6]N[6])(PC[6a]2DyO)(CNO)(H)	C(CC[6]HP)(NCC)(O)	H(CC[6]CP)	108.0815	0.902	2	108.0815	0.813	2	108.0815	0.813	2	108.0815	0.813	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:2:3:1:	3:4:1:	4:	C-4:S-2:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]CH)(SC[6a])(CNO)(H)	C(NC[6a]C)(CCHS)(O)	H(CCCS)	C(CC[6a]CH)(SC[6a])(CNO)(H)	C(NC[6a]C)(CCHS)(O)	H(CCCS)	108.2120	0.000	1	108.2120	0.000	1	108.6620	0.405	2	108.6620	0.405	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:2:3:1:	3:4:1:	4:	C-4:S-2:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HN)(SC[6a])(CNO)(H)	C(NC[6a]C)(CCHS)(O)	H(CCCS)	C(CC[6a]HN)(SC[6a])(CNO)(H)	C(NC[6a]C)(CCHS)(O)	H(CCCS)	109.1120	0.000	1	109.1120	0.000	1	108.6620	0.405	2	108.6620	0.405	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:2:3:1:	4:1:1:	4:	C-4:O-2:C-3:H-1:	C-4:H-1:O-1:	C-4:	C(CC[5a]HH)(ON[6])(CHO)(H)	C(CCHO)(H)(O)	H(CCCO)	C(CC[5a]HH)(ON[6])(CHO)(H)	C(CCHO)(H)(O)	H(CCCO)	110.5570	0.000	1	110.5570	0.000	1	110.5570	0.000	1	110.5570	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:2:3:1:	4:2:1:	4:	C-4:N-2:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HH)(NP[5])(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[5]HH)(NP[5])(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	106.0360	0.000	1	106.0360	0.000	1	106.0360	0.000	1	108.4730	4.457	3	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:2:3:1:	4:2:1:	4:	C-4:O-2:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HO)(OC[6a])(COO)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CC[6a]HO)(OC[6a])(COO)(H)	C(CCHO)(OC)(O)	H(CCCO)	109.6915	0.080	2	109.6915	0.006	2	109.6915	0.006	2	108.4730	4.457	3	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:2:3:1:	4:3:1:	4:	C-4:N-2:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(NC[5])(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CC[6a]HH)(NC[5])(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	109.0280	0.000	1	109.0280	0.000	1	109.0280	0.000	1	109.4458	0.158	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:2:3:1:	4:3:1:	4:	C-4:O-2:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6]HH)(OC[6])(CCH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(CC[6]HH)(OC[6])(CCH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	109.3410	0.000	1	109.3410	0.000	1	109.4377	0.131	3	109.4458	0.158	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:2:3:1:	4:3:1:	4:	C-4:O-2:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HH)(OC[6])(CCH)(H)	C(CCHO)(CHH)(H)	H(CCCO)	C(CC[6a]HH)(OC[6])(CCH)(H)	C(CCHO)(CHH)(H)	H(CCCO)	109.4860	0.498	2	109.4860	0.248	2	109.4377	0.131	3	109.4458	0.158	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:2:3:1:	4:3:1:	4:	Si-4:O-2:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(SiC[6a]CC)(OB[5])(CCH)(H)	C(CSiHO)(CCC)(H)	H(CSiCO)	C(SiC[6a]CC)(OB[5])(CCH)(H)	C(CSiHO)(CCC)(H)	H(CSiCO)	109.8880	0.000	1	109.8880	0.000	1	109.8880	0.000	1	109.4458	0.158	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:3:4:	4:	P-4:C-3:H-1:H-1:	Se-2:C-3:C-4:	C-4:	C(PC[6a]2O)(CSeC)(H)2	C(SeC[6a])(CC[6]H)(CHHP)	H(CCHP)	C(PC[6a]2O)(CSeC)(H)2	C(SeC[6a])(CC[6]H)(CHHP)	H(CCHP)	111.8910	0.338	2	111.8910	0.114	2	111.8910	0.114	2	111.8910	0.114	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:Br-1:H-1:	S-2:C-4:O-1:	C-4:	C(CCHN)(COS)(Br)(H)	C(SC[6a])(CBrCH)(O)	H(CBrCC)	C(CCHN)(COS)(Br)(H)	C(SC[6a])(CBrCH)(O)	H(CBrCC)	106.9920	0.000	1	106.9920	0.000	1	106.9920	0.000	1	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:F-1:H-1:	S-2:C-4:O-1:	C-4:	C(CH3)(COS)(F)(H)	C(SC[6a])(CCFH)(O)	H(CCCF)	C(CH3)(COS)(F)(H)	C(SC[6a])(CCFH)(O)	H(CCCF)	109.4020	0.000	1	109.4020	0.000	1	109.4020	0.000	1	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	N-2:C-4:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(NC[5a])(CCHH)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(NC[5a])(CCHH)(O)	H(CCCH)	108.8940	0.020	2	108.8940	0.000	2	108.8099	0.070	14	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	N-2:C-4:O-1:	C-4:	C(CCHO)(CNO)(H)2	C(NC[6])(CCHH)(O)	H(CCCH)	C(CCHO)(CNO)(H)2	C(NC[6])(CCHH)(O)	H(CCCH)	108.9000	0.044	2	108.9000	0.002	2	108.8099	0.070	14	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	N-2:C-4:O-1:	C-4:	C(CC[6a]2H)(CNO)(H)2	C(NC[6a])(CCHH)(O)	H(CCCH)	C(CC[6a]2H)(CNO)(H)2	C(NC[6a])(CCHH)(O)	H(CCCH)	108.8535	0.042	2	108.8535	0.002	2	108.8099	0.070	14	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	N-2:C-4:O-1:	C-4:	C(CH3)(CNO)(H)2	C(NC[6])(CCHH)(O)	H(CCCH)	C(CH3)(CNO)(H)2	C(NC[6])(CCHH)(O)	H(CCCH)	108.8220	0.000	1	108.8220	0.000	1	108.8099	0.070	14	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	N-2:C-4:O-1:	C-4:	C(CH3)(CNO)(H)2	C(NC[6a])(CCHH)(O)	H(CCCH)	C(CH3)(CNO)(H)2	C(NC[6a])(CCHH)(O)	H(CCCH)	109.0037	0.007	3	109.0037	0.000	3	108.8099	0.070	14	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	N-2:C-4:O-1:	C-4:	C(CHHN)(CNO)(H)2	C(NC[6a])(CCHH)(O)	H(CCCH)	C(CHHN)(CNO)(H)2	C(NC[6a])(CCHH)(O)	H(CCCH)	108.5528	0.408	4	108.5528	0.167	4	108.8099	0.070	14	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:H-1:	C-4:	C(CCCH)(CHO)(H)2	C(OC[6a])(CCHH)(H)	H(CCCH)	C(CCCH)(CHO)(H)2	C(OC[6a])(CCHH)(H)	H(CCCH)	108.5195	0.063	2	108.5195	0.004	2	108.9051	0.533	7	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:H-1:	C-4:	C(CCHH)(CHO)(H)2	C(OC[6a])(CCHH)(H)	H(CCCH)	C(CCHH)(CHO)(H)2	C(OC[6a])(CCHH)(H)	H(CCCH)	109.0594	0.833	5	109.0594	0.694	5	108.9051	0.533	7	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CC3)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	C(CC3)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	108.8990	0.023	2	108.8990	0.001	2	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CCCH)(COO)(H)2	C(OC[5])(CCHH)(O)	H(CCCH)	C(CCCH)(COO)(H)2	C(OC[5])(CCHH)(O)	H(CCCH)	108.5190	0.011	2	108.5190	0.000	2	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CCCH)(COO)(H)2	C(OC[5a])(CCHH)(O)	H(CCCH)	C(CCCH)(COO)(H)2	C(OC[5a])(CCHH)(O)	H(CCCH)	108.8560	0.000	1	108.8560	0.000	1	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CCCH)(COO)(H)2	C(OC[6])(CCHH)(O)	H(CCCH)	C(CCCH)(COO)(H)2	C(OC[6])(CCHH)(O)	H(CCCH)	110.0815	1.146	4	110.0815	1.313	4	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CCCH)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	C(CCCH)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	109.2740	0.031	2	109.2740	0.001	2	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CCHH)(COO)(H)2	C(OC[5])(CCHH)(O)	H(CCCH)	C(CCHH)(COO)(H)2	C(OC[5])(CCHH)(O)	H(CCCH)	108.7030	0.507	30	108.7030	0.257	30	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CCHH)(COO)(H)2	C(OC[6])(CCHH)(O)	H(CCCH)	C(CCHH)(COO)(H)2	C(OC[6])(CCHH)(O)	H(CCCH)	109.0434	0.569	46	109.0434	0.324	46	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CCHH)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	C(CCHH)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	108.9378	0.338	22	108.9378	0.114	22	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CCHH)(COO)(H)2	C(OSi[4x6])(CCHH)(O)	H(CCCH)	C(CCHH)(COO)(H)2	C(OSi[4x6])(CCHH)(O)	H(CCCH)	107.9875	0.039	2	107.9875	0.002	2	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CCHN)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	C(CCHN)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	111.0050	2.086	2	111.0050	4.351	2	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CC[3]HH)(COO)(H)2	C(OC[6])(CCHH)(O)	H(CCCH)	C(CC[3]HH)(COO)(H)2	C(OC[6])(CCHH)(O)	H(CCCH)	109.0300	0.093	6	109.0300	0.009	6	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CC[5]CH)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	C(CC[5]CH)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	108.8985	0.037	2	108.8985	0.001	2	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CC[5a]HH)(COO)(H)2	C(OC[4])(CCHH)(O)	H(CCCH)	C(CC[5a]HH)(COO)(H)2	C(OC[4])(CCHH)(O)	H(CCCH)	108.9235	0.006	2	108.9235	0.000	2	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CC[5a]HH)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	C(CC[5a]HH)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	109.1745	0.248	2	109.1745	0.062	2	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CC[5a]HH)(COO)(H)2	C(OGa[4x6])(CCHH)(O)	H(CCCH)	C(CC[5a]HH)(COO)(H)2	C(OGa[4x6])(CCHH)(O)	H(CCCH)	108.0480	0.065	2	108.0480	0.004	2	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CC[6]CH)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	C(CC[6]CH)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	109.0258	0.009	4	109.0258	0.000	4	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CC[6]HH)(COO)(H)2	C(ON[5])(CCHH)(O)	H(CCCH)	C(CC[6]HH)(COO)(H)2	C(ON[5])(CCHH)(O)	H(CCCH)	109.2450	0.017	2	109.2450	0.000	2	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CC[6a]CH)(COO)(H)2	C(OC[5a])(CCHH)(O)	H(CCCH)	C(CC[6a]CH)(COO)(H)2	C(OC[5a])(CCHH)(O)	H(CCCH)	109.2275	0.008	2	109.2275	0.000	2	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CC[6a]ClH)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	C(CC[6a]ClH)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	109.4615	0.009	2	109.4615	0.000	2	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CC[6a]HH)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	C(CC[6a]HH)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	108.6920	0.661	4	108.6920	0.436	4	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CC[6a]HN)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	C(CC[6a]HN)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	109.3630	0.000	1	109.3630	0.000	1	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CH3)(COO)(H)2	C(OB[6])(CCHH)(O)	H(CCCH)	C(CH3)(COO)(H)2	C(OB[6])(CCHH)(O)	H(CCCH)	109.0290	0.000	1	109.0290	0.000	1	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CH3)(COO)(H)2	C(OC[5,6])(CCHH)(O)	H(CCCH)	C(CH3)(COO)(H)2	C(OC[5,6])(CCHH)(O)	H(CCCH)	108.8350	0.000	1	108.8350	0.000	1	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CH3)(COO)(H)2	C(OC[5])(CCHH)(O)	H(CCCH)	C(CH3)(COO)(H)2	C(OC[5])(CCHH)(O)	H(CCCH)	108.8150	0.581	21	108.8150	0.338	21	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CH3)(COO)(H)2	C(OC[6])(CCHH)(O)	H(CCCH)	C(CH3)(COO)(H)2	C(OC[6])(CCHH)(O)	H(CCCH)	108.9158	0.463	4	108.9158	0.214	4	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CH3)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	C(CH3)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	108.8638	0.137	5	108.8638	0.019	5	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C-4:	C(CHHS)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	C(CHHS)(COO)(H)2	C(OC[6a])(CCHH)(O)	H(CCCH)	108.6892	0.957	5	108.6892	0.916	5	108.9444	0.379	179	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	P-2:C-4:H-1:	C-4:	C(CHHP)(CHP)(H)2	C(PC[6a])(CCHH)(H)	H(CCCH)	C(CHHP)(CHP)(H)2	C(PC[6a])(CCHH)(H)	H(CCCH)	109.2615	0.021	2	109.2615	0.000	2	109.2615	0.000	2	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	S-2:C-4:H-1:	C-4:	C(CCHH)(CHS)(H)2	C(SC[6a])(CCHH)(H)	H(CCCH)	C(CCHH)(CHS)(H)2	C(SC[6a])(CCHH)(H)	H(CCCH)	108.7275	0.356	2	108.7275	0.127	2	108.7275	0.127	2	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	S-2:C-4:O-1:	C-4:	C(CCHH)(COS)(H)2	C(SC[6a])(CCHH)(O)	H(CCCH)	C(CCHH)(COS)(H)2	C(SC[6a])(CCHH)(O)	H(CCCH)	108.7959	0.968	20	108.7959	0.937	20	108.8680	0.780	25	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	S-2:C-4:O-1:	C-4:	C(CC[5]HH)(COS)(H)2	C(SC[6a])(CCHH)(O)	H(CCCH)	C(CC[5]HH)(COS)(H)2	C(SC[6a])(CCHH)(O)	H(CCCH)	109.4855	0.011	2	109.4855	0.000	2	108.8680	0.780	25	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	S-2:C-4:O-1:	C-4:	C(CC[6a]CH)(COS)(H)2	C(SC[6a])(CCHH)(O)	H(CCCH)	C(CC[6a]CH)(COS)(H)2	C(SC[6a])(CCHH)(O)	H(CCCH)	109.0080	0.033	2	109.0080	0.001	2	108.8680	0.780	25	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	C-4:C-3:H-1:H-1:	S-2:C-4:O-1:	C-4:	C(CC[6a]HS)(COS)(H)2	C(SC[6a])(CCHH)(O)	H(CCCH)	C(CC[6a]HS)(COS)(H)2	C(SC[6a])(CCHH)(O)	H(CCCH)	108.7950	0.000	1	108.7950	0.000	1	108.8680	0.780	25	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:1:	4:	S-4:C-3:H-1:H-1:	N-2:C-4:H-1:	C-4:	C(SC[6a]OO)(CHN)(H)2	C(NN[6])(CHHS)(H)	H(CCHS)	C(SC[6a]OO)(CHN)(H)2	C(NN[6])(CHHS)(H)	H(CCHS)	109.2835	0.016	2	109.2835	0.000	2	109.2835	0.000	2	108.9243	0.411	233	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:2:	4:	C-4:C-3:H-1:H-1:	N-2:C-4:O-2:	C-4:	C(CH3)(CNO)(H)2	C(NC[5])(CCHH)(OMn)	H(CCCH)	C(CH3)(CNO)(H)2	C(NC[5])(CCHH)(OMn)	H(CCCH)	109.4262	0.375	6	109.4262	0.140	6	108.9851	0.408	12	109.1219	0.437	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:2:	4:	C-4:C-3:H-1:H-1:	N-2:C-4:O-2:	C-4:	C(CH3)(CNO)(H)2	C(NC[6])(CCHH)(OH)	H(CCCH)	C(CH3)(CNO)(H)2	C(NC[6])(CCHH)(OH)	H(CCCH)	107.8730	0.059	2	107.8730	0.004	2	108.9851	0.408	12	109.1219	0.437	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:2:	4:	C-4:C-3:H-1:H-1:	N-2:C-4:O-2:	C-4:	C(CH3)(CNO)(H)2	C(NC[6a])(CCHH)(OC)	H(CCCH)	C(CH3)(CNO)(H)2	C(NC[6a])(CCHH)(OC)	H(CCCH)	108.7980	0.098	3	108.7980	0.010	3	108.9851	0.408	12	109.1219	0.437	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:2:	4:	C-4:C-3:H-1:H-1:	N-2:C-4:O-2:	C-4:	C(CH3)(CNO)(H)2	C(NN[5])(CCHH)(OC)	H(CCCH)	C(CH3)(CNO)(H)2	C(NN[5])(CCHH)(OC)	H(CCCH)	109.1240	0.000	1	109.1240	0.000	1	108.9851	0.408	12	109.1219	0.437	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:2:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:O-2:	C-4:	C(CSnHH)(COO)(H)2	C(OC[6])(CCHH)(OSn)	H(CCCH)	C(CSnHH)(COO)(H)2	C(OC[6])(CCHH)(OSn)	H(CCCH)	108.9940	0.075	2	108.9940	0.006	2	108.9940	0.006	2	109.1219	0.437	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:2:	4:	N-4:C-3:H-1:H-1:	N-2:C-4:O-2:	C-4:	C(NFeCC)(CNO)(H)2	C(NC[6a])(CHHN)(OFe)	H(CCHN)	C(NFeCC)(CNO)(H)2	C(NC[6a])(CHHN)(OFe)	H(CCHN)	110.0710	0.017	2	110.0710	0.000	2	110.0710	0.000	2	109.1219	0.437	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:3:	4:	C-4:C-3:H-1:H-1:	I-2:C-4:C-3:	C-4:	C(CH3)(CCI)(H)2	C(IC[6a])(CCHH)(CClC)	H(CCCH)	C(CH3)(CCI)(H)2	C(IC[6a])(CCHH)(CClC)	H(CCCH)	103.4886	7.842	2	103.4886	61.504	2	103.4886	61.504	2	108.5579	3.620	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:3:	4:	C-4:C-3:H-1:H-1:	N-2:C-4:C-3:	C-4:	C(CCHH)(CCN)(H)2	C(NN[5a])(CCHH)(COO)	H(CCCH)	C(CCHH)(CCN)(H)2	C(NN[5a])(CCHH)(COO)	H(CCCH)	108.6045	0.013	2	108.6045	0.000	2	108.9550	0.164	4	108.5579	3.620	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:3:	4:	C-4:C-3:H-1:H-1:	N-2:C-4:C-3:	C-4:	C(CC[6a]HN)(CCN)(H)2	C(NC[6a])(CCHH)(CCH)	H(CCCH)	C(CC[6a]HN)(CCN)(H)2	C(NC[6a])(CCHH)(CCH)	H(CCCH)	109.3055	0.023	2	109.3055	0.001	2	108.9550	0.164	4	108.5579	3.620	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:3:	4:	C-4:C-3:H-1:H-1:	N-2:C-4:N-3:	C-4:	C(CH3)(CNN)(H)2	C(NB[3x3,3x5,12x6])(CCHH)(NPdC)	H(CCCH)	C(CH3)(CNN)(H)2	C(NB[3x3,3x5,12x6])(CCHH)(NPdC)	H(CCCH)	109.1605	0.032	2	109.1605	0.001	2	108.8006	1.072	32	108.5579	3.620	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:3:	4:	C-4:C-3:H-1:H-1:	N-2:C-4:N-3:	C-4:	C(CH3)(CNN)(H)2	C(NC[5])(CCHH)(NCuH)	H(CCCH)	C(CH3)(CNN)(H)2	C(NC[5])(CCHH)(NCuH)	H(CCCH)	107.8895	0.227	8	107.8895	0.051	8	108.8006	1.072	32	108.5579	3.620	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:3:	4:	C-4:C-3:H-1:H-1:	N-2:C-4:N-3:	C-4:	C(CH3)(CNN)(H)2	C(NC[5])(CCHH)(NNiH)	H(CCCH)	C(CH3)(CNN)(H)2	C(NC[5])(CCHH)(NNiH)	H(CCCH)	109.5255	0.019	2	109.5255	0.000	2	108.8006	1.072	32	108.5579	3.620	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:3:	4:	C-4:C-3:H-1:H-1:	N-2:C-4:N-3:	C-4:	C(CH3)(CNN)(H)2	C(NC[5a])(CCHH)(NPtH)	H(CCCH)	C(CH3)(CNN)(H)2	C(NC[5a])(CCHH)(NPtH)	H(CCCH)	109.0329	1.176	18	109.0329	1.384	18	108.8006	1.072	32	108.5579	3.620	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:3:	4:	C-4:C-3:H-1:H-1:	N-2:C-4:N-3:	C-4:	C(CH3)(CNN)(H)2	C(NC[6a])(CCHH)(NPtH)	H(CCCH)	C(CH3)(CNN)(H)2	C(NC[6a])(CCHH)(NPtH)	H(CCCH)	109.2690	0.044	2	109.2690	0.002	2	108.8006	1.072	32	108.5579	3.620	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:3:	4:	C-4:C-3:H-1:H-1:	O-2:C-4:C-3:	C-4:	C(CCHH)(CCO)(H)2	C(OC[6a])(CCHH)(CCH)	H(CCCH)	C(CCHH)(CCO)(H)2	C(OC[6a])(CCHH)(CCH)	H(CCCH)	109.2245	0.011	2	109.2245	0.000	2	109.2245	0.000	2	108.5579	3.620	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:3:	4:	C-4:C-3:H-1:H-1:	S-2:C-4:C-3:	C-4:	C(CCHH)(CCS)(H)2	C(SC[5])(CCHH)(CBrH)	H(CCCH)	C(CCHH)(CCS)(H)2	C(SC[5])(CCHH)(CBrH)	H(CCCH)	108.9865	0.028	2	108.9865	0.001	2	109.0910	5.438	6	108.5579	3.620	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:3:	4:	C-4:C-3:H-1:H-1:	S-2:C-4:C-3:	C-4:	C(CCHH)(CCS)(H)2	C(SC[6a])(CCHH)(CCH)	H(CCCH)	C(CCHH)(CCS)(H)2	C(SC[6a])(CCHH)(CCH)	H(CCCH)	109.2165	0.060	2	109.2165	0.004	2	109.0910	5.438	6	108.5579	3.620	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:3:	4:	C-4:C-3:H-1:H-1:	S-2:C-4:C-3:	C-4:	C(CHHO)(CCS)(H)2	C(SC[6a])(CCHH)(CCH)	H(CCCH)	C(CHHO)(CCS)(H)2	C(SC[6a])(CCHH)(CCH)	H(CCCH)	109.0700	5.209	2	109.0700	27.129	2	109.0910	5.438	6	108.5579	3.620	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:3:	4:	C-4:C-3:H-1:H-1:	Se-2:C-4:C-3:	C-4:	C(CCHH)(CSeC)(H)2	C(SeC[6a])(CCHH)(CCF)	H(CCCH)	C(CCHH)(CSeC)(H)2	C(SeC[6a])(CCHH)(CCF)	H(CCCH)	108.3245	0.063	2	108.3245	0.004	2	108.4550	0.024	4	108.5579	3.620	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:3:	4:	C-4:C-3:H-1:H-1:	Se-2:C-4:C-3:	C-4:	C(CCHH)(CSeC)(H)2	C(SeC[6a])(CCHH)(CHS)	H(CCCH)	C(CCHH)(CSeC)(H)2	C(SeC[6a])(CCHH)(CHS)	H(CCCH)	108.5855	0.033	2	108.5855	0.001	2	108.4550	0.024	4	108.5579	3.620	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:3:	4:	Si-4:C-3:H-1:H-1:	N-2:C-4:N-3:	C-4:	C(SiC3)(CNN)(H)2	C(NC[6a])(CSiHH)(NCC)	H(CSiCH)	C(SiC3)(CNN)(H)2	C(NC[6a])(CSiHH)(NCC)	H(CSiCH)	106.8910	0.054	2	106.8910	0.003	2	106.8910	0.003	2	108.5579	3.620	52	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:4:	4:	C-4:C-3:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(CCCO)(CCN)(H)2	C(NC[6])(CCHH)(CH3)	H(CCCH)	C(CCCO)(CCN)(H)2	C(NC[6])(CCHH)(CH3)	H(CCCH)	108.5235	0.008	2	108.5235	0.000	2	108.2208	0.044	16	108.3064	0.101	18	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:4:	4:	C-4:C-3:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(CCCO)(CCN)(H)2	C(NC[6a])(CCHH)(CH3)	H(CCCH)	C(CCCO)(CCN)(H)2	C(NC[6a])(CCHH)(CH3)	H(CCCH)	108.1620	0.167	8	108.1620	0.028	8	108.2208	0.044	16	108.3064	0.101	18	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:4:	4:	C-4:C-3:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(CCHN)(CCN)(H)2	C(NC[5a])(CCHH)(CHHS)	H(CCCH)	C(CCHN)(CCN)(H)2	C(NC[5a])(CCHH)(CHHS)	H(CCCH)	107.9375	0.018	2	107.9375	0.000	2	108.2208	0.044	16	108.3064	0.101	18	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:4:	4:	C-4:C-3:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(CH3)(CCN)(H)2	C(NN[5])(CCCH)(CCHH)	H(CCCH)	C(CH3)(CCN)(H)2	C(NN[5])(CCCH)(CCHH)	H(CCCH)	108.3287	0.129	4	108.3287	0.017	4	108.2208	0.044	16	108.3064	0.101	18	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	2:4:4:	4:	S-4:C-3:H-1:H-1:	N-2:C-4:C-4:	C-4:	C(SC[6a]OO)(CCN)(H)2	C(NC[5a])(CCHH)(CHHS)	H(CCHS)	C(SC[6a]OO)(CCN)(H)2	C(NC[5a])(CCHH)(CHHS)	H(CCHS)	108.9915	0.033	2	108.9915	0.001	2	108.9915	0.001	2	108.3064	0.101	18	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:2:4:	4:	C-4:C-3:H-1:H-1:	C-3:N-2:C-4:	C-4:	C(CH3)(CCN)(H)2	C(CC[6a]N)(NC[6a])(CCHH)	H(CCCH)	C(CH3)(CCN)(H)2	C(CC[6a]N)(NC[6a])(CCHH)	H(CCCH)	109.1665	0.012	2	109.1665	0.000	2	109.1665	0.000	2	108.9587	0.403	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:2:4:	4:	C-4:C-3:H-1:H-1:	C-3:O-2:C-4:	C-4:	C(CCHH)(CCO)(H)2	C(CC[6a]C)(OC[6a])(CCHH)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CC[6a]C)(OC[6a])(CCHH)	H(CCCH)	108.8915	0.009	2	108.8915	0.000	2	108.7887	0.014	4	108.9587	0.403	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:2:4:	4:	C-4:C-3:H-1:H-1:	C-3:O-2:C-4:	C-4:	C(CCHH)(CCO)(H)2	C(CC[6a]H)(OC[5])(CCHH)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CC[6a]H)(OC[5])(CCHH)	H(CCCH)	108.6860	0.016	2	108.6860	0.000	2	108.7887	0.014	4	108.9587	0.403	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:2:4:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[5a]HN)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	H(CCCH)	C(CC[5a]HN)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	H(CCCH)	109.4020	0.062	2	109.4020	0.004	2	108.9549	0.531	30	108.9587	0.403	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:2:4:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]CN)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	H(CCCH)	C(CC[6a]CN)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	H(CCCH)	108.7672	0.311	6	108.7672	0.096	6	108.9549	0.531	30	108.9587	0.403	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:2:4:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]CN)(CC[6a]N)(H)2	C(C[6a]C[6a]N[6a])(NC[6a])(CCHH)	H(CCCH)	C(CC[6a]CN)(CC[6a]N)(H)2	C(C[6a]C[6a]N[6a])(NC[6a])(CCHH)	H(CCCH)	109.0160	0.027	2	109.0160	0.001	2	108.9549	0.531	30	108.9587	0.403	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:2:4:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]HN)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[5a])(CCHH)	H(CCCH)	C(CC[6a]HN)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[5a])(CCHH)	H(CCCH)	108.6415	0.487	4	108.6415	0.237	4	108.9549	0.531	30	108.9587	0.403	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:2:4:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]HN)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	H(CCCH)	C(CC[6a]HN)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	H(CCCH)	108.9882	1.083	12	108.9882	1.172	12	108.9549	0.531	30	108.9587	0.403	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:2:4:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:	C(CC[6a]HS)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	H(CCCH)	C(CC[6a]HS)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	H(CCCH)	109.1960	0.132	4	109.1960	0.017	4	108.9549	0.531	30	108.9587	0.403	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:2:4:	4:	C-4:C-3:H-1:H-1:	N-3:N-2:C-4:	C-4:	C(CH3)(CNN)(H)2	C(NC[6a]H)(NC[6a])(CCHH)	H(CCCH)	C(CH3)(CNN)(H)2	C(NC[6a]H)(NC[6a])(CCHH)	H(CCCH)	109.0532	0.114	4	109.0532	0.013	4	109.0532	0.013	4	108.9587	0.403	40	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:3:4:	4:	C-4:C-3:H-1:H-1:	C-3:C-3:C-4:	C-4:	C(CCCH)(CCC)(H)2	C(CC[5a]H)(CC[6]O)(CCHH)	H(CCCH)	C(CCCH)(CCC)(H)2	C(CC[5a]H)(CC[6]O)(CCHH)	H(CCCH)	108.4840	0.000	1	108.4840	0.000	1	108.9268	0.073	21	109.2687	0.508	64	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:3:4:	4:	C-4:C-3:H-1:H-1:	C-3:C-3:C-4:	C-4:	C(CCHH)(CCC)(H)2	C(CC[6a]C[4])(CC[6a]H)(CCHH)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CC[6a]C[4])(CC[6a]H)(CCHH)	H(CCCH)	108.9360	0.045	2	108.9360	0.002	2	108.9268	0.073	21	109.2687	0.508	64	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:3:4:	4:	C-4:C-3:H-1:H-1:	C-3:C-3:C-4:	C-4:	C(CCHH)(CCC)(H)2	C(CC[6a]H)(CC[3]O)(CCHH)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CC[6a]H)(CC[3]O)(CCHH)	H(CCCH)	108.8945	0.049	2	108.8945	0.002	2	108.9268	0.073	21	109.2687	0.508	64	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:3:4:	4:	C-4:C-3:H-1:H-1:	C-3:C-3:C-4:	C-4:	C(CCHH)(CCC)(H)2	C(CC[6a]H)(CC[6a]O)(CCHH)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CC[6a]H)(CC[6a]O)(CCHH)	H(CCCH)	108.8290	0.240	10	108.8290	0.058	10	108.9268	0.073	21	109.2687	0.508	64	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:3:4:	4:	C-4:C-3:H-1:H-1:	C-3:C-3:C-4:	C-4:	C(CCHN)(CCC)(H)2	C(CC[6a]N)(CC[6a]O)(CCHH)	H(CCCH)	C(CCHN)(CCC)(H)2	C(CC[6a]N)(CC[6a]O)(CCHH)	H(CCCH)	109.3255	0.026	4	109.3255	0.001	4	108.9268	0.073	21	109.2687	0.508	64	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:3:4:	4:	C-4:C-3:H-1:H-1:	C-3:C-3:C-4:	C-4:	C(CHHO)(CCC)(H)2	C(CC[6a]H)(CC[6a]O)(CCHH)	H(CCCH)	C(CHHO)(CCC)(H)2	C(CC[6a]H)(CC[6a]O)(CCHH)	H(CCCH)	108.8625	0.012	2	108.8625	0.000	2	108.9268	0.073	21	109.2687	0.508	64	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:3:4:	4:	C-4:C-3:H-1:H-1:	C[6]-3:N-3:C-4:	C-4:	C(CC[6]CN)(CC[6]N)(H)2	C(C[6]C[6]N[6])(NC[6a]Co)(CCHH)	H(CCCH)	C(CC[6]CN)(CC[6]N)(H)2	C(C[6]C[6]N[6])(NC[6a]Co)(CCHH)	H(CCCH)	109.2020	0.082	2	109.2020	0.007	2	109.2020	0.007	2	109.2687	0.508	64	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:3:4:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(CC[6a]HN)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	H(CCCH)	C(CC[6a]HN)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	H(CCCH)	108.3912	0.181	4	108.3912	0.033	4	108.3912	0.033	4	109.2687	0.508	64	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:3:4:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(CC[5]CC)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[6a]Cr)(CCHH)	H(CCCH)	C(CC[5]CC)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[6a]Cr)(CCHH)	H(CCCH)	108.6815	0.028	2	108.6815	0.001	2	108.6815	0.001	2	109.2687	0.508	64	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:3:4:	4:	C-4:C-3:H-1:H-1:	N-3:N-3:C-4:	C-4:	C(CCHH)(CNN)(H)2	C(NC[6]H)2(CCHH)	H(CCCH)	C(CCHH)(CNN)(H)2	C(NC[6]H)2(CCHH)	H(CCCH)	108.9550	0.051	2	108.9550	0.003	2	108.9550	0.003	2	109.2687	0.508	64	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:3:4:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(C[5]C[5]2Ti)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]Ti)(CC[5]HH)	H(CC[5]CH)	C(C[5]C[5]2Ti)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]Ti)(CC[5]HH)	H(CC[5]CH)	110.5325	0.902	2	110.5325	0.813	2	110.5325	0.813	2	109.2687	0.508	64	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:3:4:	4:	C[6]-4:C-3:H-1:H-1:	C[5]-3:C[6a]-3:C-4:	C-4:	C(C[6]C[6,6a]C[6]H)(CC[6a]C[5])(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6]HH)	H(CC[6]CH)	C(C[6]C[6,6a]C[6]H)(CC[6a]C[5])(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6]HH)	H(CC[6]CH)	109.1240	0.006	2	109.1240	0.000	2	109.0555	0.006	4	109.2687	0.508	64	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:3:4:	4:	C[6]-4:C-3:H-1:H-1:	C[5]-3:C[6a]-3:C-4:	C-4:	C(C[6]C[6,6a]O[6]H)(CC[6a]C[5])(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6]HH)	H(CC[6]CH)	C(C[6]C[6,6a]O[6]H)(CC[6a]C[5])(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6]HH)	H(CC[6]CH)	108.9870	0.018	2	108.9870	0.000	2	109.0555	0.006	4	109.2687	0.508	64	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:3:4:	4:	P-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(PC[6a]2S)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CHHP)	H(CCHP)	C(PC[6a]2S)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CHHP)	H(CCHP)	108.9950	0.008	2	108.9950	0.000	2	108.9950	0.000	2	109.2687	0.508	64	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:3:4:	4:	P-4:C-3:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(PC[6a]2Ni)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[6a]Ni)(CHHP)	H(CCHP)	C(PC[6a]2Ni)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[6a]Ni)(CHHP)	H(CCHP)	110.1215	0.019	2	110.1215	0.000	2	109.8328	0.148	20	109.2687	0.508	64	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:3:4:	4:	P-4:C-3:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(PC[6a]2Pd)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[6a]Pd)(CHHP)	H(CCHP)	C(PC[6a]2Pd)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[6a]Pd)(CHHP)	H(CCHP)	109.8338	0.406	16	109.8338	0.165	16	109.8328	0.148	20	109.2687	0.508	64	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:3:4:	4:	P-4:C-3:H-1:H-1:	C[6a]-3:N-3:C-4:	C-4:	C(PC[6a]C[6]Pt)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[6a]Pt)(CHHP)	H(CCHP)	C(PC[6a]C[6]Pt)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[6a]Pt)(CHHP)	H(CCHP)	109.5355	0.029	2	109.5355	0.001	2	109.8328	0.148	20	109.2687	0.508	64	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:3:4:	4:	S-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[3]H)(CHHS)	H(CCHS)	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[3]H)(CHHS)	H(CCHS)	108.0045	0.054	2	108.0045	0.003	2	108.1410	0.057	3	109.2687	0.508	64	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:3:4:	4:	S-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CHHS)	H(CCHS)	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CHHS)	H(CCHS)	108.4140	0.000	1	108.4140	0.000	1	108.1410	0.057	3	109.2687	0.508	64	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:3:4:	4:	Si-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(SiC[6a]3)(CC[6a]2)(H)2	C(C[6a]C[6a]2)2(CSiHH)	H(CSiCH)	C(SiC[6a]3)(CC[6a]2)(H)2	C(C[6a]C[6a]2)2(CSiHH)	H(CSiCH)	111.0685	0.180	2	111.0685	0.033	2	111.0685	0.033	2	109.2687	0.508	64	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	B-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(BC[5]HH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CBHH)(O)	H(CBCH)	C(BC[5]HH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CBHH)(O)	H(CBCH)	108.2250	0.629	2	108.2250	0.396	2	108.2250	0.396	2	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:Br-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	C(C[5a]C[5a]N[5a])(CBrCH)(O)	H(CBrCC)	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	C(C[5a]C[5a]N[5a])(CBrCH)(O)	H(CBrCC)	109.8005	0.004	2	109.8005	0.000	2	109.9147	0.309	4	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:Br-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	C(C[5a]C[5a]S[5a])(CBrCH)(O)	H(CBrCC)	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	C(C[5a]C[5a]S[5a])(CBrCH)(O)	H(CBrCC)	110.6900	0.000	1	110.6900	0.000	1	109.9147	0.309	4	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:Br-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[6a]HO)(CC[5a]O)(Br)(H)	C(C[5a]C[5a]N[5a])(CBrCH)(O)	H(CBrCC)	C(CC[6a]HO)(CC[5a]O)(Br)(H)	C(C[5a]C[5a]N[5a])(CBrCH)(O)	H(CBrCC)	109.3680	0.000	1	109.3680	0.000	1	109.9147	0.309	4	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[5a]BrH)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	H(CBrCC)	C(CC[5a]BrH)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	H(CBrCC)	110.3540	0.000	1	110.3540	0.000	1	110.2401	0.276	26	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]BrH)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	H(CBrCC)	C(CC[6a]BrH)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	H(CBrCC)	110.4661	0.306	15	110.4661	0.094	15	110.2401	0.276	26	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]HN)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	H(CBrCC)	C(CC[6a]HN)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	H(CBrCC)	109.6960	0.000	1	109.6960	0.000	1	110.2401	0.276	26	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]HO)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	H(CBrCC)	C(CC[6a]HO)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	H(CBrCC)	109.8540	0.745	7	109.8540	0.555	7	110.2401	0.276	26	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]N[5]H)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	H(CBrCC)	C(CC[6a]N[5]H)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	H(CBrCC)	110.3530	0.000	1	110.3530	0.000	1	110.2401	0.276	26	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CN[5a]HH)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	H(CBrCC)	C(CN[5a]HH)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	H(CBrCC)	109.8690	0.000	1	109.8690	0.000	1	110.2401	0.276	26	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:Br-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]BrH)(CNO)(Br)(H)	C(NC[6a]C)(CBrCH)(O)	H(CBrCC)	C(CC[6a]BrH)(CNO)(Br)(H)	C(NC[6a]C)(CBrCH)(O)	H(CBrCC)	110.7050	0.000	1	110.7050	0.000	1	109.7055	1.998	2	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:Br-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CNO)(Br)(H)	C(NC[6a]C)(CBrCH)(O)	H(CBrCC)	C(CC[6a]HH)(CNO)(Br)(H)	C(NC[6a]C)(CBrCH)(O)	H(CBrCC)	108.7060	0.000	1	108.7060	0.000	1	109.7055	1.998	2	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:Cl-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[6a]CH)(CC[5a]O)(Cl)(H)	C(C[5a]N[5a]2)(CClCH)(O)	H(CClCC)	C(CC[6a]CH)(CC[5a]O)(Cl)(H)	C(C[5a]N[5a]2)(CClCH)(O)	H(CClCC)	109.1440	0.000	1	109.1440	0.000	1	109.1440	0.000	1	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]HN)(CC[6a]O)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(O)	H(CClCC)	C(CC[6a]HN)(CC[6a]O)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(O)	H(CClCC)	109.9770	0.000	1	109.9770	0.000	1	109.7710	0.085	2	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]HS)(CC[6a]O)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(O)	H(CClCC)	C(CC[6a]HS)(CC[6a]O)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(O)	H(CClCC)	109.5650	0.000	1	109.5650	0.000	1	109.7710	0.085	2	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:Cl-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CNO)(Cl)(H)	C(NC[6]H)(CClCH)(O)	H(CClCC)	C(CCHH)(CNO)(Cl)(H)	C(NC[6]H)(CClCH)(O)	H(CClCC)	109.3770	0.000	1	109.3770	0.000	1	109.8918	0.121	4	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:Cl-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]BrH)(CNO)(Cl)(H)	C(NC[6a]H)(CClCH)(O)	H(CClCC)	C(CC[6a]BrH)(CNO)(Cl)(H)	C(NC[6a]H)(CClCH)(O)	H(CClCC)	110.0280	0.055	2	110.0280	0.003	2	109.8918	0.121	4	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:Cl-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HO)(CNO)(Cl)(H)	C(NC[6a]C)(CClCH)(O)	H(CClCC)	C(CC[6a]HO)(CNO)(Cl)(H)	C(NC[6a]C)(CClCH)(O)	H(CClCC)	110.1340	0.000	1	110.1340	0.000	1	109.8918	0.121	4	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:Cl-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6]HN)(CN[5]O)(Cl)(H)	C(N[5]C[5,6a]C[5])(CClCH)(O)	H(CClCC)	C(CC[6]HN)(CN[5]O)(Cl)(H)	C(N[5]C[5,6a]C[5])(CClCH)(O)	H(CClCC)	109.1495	0.146	2	109.1495	0.021	2	108.9192	0.111	6	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:Cl-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HN)(CN[5]O)(Cl)(H)	C(N[5]C[5,6a]C[5])(CClCH)(O)	H(CClCC)	C(CC[6a]HN)(CN[5]O)(Cl)(H)	C(N[5]C[5,6a]C[5])(CClCH)(O)	H(CClCC)	108.8040	0.353	4	108.8040	0.125	4	108.9192	0.111	6	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:F-1:H-1:	C-3:C-4:H-1:	C-4:	C(CHHO)(CCH)(F)(H)	C(CC[6a]H)(CCFH)(H)	H(CCCF)	C(CHHO)(CCH)(F)(H)	C(CC[6a]H)(CCFH)(H)	H(CCCF)	108.8230	0.226	5	108.8230	0.051	5	108.8230	0.051	5	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:F-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]2O)(CC[6a]O)(F)(H)	C(C[6a]C[6a]2)(CCFH)(O)	H(CCCF)	C(CC[6a]2O)(CC[6a]O)(F)(H)	C(C[6a]C[6a]2)(CCFH)(O)	H(CCCF)	110.0610	0.000	1	110.0610	0.000	1	110.0610	0.000	1	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:F-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CC[6a]CH)(CN[6]O)(F)(H)	C(N[6]C[6]2)(CCFH)(O)	H(CCCF)	C(CC[6a]CH)(CN[6]O)(F)(H)	C(N[6]C[6]2)(CCFH)(O)	H(CCCF)	111.3240	0.000	1	111.3240	0.000	1	111.3240	0.000	1	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:Br-1:	C-4:	C(CCHH)(CBrC)(H)2	C(CC[6a]C)(CCHH)(Br)	H(CCCH)	C(CCHH)(CBrC)(H)2	C(CC[6a]C)(CCHH)(Br)	H(CCCH)	109.2755	0.018	2	109.2755	0.000	2	109.2755	0.000	2	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CC3)(CCH)(H)2	C(CC[5]C)(CCHH)(H)	H(CCCH)	C(CC3)(CCH)(H)2	C(CC[5]C)(CCHH)(H)	H(CCCH)	108.0365	0.018	2	108.0365	0.000	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CC3)(CCH)(H)2	C(CC[5]H)(CCHH)(H)	H(CCCH)	C(CC3)(CCH)(H)2	C(CC[5]H)(CCHH)(H)	H(CCCH)	108.8076	0.325	7	108.8076	0.105	7	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CC3)(CCH)(H)2	C(CC[5a]C[6a])(CCHH)(H)	H(CCCH)	C(CC3)(CCH)(H)2	C(CC[5a]C[6a])(CCHH)(H)	H(CCCH)	108.1795	0.009	2	108.1795	0.000	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CC3)(CCH)(H)2	C(CC[6]C)(CCHH)(H)	H(CCCH)	C(CC3)(CCH)(H)2	C(CC[6]C)(CCHH)(H)	H(CCCH)	109.0890	0.000	1	109.0890	0.000	1	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CC3)(CCH)(H)2	C(CC[6a]C)(CCHH)(H)	H(CCCH)	C(CC3)(CCH)(H)2	C(CC[6a]C)(CCHH)(H)	H(CCCH)	108.8416	0.439	8	108.8416	0.193	8	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CC3)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	C(CC3)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	108.5332	1.211	8	108.5332	1.468	8	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCCH)(CCH)(H)2	C(CC[6]C)(CCHH)(H)	H(CCCH)	C(CCCH)(CCH)(H)2	C(CC[6]C)(CCHH)(H)	H(CCCH)	108.7125	0.029	2	108.7125	0.001	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCCH)(CCH)(H)2	C(CC[6]H)(CCHH)(H)	H(CCCH)	C(CCCH)(CCH)(H)2	C(CC[6]H)(CCHH)(H)	H(CCCH)	108.7776	0.269	18	108.7776	0.072	18	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCCH)(CCH)(H)2	C(CC[6a]B)(CCHH)(H)	H(CCCH)	C(CCCH)(CCH)(H)2	C(CC[6a]B)(CCHH)(H)	H(CCCH)	108.6295	0.006	2	108.6295	0.000	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCCN)(CCH)(H)2	C(CC[6a]C)(CCHH)(H)	H(CCCH)	C(CCCN)(CCH)(H)2	C(CC[6a]C)(CCHH)(H)	H(CCCH)	108.4030	0.060	4	108.4030	0.004	4	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCCN)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	C(CCCN)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	110.0422	1.071	4	110.0422	1.147	4	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCCO)(CCH)(H)2	C(CC[5]C)(CCHH)(H)	H(CCCH)	C(CCCO)(CCH)(H)2	C(CC[5]C)(CCHH)(H)	H(CCCH)	108.6600	0.017	2	108.6600	0.000	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCCO)(CCH)(H)2	C(CC[5]H)(CCHH)(H)	H(CCCH)	C(CCCO)(CCH)(H)2	C(CC[5]H)(CCHH)(H)	H(CCCH)	108.7110	0.013	2	108.7110	0.000	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CB[5]2)(CCHH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CB[5]2)(CCHH)(H)	H(CCCH)	109.0210	0.018	2	109.0210	0.000	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CB[6a]B[5])(CCHH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CB[6a]B[5])(CCHH)(H)	H(CCCH)	108.5880	0.000	1	108.5880	0.000	1	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CC[3]H)(CCHH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CC[3]H)(CCHH)(H)	H(CCCH)	108.8975	0.008	2	108.8975	0.000	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CC[3]Si)(CCHH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CC[3]Si)(CCHH)(H)	H(CCCH)	108.6315	0.062	4	108.6315	0.004	4	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CC[4]H)(CCHH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CC[4]H)(CCHH)(H)	H(CCCH)	108.8840	0.016	2	108.8840	0.000	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CC[5,5,6]H)(CCHH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CC[5,5,6]H)(CCHH)(H)	H(CCCH)	107.7305	0.052	2	107.7305	0.003	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CC[5,5]H)(CCHH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CC[5,5]H)(CCHH)(H)	H(CCCH)	109.0480	0.006	2	109.0480	0.000	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CC[5,6]N)(CCHH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CC[5,6]N)(CCHH)(H)	H(CCCH)	108.5380	0.000	1	108.5380	0.000	1	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CC[5]C)(CCHH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CC[5]C)(CCHH)(H)	H(CCCH)	108.6976	0.660	12	108.6976	0.435	12	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CC[5]H)(CCHH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CC[5]H)(CCHH)(H)	H(CCCH)	108.5524	1.197	18	108.5524	1.433	18	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CC[6]C)(CCHH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CC[6]C)(CCHH)(H)	H(CCCH)	109.0000	0.064	4	109.0000	0.004	4	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CC[6]H)(CCHH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CC[6]H)(CCHH)(H)	H(CCCH)	108.9934	0.723	33	108.9934	0.523	33	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CC[6a]2)(CCHH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CC[6a]2)(CCHH)(H)	H(CCCH)	109.3746	0.273	14	109.3746	0.074	14	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CC[6a]B)(CCHH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CC[6a]B)(CCHH)(H)	H(CCCH)	108.9967	0.451	6	108.9967	0.203	6	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CC[6a]C)(CCHH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CC[6a]C)(CCHH)(H)	H(CCCH)	108.8847	0.543	15	108.8847	0.295	15	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	109.0255	0.973	32	109.0255	0.946	32	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CC[6a]N)(CCHH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CC[6a]N)(CCHH)(H)	H(CCCH)	108.4940	0.000	1	108.4940	0.000	1	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CN[5]C)(CCHH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CN[5]C)(CCHH)(H)	H(CCCH)	108.8325	2.210	2	108.8325	4.883	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CN[6]H)(CCHH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CN[6]H)(CCHH)(H)	H(CCCH)	108.9880	0.011	2	108.9880	0.000	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CS[6]C)(CCHH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CS[6]C)(CCHH)(H)	H(CCCH)	108.5000	0.008	2	108.5000	0.000	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCHO)(CCH)(H)2	C(CC[6]C)(CCHH)(H)	H(CCCH)	C(CCHO)(CCH)(H)2	C(CC[6]C)(CCHH)(H)	H(CCCH)	109.3384	0.174	10	109.3384	0.030	10	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CCHO)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	C(CCHO)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	109.1347	1.656	6	109.1347	2.744	6	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CC[5,5]CH)(CCH)(H)2	C(CC[6]H)(CCHH)(H)	H(CCCH)	C(CC[5,5]CH)(CCH)(H)2	C(CC[6]H)(CCHH)(H)	H(CCCH)	108.4825	0.005	2	108.4825	0.000	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CC[5]CH)(CCH)(H)2	C(CC[5]H)(CCHH)(H)	H(CCCH)	C(CC[5]CH)(CCH)(H)2	C(CC[5]H)(CCHH)(H)	H(CCCH)	107.8280	0.013	2	107.8280	0.000	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CC[5]CH)(CCH)(H)2	C(CC[6]H)(CCHH)(H)	H(CCCH)	C(CC[5]CH)(CCH)(H)2	C(CC[6]H)(CCHH)(H)	H(CCCH)	108.8070	0.000	1	108.8070	0.000	1	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CC[5]HH)(CCH)(H)2	C(CC[5]C)(CCHH)(H)	H(CCCH)	C(CC[5]HH)(CCH)(H)2	C(CC[5]C)(CCHH)(H)	H(CCCH)	107.1725	0.505	4	107.1725	0.255	4	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CC[6]HH)(CCH)(H)2	C(CC[5]C)(CCHH)(H)	H(CCCH)	C(CC[6]HH)(CCH)(H)2	C(CC[5]C)(CCHH)(H)	H(CCCH)	111.8695	2.279	2	111.8695	5.194	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CC[6]HH)(CCH)(H)2	C(CC[6]H)(CCHH)(H)	H(CCCH)	C(CC[6]HH)(CCH)(H)2	C(CC[6]H)(CCHH)(H)	H(CCCH)	108.2668	1.052	8	108.2668	1.107	8	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CC[6a]CC)(CCH)(H)2	C(CC[5]H)(CCHH)(H)	H(CCCH)	C(CC[6a]CC)(CCH)(H)2	C(CC[5]H)(CCHH)(H)	H(CCCH)	109.0768	0.103	11	109.0768	0.011	11	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CC[6a]CO)(CCH)(H)2	C(CN[5]H)(CCHH)(H)	H(CCCH)	C(CC[6a]CO)(CCH)(H)2	C(CN[5]H)(CCHH)(H)	H(CCCH)	108.7747	0.208	9	108.7747	0.043	9	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CC[6a]HH)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	C(CC[6a]HH)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	108.8690	0.000	1	108.8690	0.000	1	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CC[6a]HH)(CCH)(H)2	C(CN[5]N)(CCHH)(H)	H(CCCH)	C(CC[6a]HH)(CCH)(H)2	C(CN[5]N)(CCHH)(H)	H(CCCH)	109.3335	0.012	2	109.3335	0.000	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CC[6a]HN)(CCH)(H)2	C(CC[6]H)(CCHH)(H)	H(CCCH)	C(CC[6a]HN)(CCH)(H)2	C(CC[6]H)(CCHH)(H)	H(CCCH)	109.4030	1.018	2	109.4030	1.037	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CC[6a]HN)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	C(CC[6a]HN)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	109.2115	0.026	2	109.2115	0.001	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CC[6a]N[5]C)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	C(CC[6a]N[5]C)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	109.1930	0.062	2	109.1930	0.004	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CF3)(CCH)(H)2	C(CC[6a]N)(CCHH)(H)	H(CCCH)	C(CF3)(CCH)(H)2	C(CC[6a]N)(CCHH)(H)	H(CCCH)	109.0170	0.020	2	109.0170	0.000	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CH3)(CCH)(H)2	C(CC[5]C)(CCHH)(H)	H(CCCH)	C(CH3)(CCH)(H)2	C(CC[5]C)(CCHH)(H)	H(CCCH)	109.2050	0.011	2	109.2050	0.000	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CH3)(CCH)(H)2	C(CC[5]H)(CCHH)(H)	H(CCCH)	C(CH3)(CCH)(H)2	C(CC[5]H)(CCHH)(H)	H(CCCH)	108.5110	0.000	1	108.5110	0.000	1	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CH3)(CCH)(H)2	C(CC[5a]H)(CCHH)(H)	H(CCCH)	C(CH3)(CCH)(H)2	C(CC[5a]H)(CCHH)(H)	H(CCCH)	109.2800	0.099	4	109.2800	0.010	4	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CH3)(CCH)(H)2	C(CC[6]C)(CCHH)(H)	H(CCCH)	C(CH3)(CCH)(H)2	C(CC[6]C)(CCHH)(H)	H(CCCH)	109.2035	0.040	2	109.2035	0.002	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CH3)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	C(CH3)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	109.6920	1.061	4	109.6920	1.127	4	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CH3)(CCH)(H)2	C(CN[5]C)(CCHH)(H)	H(CCCH)	C(CH3)(CCH)(H)2	C(CN[5]C)(CCHH)(H)	H(CCCH)	109.2790	0.034	2	109.2790	0.001	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CH3)(CCH)(H)2	C(CN[5]H)(CCHH)(H)	H(CCCH)	C(CH3)(CCH)(H)2	C(CN[5]H)(CCHH)(H)	H(CCCH)	107.9785	0.040	2	107.9785	0.002	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CHHN)(CCH)(H)2	C(CC[5]H)(CCHH)(H)	H(CCCH)	C(CHHN)(CCH)(H)2	C(CC[5]H)(CCHH)(H)	H(CCCH)	108.5995	0.317	2	108.5995	0.101	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CHHN)(CCH)(H)2	C(CC[6]H)(CCHH)(H)	H(CCCH)	C(CHHN)(CCH)(H)2	C(CC[6]H)(CCHH)(H)	H(CCCH)	108.6870	0.004	2	108.6870	0.000	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CHHN)(CCH)(H)2	C(CC[6a]2)(CCHH)(H)	H(CCCH)	C(CHHN)(CCH)(H)2	C(CC[6a]2)(CCHH)(H)	H(CCCH)	109.3865	0.446	11	109.3865	0.199	11	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CHHN)(CCH)(H)2	C(CC[6a]C)(CCHH)(H)	H(CCCH)	C(CHHN)(CCH)(H)2	C(CC[6a]C)(CCHH)(H)	H(CCCH)	109.3810	1.068	2	109.3810	1.140	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CHHN)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	C(CHHN)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	108.6973	0.512	3	108.6973	0.262	3	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CHHO)(CCH)(H)2	C(CC[6a]C)(CCHH)(H)	H(CCCH)	C(CHHO)(CCH)(H)2	C(CC[6a]C)(CCHH)(H)	H(CCCH)	109.0520	0.052	4	109.0520	0.003	4	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CHHS)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	C(CHHS)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	109.3317	0.123	4	109.3317	0.015	4	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CN[5]HH)(CCH)(H)2	C(CB[5]Br)(CCHH)(H)	H(CCCH)	C(CN[5]HH)(CCH)(H)2	C(CB[5]Br)(CCHH)(H)	H(CCCH)	108.9070	0.014	2	108.9070	0.000	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CN[5a]HH)(CCH)(H)2	C(CC[6a]C)(CCHH)(H)	H(CCCH)	C(CN[5a]HH)(CCH)(H)2	C(CC[6a]C)(CCHH)(H)	H(CCCH)	109.4800	0.011	2	109.4800	0.000	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CN[6]CH)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	C(CN[6]CH)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	H(CCCH)	109.7980	0.004	2	109.7980	0.000	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(CN[6]HH)(CCH)(H)2	C(CC[6a]2)(CCHH)(H)	H(CCCH)	C(CN[6]HH)(CCH)(H)2	C(CC[6a]2)(CCHH)(H)	H(CCCH)	109.7560	0.016	2	109.7560	0.000	2	108.9282	0.634	338	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:I-1:	C-4:	C(CCHH)(CCI)(H)2	C(CC[6a]O)(CCHH)(I)	H(CCCH)	C(CCHH)(CCI)(H)2	C(CC[6a]O)(CCHH)(I)	H(CCCH)	109.1955	0.090	2	109.1955	0.008	2	109.1955	0.008	2	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CC3)(CCO)(H)2	C(CC[6a]O)(CCHH)(O)	H(CCCH)	C(CC3)(CCO)(H)2	C(CC[6a]O)(CCHH)(O)	H(CCCH)	107.8455	0.008	2	107.8455	0.000	2	108.6525	3.934	26	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CC[5]C)(CCHH)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CC[5]C)(CCHH)(O)	H(CCCH)	107.7502	3.791	6	107.7502	14.374	6	108.6525	3.934	26	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CC[6]H)(CCHH)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CC[6]H)(CCHH)(O)	H(CCCH)	109.6560	0.020	2	109.6560	0.000	2	108.6525	3.934	26	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CC[6a]N)(CCHH)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CC[6a]N)(CCHH)(O)	H(CCCH)	108.7820	0.017	2	108.7820	0.000	2	108.6525	3.934	26	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CC[5a]CH)(CCO)(H)2	C(CC[6a]N)(CCHH)(O)	H(CCCH)	C(CC[5a]CH)(CCO)(H)2	C(CC[6a]N)(CCHH)(O)	H(CCCH)	109.2225	3.983	2	109.2225	15.865	2	108.6525	3.934	26	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CC[6a]C[5]H)(CCO)(H)2	C(CC[5]C)(CCHH)(O)	H(CCCH)	C(CC[6a]C[5]H)(CCO)(H)2	C(CC[5]C)(CCHH)(O)	H(CCCH)	108.8245	0.025	2	108.8245	0.001	2	108.6525	3.934	26	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CH3)(CCO)(H)2	C(CC[5]C)(CCHH)(O)	H(CCCH)	C(CH3)(CCO)(H)2	C(CC[5]C)(CCHH)(O)	H(CCCH)	109.0445	0.021	2	109.0445	0.000	2	108.6525	3.934	26	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CH3)(CCO)(H)2	C(CC[5a]C)(CCHH)(O)	H(CCCH)	C(CH3)(CCO)(H)2	C(CC[5a]C)(CCHH)(O)	H(CCCH)	108.8485	0.269	4	108.8485	0.072	4	108.6525	3.934	26	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CH3)(CCO)(H)2	C(CC[6]C)(CCHH)(O)	H(CCCH)	C(CH3)(CCO)(H)2	C(CC[6]C)(CCHH)(O)	H(CCCH)	108.9333	0.033	3	108.9333	0.001	3	108.6525	3.934	26	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:O-1:	C-4:	C(CH3)(CCO)(H)2	C(CN[4]C)(CCHH)(O)	H(CCCH)	C(CH3)(CCO)(H)2	C(CN[4]C)(CCHH)(O)	H(CCCH)	109.5190	0.000	1	109.5190	0.000	1	108.6525	3.934	26	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[4]-3:C-4:Cl-1:	C-4:	C(CC[6a]HH)(CC[4]Cl)(H)2	C(C[4]C[4]2)(CCHH)(Cl)	H(CCCH)	C(CC[6a]HH)(CC[4]Cl)(H)2	C(C[4]C[4]2)(CCHH)(Cl)	H(CCCH)	108.7350	0.892	2	108.7350	0.796	2	108.7350	0.796	2	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[4]-3:C-4:H-1:	C-4:	C(CC[6a]HN)(CC[4]H)(H)2	C(C[4]C[4]2)(CCHH)(H)	H(CCCH)	C(CC[6a]HN)(CC[4]H)(H)2	C(C[4]C[4]2)(CCHH)(H)	H(CCCH)	108.6050	0.017	2	108.6050	0.000	2	108.6050	0.000	2	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[5]HH)(CC[5]H)(H)2	C(C[5]C[5]2)(CCHH)(H)	H(CCCH)	C(CC[5]HH)(CC[5]H)(H)2	C(C[5]C[5]2)(CCHH)(H)	H(CCCH)	106.5980	0.010	2	106.5980	0.000	2	106.5980	0.000	2	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:O-1:	C-4:	C(CC[5a]CH)(CC[5]O)(H)2	C(C[5]N[5]2)(CCHH)(O)	H(CCCH)	C(CC[5a]CH)(CC[5]O)(H)2	C(C[5]N[5]2)(CCHH)(O)	H(CCCH)	108.8410	0.028	2	108.8410	0.001	2	107.6963	4.632	6	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CC[5]O)(H)2	C(C[5]N[5]2)(CCHH)(O)	H(CCCH)	C(CC[6a]HH)(CC[5]O)(H)2	C(C[5]N[5]2)(CCHH)(O)	H(CCCH)	109.3165	0.021	2	109.3165	0.000	2	107.6963	4.632	6	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:O-1:	C-4:	C(CC[6a]IrH)(CC[5]O)(H)2	C(C[5]N[5]2)(CCHH)(O)	H(CCCH)	C(CC[6a]IrH)(CC[5]O)(H)2	C(C[5]N[5]2)(CCHH)(O)	H(CCCH)	104.9315	0.028	2	104.9315	0.001	2	107.6963	4.632	6	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5]CH)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	H(CCCH)	C(CC[5]CH)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	H(CCCH)	109.2455	0.016	2	109.2455	0.000	2	109.0851	1.107	79	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5]CH)(CC[5a]O)(H)2	C(C[5a]N[5a]2)(CCHH)(O)	H(CCCH)	C(CC[5]CH)(CC[5a]O)(H)2	C(C[5a]N[5a]2)(CCHH)(O)	H(CCCH)	108.8690	0.033	4	108.8690	0.001	4	109.0851	1.107	79	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5]HH)(CC[5a]O)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	H(CCCH)	C(CC[5]HH)(CC[5a]O)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	H(CCCH)	109.2580	0.064	3	109.2580	0.004	3	109.0851	1.107	79	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5]HH)(CC[5a]O)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(O)	H(CCCH)	C(CC[5]HH)(CC[5a]O)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(O)	H(CCCH)	109.1690	0.000	1	109.1690	0.000	1	109.0851	1.107	79	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]CH)(CC[5a]O)(H)2	C(C[5a]N[5a]2)(CCHH)(O)	H(CCCH)	C(CC[5a]CH)(CC[5a]O)(H)2	C(C[5a]N[5a]2)(CCHH)(O)	H(CCCH)	108.8218	0.192	4	108.8218	0.037	4	109.0851	1.107	79	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]C[5]H)(CC[5a]O)(H)2	C(C[5a]N[5a]2)(CCHH)(O)	H(CCCH)	C(CC[5a]C[5]H)(CC[5a]O)(H)2	C(C[5a]N[5a]2)(CCHH)(O)	H(CCCH)	109.0255	0.105	4	109.0255	0.011	4	109.0851	1.107	79	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]C[6a]H)(CC[5a]O)(H)2	C(C[5a]N[5a]2)(CCHH)(O)	H(CCCH)	C(CC[5a]C[6a]H)(CC[5a]O)(H)2	C(C[5a]N[5a]2)(CCHH)(O)	H(CCCH)	109.5460	0.018	2	109.5460	0.000	2	109.0851	1.107	79	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]HN)(CC[5a]O)(H)2	C(C[5a]N[5a]2)(CCHH)(O)	H(CCCH)	C(CC[5a]HN)(CC[5a]O)(H)2	C(C[5a]N[5a]2)(CCHH)(O)	H(CCCH)	109.1360	0.203	4	109.1360	0.041	4	109.0851	1.107	79	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[5a]HS)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	H(CCCH)	C(CC[5a]HS)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	H(CCCH)	110.3775	8.728	2	110.3775	76.175	2	109.0851	1.107	79	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[6]CH)(CC[5a]O)(H)2	C(C[5a]N[5a]2)(CCHH)(O)	H(CCCH)	C(CC[6]CH)(CC[5a]O)(H)2	C(C[5a]N[5a]2)(CCHH)(O)	H(CCCH)	108.6175	0.013	2	108.6175	0.000	2	109.0851	1.107	79	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[6]HO)(CC[5a]O)(H)2	C(C[5a]C[5a]O[5a])(CCHH)(O)	H(CCCH)	C(CC[6]HO)(CC[5a]O)(H)2	C(C[5a]C[5a]O[5a])(CCHH)(O)	H(CCCH)	108.9780	0.091	2	108.9780	0.008	2	109.0851	1.107	79	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[6a]CC)(CC[5a]O)(H)2	C(C[5a]N[5a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]CC)(CC[5a]O)(H)2	C(C[5a]N[5a]2)(CCHH)(O)	H(CCCH)	108.5915	0.016	2	108.5915	0.000	2	109.0851	1.107	79	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[6a]CC)(CC[5a]O)(H)2	C(C[5a]N[5a]S[5a])(CCHH)(O)	H(CCCH)	C(CC[6a]CC)(CC[5a]O)(H)2	C(C[5a]N[5a]S[5a])(CCHH)(O)	H(CCCH)	108.8953	0.133	3	108.8953	0.018	3	109.0851	1.107	79	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[6a]CH)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	H(CCCH)	C(CC[6a]CH)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	H(CCCH)	108.9894	0.207	17	108.9894	0.043	17	109.0851	1.107	79	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[6a]CH)(CC[5a]O)(H)2	C(C[5a]N[5a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]CH)(CC[5a]O)(H)2	C(C[5a]N[5a]2)(CCHH)(O)	H(CCCH)	109.3006	0.362	8	109.3006	0.131	8	109.0851	1.107	79	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[6a]CH)(CC[5a]O)(H)2	C(C[5a]N[5a]S[5a])(CCHH)(O)	H(CCCH)	C(CC[6a]CH)(CC[5a]O)(H)2	C(C[5a]N[5a]S[5a])(CCHH)(O)	H(CCCH)	108.9680	0.007	2	108.9680	0.000	2	109.0851	1.107	79	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[6a]C[5]H)(CC[5a]O)(H)2	C(C[5a]N[5a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]C[5]H)(CC[5a]O)(H)2	C(C[5a]N[5a]2)(CCHH)(O)	H(CCCH)	109.3590	0.000	1	109.3590	0.000	1	109.0851	1.107	79	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[6a]C[6]H)(CC[5a]O)(H)2	C(C[5a]N[5a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]C[6]H)(CC[5a]O)(H)2	C(C[5a]N[5a]2)(CCHH)(O)	H(CCCH)	109.1300	0.045	2	109.1300	0.002	2	109.0851	1.107	79	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CC[5a]O)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	H(CCCH)	C(CC[6a]HH)(CC[5a]O)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	H(CCCH)	108.9351	0.339	10	108.9351	0.115	10	109.0851	1.107	79	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[6a]HO)(CC[5a]O)(H)2	C(C[5a]C[5a]O[5a])(CCHH)(O)	H(CCCH)	C(CC[6a]HO)(CC[5a]O)(H)2	C(C[5a]C[5a]O[5a])(CCHH)(O)	H(CCCH)	109.1915	0.029	2	109.1915	0.001	2	109.0851	1.107	79	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CN[6]HH)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	H(CCCH)	C(CN[6]HH)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	H(CCCH)	109.7310	0.089	2	109.7310	0.008	2	109.0851	1.107	79	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(CC[6]HH)(CC[6]H)(H)2	C(C[6]C[6]2)(CCHH)(H)	H(CCCH)	C(CC[6]HH)(CC[6]H)(H)2	C(C[6]C[6]2)(CCHH)(H)	H(CCCH)	104.1955	4.762	2	104.1955	22.680	2	104.1955	22.680	2	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:O-1:	C-4:	C(CC[6]HH)(CC[6]O)(H)2	C(C[6]C[6]2)(CCHH)(O)	H(CCCH)	C(CC[6]HH)(CC[6]O)(H)2	C(C[6]C[6]2)(CCHH)(O)	H(CCCH)	108.6655	0.030	2	108.6655	0.001	2	108.7428	1.355	12	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:O-1:	C-4:	C(CC[6a]C[6]H)(CC[6]O)(H)2	C(C[6]C[6]N[6])(CCHH)(O)	H(CCCH)	C(CC[6a]C[6]H)(CC[6]O)(H)2	C(C[6]C[6]N[6])(CCHH)(O)	H(CCCH)	108.8757	0.153	4	108.8757	0.023	4	108.7428	1.355	12	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CC[6]O)(H)2	C(C[6]C[5,6]C[6])(CCHH)(O)	H(CCCH)	C(CC[6a]HH)(CC[6]O)(H)2	C(C[6]C[5,6]C[6])(CCHH)(O)	H(CCCH)	109.0220	0.034	2	109.0220	0.001	2	108.7428	1.355	12	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CC[6]O)(H)2	C(C[6]C[6]2)(CCHH)(O)	H(CCCH)	C(CC[6a]HH)(CC[6]O)(H)2	C(C[6]C[6]2)(CCHH)(O)	H(CCCH)	108.5087	2.189	4	108.5087	4.791	4	108.7428	1.355	12	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:	C-4:	C(CC[6a]HH)(CC[6a]H)(H)2	C(C[6a]C[6a]2)(CCHH)(H)	H(CCCH)	C(CC[6a]HH)(CC[6a]H)(H)2	C(C[6a]C[6a]2)(CCHH)(H)	H(CCCH)	101.3746	7.827	2	101.3746	61.259	2	101.3746	61.259	2	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[5,5]HH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[5,5]HH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	109.1325	0.032	2	109.1325	0.001	2	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[5,6]HH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[5,6]HH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.9380	0.034	4	108.9380	0.001	4	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[5]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[5]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	109.0765	1.089	23	109.0765	1.185	23	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[5]HH)(CC[6a]O)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(O)	H(CCCH)	C(CC[5]HH)(CC[6a]O)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(O)	H(CCCH)	108.8520	0.000	1	108.8520	0.000	1	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[5]HH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[5]HH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.9339	0.315	12	108.9339	0.099	12	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[5]HO)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[5]HO)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.8357	0.021	4	108.8357	0.000	4	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[5]HP)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[5]HP)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.9825	0.064	2	108.9825	0.004	2	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[5]HS)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[5]HS)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.6043	0.293	4	108.6043	0.086	4	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[5a]CC)(CC[6a]O)(H)2	C(C[6a]C[6a]N[6a])(CCHH)(O)	H(CCCH)	C(CC[5a]CC)(CC[6a]O)(H)2	C(C[6a]C[6a]N[6a])(CCHH)(O)	H(CCCH)	108.1925	0.035	2	108.1925	0.001	2	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[5a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[5a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.6109	0.657	16	108.6109	0.431	16	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[5a]C[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]N[6a])(CCHH)(O)	H(CCCH)	C(CC[5a]C[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]N[6a])(CCHH)(O)	H(CCCH)	109.1300	0.018	2	109.1300	0.000	2	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[5a]C[6a]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[5a]C[6a]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.5865	0.030	4	108.5865	0.001	4	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[5a]C[6a]H)(CC[6a]O)(H)2	C(C[6a]C[6a]N[6a])(CCHH)(O)	H(CCCH)	C(CC[5a]C[6a]H)(CC[6a]O)(H)2	C(C[6a]C[6a]N[6a])(CCHH)(O)	H(CCCH)	108.4700	0.013	2	108.4700	0.000	2	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[5a]N[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[5a]N[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	109.2460	0.098	2	109.2460	0.010	2	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6]2H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6]2H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.5090	0.030	2	108.5090	0.001	2	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6]HH)(CC[6a]O)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(O)	H(CCCH)	C(CC[6]HH)(CC[6a]O)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(O)	H(CCCH)	108.4555	0.023	2	108.4555	0.001	2	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6]HH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6]HH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	109.1121	0.956	34	109.1121	0.915	34	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6]HO)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6]HO)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.7750	0.035	2	108.7750	0.001	2	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6]HP)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6]HP)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	109.0177	0.364	4	109.0177	0.132	4	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]2H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]2H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.9688	0.084	9	108.9688	0.007	9	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]CC)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]CC)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	109.2166	0.305	5	109.2166	0.093	5	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]CC)(CC[6a]O)(H)2	C(C[6a]C[6a]N[6a])(CCHH)(O)	H(CCCH)	C(CC[6a]CC)(CC[6a]O)(H)2	C(C[6a]C[6a]N[6a])(CCHH)(O)	H(CCCH)	108.0965	0.746	4	108.0965	0.556	4	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.6859	0.803	120	108.6859	0.645	120	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]N[6a])(CCHH)(O)	H(CCCH)	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]N[6a])(CCHH)(O)	H(CCCH)	108.8272	1.460	22	108.8272	2.132	22	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]CO)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]CO)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	106.5725	0.039	2	106.5725	0.002	2	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]CP)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]CP)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.0450	0.017	2	108.0450	0.000	2	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.8481	0.244	22	108.8481	0.060	22	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.5220	0.880	25	108.5220	0.775	25	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]N[6a])(CCHH)(O)	H(CCCH)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]N[6a])(CCHH)(O)	H(CCCH)	109.3727	0.073	4	109.3727	0.005	4	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]HH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	109.0278	0.659	24	109.0278	0.435	24	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]HN)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]HN)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.3339	1.663	13	108.3339	2.766	13	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]HN)(CC[6a]O)(H)2	C(C[6a]C[6a]N[6a])(CCHH)(O)	H(CCCH)	C(CC[6a]HN)(CC[6a]O)(H)2	C(C[6a]C[6a]N[6a])(CCHH)(O)	H(CCCH)	109.2385	0.016	2	109.2385	0.000	2	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]HO)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]HO)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.4477	1.431	14	108.4477	2.049	14	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]HP)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]HP)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.9170	0.331	42	108.9170	0.109	42	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]HS)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]HS)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	109.0097	0.029	3	109.0097	0.001	3	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]N[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]N[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.9295	0.244	36	108.9295	0.060	36	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]N[5a]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]N[5a]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.7440	0.017	4	108.7440	0.000	4	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]N[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]N[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.7735	0.006	2	108.7735	0.000	2	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CN[5]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CN[5]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.8708	1.133	4	108.8708	1.284	4	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CN[5]HH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CN[5]HH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.7698	1.090	29	108.7698	1.188	29	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CN[5a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CN[5a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.4913	0.228	4	108.4913	0.052	4	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CN[5a]HH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CN[5a]HH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.9384	0.547	69	108.9384	0.300	69	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CN[6]HH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	C(CN[6]HH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	H(CCCH)	108.3595	0.352	11	108.3595	0.124	11	108.8020	0.643	596	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:H-1:	C-4:	C(CCHH)(CHN)(H)2	C(NC[6]O)(CCHH)(H)	H(CCCH)	C(CCHH)(CHN)(H)2	C(NC[6]O)(CCHH)(H)	H(CCCH)	109.1910	0.014	2	109.1910	0.000	2	109.1910	0.000	2	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CB[5]CH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CB[5]CH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	109.2172	0.032	5	109.2172	0.001	5	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CBrHH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CBrHH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	109.2660	0.034	2	109.2660	0.001	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC3)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CC3)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	108.1736	1.655	12	108.1736	2.739	12	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC3)(CNO)(H)2	C(NC[6a]Pd)(CCHH)(O)	H(CCCH)	C(CC3)(CNO)(H)2	C(NC[6a]Pd)(CCHH)(O)	H(CCCH)	107.3665	0.026	2	107.3665	0.001	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCCH)(CNO)(H)2	C(NC[5]H)(CCHH)(O)	H(CCCH)	C(CCCH)(CNO)(H)2	C(NC[5]H)(CCHH)(O)	H(CCCH)	109.0845	0.050	2	109.0845	0.003	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCCH)(CNO)(H)2	C(NC[5a]H)(CCHH)(O)	H(CCCH)	C(CCCH)(CNO)(H)2	C(NC[5a]H)(CCHH)(O)	H(CCCH)	108.7772	0.565	8	108.7772	0.319	8	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCCH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CCCH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	109.1333	0.365	3	109.1333	0.133	3	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCCN)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CCCN)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	108.8367	0.135	8	108.8367	0.018	8	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCCO)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CCCO)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	107.9490	0.014	2	107.9490	0.000	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(NC[5]C)(CCHH)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(NC[5]C)(CCHH)(O)	H(CCCH)	109.0070	0.000	1	109.0070	0.000	1	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(NC[5]H)(CCHH)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(NC[5]H)(CCHH)(O)	H(CCCH)	109.2875	0.018	2	109.2875	0.000	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(NC[5a]C)(CCHH)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(NC[5a]C)(CCHH)(O)	H(CCCH)	108.5595	0.009	2	108.5595	0.000	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(NC[5a]C[6a])(CCHH)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(NC[5a]C[6a])(CCHH)(O)	H(CCCH)	109.1340	0.000	1	109.1340	0.000	1	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(NC[5a]H)(CCHH)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(NC[5a]H)(CCHH)(O)	H(CCCH)	108.3569	0.579	12	108.3569	0.335	12	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(NC[6]2)(CCHH)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(NC[6]2)(CCHH)(O)	H(CCCH)	109.0087	0.191	15	109.0087	0.036	15	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(NC[6]C)(CCHH)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(NC[6]C)(CCHH)(O)	H(CCCH)	108.6420	0.519	7	108.6420	0.269	7	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(NC[6]H)(CCHH)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(NC[6]H)(CCHH)(O)	H(CCCH)	109.1193	0.278	24	109.1193	0.077	24	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(NC[6a]2)(CCHH)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(NC[6a]2)(CCHH)(O)	H(CCCH)	109.2343	0.110	3	109.2343	0.012	3	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	108.7806	1.525	16	108.7806	2.327	16	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(NC[6a]C[6])(CCHH)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(NC[6a]C[6])(CCHH)(O)	H(CCCH)	109.0961	0.227	8	109.0961	0.052	8	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	108.8809	0.624	298	108.8809	0.390	298	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(NC[6a]Pd)(CCHH)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(NC[6a]Pd)(CCHH)(O)	H(CCCH)	108.4648	1.386	6	108.4648	1.920	6	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCHN)(CNO)(H)2	C(NC[6]H)(CCHH)(O)	H(CCCH)	C(CCHN)(CNO)(H)2	C(NC[6]H)(CCHH)(O)	H(CCCH)	109.6761	0.223	8	109.6761	0.050	8	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCHN)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CCHN)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	108.8956	0.200	7	108.8956	0.040	7	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CCHO)(CNO)(H)2	C(NC[6]H)(CCHH)(O)	H(CCCH)	C(CCHO)(CNO)(H)2	C(NC[6]H)(CCHH)(O)	H(CCCH)	108.6520	0.058	2	108.6520	0.003	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[5]CH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CC[5]CH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	108.3240	0.023	2	108.3240	0.001	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[5a]HH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CC[5a]HH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	108.9775	0.013	2	108.9775	0.000	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[5a]HS)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	C(CC[5a]HS)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	109.0420	0.013	2	109.0420	0.000	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6]CC)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	C(CC[6]CC)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	108.8765	0.011	2	108.8765	0.000	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6]HH)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	C(CC[6]HH)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	108.9095	0.062	2	108.9095	0.004	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6]HH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CC[6]HH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	108.7249	0.418	10	108.7249	0.175	10	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]2H)(CNO)(H)2	C(NC[5]H)(CCHH)(O)	H(CCCH)	C(CC[6a]2H)(CNO)(H)2	C(NC[5]H)(CCHH)(O)	H(CCCH)	109.3880	0.044	2	109.3880	0.002	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]2H)(CNO)(H)2	C(NC[6]H)(CCHH)(O)	H(CCCH)	C(CC[6a]2H)(CNO)(H)2	C(NC[6]H)(CCHH)(O)	H(CCCH)	109.4475	0.033	4	109.4475	0.001	4	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]CC)(CNO)(H)2	C(NC[5a]S)(CCHH)(O)	H(CCCH)	C(CC[6a]CC)(CNO)(H)2	C(NC[5a]S)(CCHH)(O)	H(CCCH)	108.5915	0.013	2	108.5915	0.000	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]CH)(CNO)(H)2	C(NC[5a]S)(CCHH)(O)	H(CCCH)	C(CC[6a]CH)(CNO)(H)2	C(NC[5a]S)(CCHH)(O)	H(CCCH)	108.8005	0.045	2	108.8005	0.002	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]CH)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	C(CC[6a]CH)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	108.8095	0.006	2	108.8095	0.000	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]CH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CC[6a]CH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	109.2663	0.261	10	109.2663	0.068	10	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]CH)(CNO)(H)2	C(NC[6a]S)(CCHH)(O)	H(CCCH)	C(CC[6a]CH)(CNO)(H)2	C(NC[6a]S)(CCHH)(O)	H(CCCH)	109.0880	0.020	2	109.0880	0.000	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CNO)(H)2	C(NC[5a]H)(CCHH)(O)	H(CCCH)	C(CC[6a]HH)(CNO)(H)2	C(NC[5a]H)(CCHH)(O)	H(CCCH)	108.9425	0.035	4	108.9425	0.001	4	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CNO)(H)2	C(NC[6]H)(CCHH)(O)	H(CCCH)	C(CC[6a]HH)(CNO)(H)2	C(NC[6]H)(CCHH)(O)	H(CCCH)	109.6105	0.015	2	109.6105	0.000	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	C(CC[6a]HH)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	108.2108	1.406	14	108.2108	1.977	14	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HN)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	C(CC[6a]HN)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	109.4465	0.028	2	109.4465	0.001	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HO)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	C(CC[6a]HO)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	108.8790	0.004	2	108.8790	0.000	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HS)(CNO)(H)2	C(NC[6a]S)(CCHH)(O)	H(CCCH)	C(CC[6a]HS)(CNO)(H)2	C(NC[6a]S)(CCHH)(O)	H(CCCH)	109.0660	0.027	2	109.0660	0.001	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]PdH)(CNO)(H)2	C(NC[6a]Pd)(CCHH)(O)	H(CCCH)	C(CC[6a]PdH)(CNO)(H)2	C(NC[6a]Pd)(CCHH)(O)	H(CCCH)	108.4690	0.658	4	108.4690	0.432	4	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CClHH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CClHH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	108.9537	0.077	3	108.9537	0.006	3	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)(CNO)(H)2	C(NC[6]C)(CCHH)(O)	H(CCCH)	C(CH3)(CNO)(H)2	C(NC[6]C)(CCHH)(O)	H(CCCH)	109.1028	0.168	4	109.1028	0.028	4	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)(CNO)(H)2	C(NC[6]H)(CCHH)(O)	H(CCCH)	C(CH3)(CNO)(H)2	C(NC[6]H)(CCHH)(O)	H(CCCH)	109.2905	0.050	2	109.2905	0.003	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)(CNO)(H)2	C(NC[6a]2)(CCHH)(O)	H(CCCH)	C(CH3)(CNO)(H)2	C(NC[6a]2)(CCHH)(O)	H(CCCH)	109.3092	0.402	11	109.3092	0.161	11	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	C(CH3)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	109.1720	0.000	1	109.1720	0.000	1	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)(CNO)(H)2	C(NC[6a]C[6])(CCHH)(O)	H(CCCH)	C(CH3)(CNO)(H)2	C(NC[6a]C[6])(CCHH)(O)	H(CCCH)	109.1191	0.227	7	109.1191	0.052	7	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CH3)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	108.8240	0.670	28	108.8240	0.448	28	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CHHN)(CNO)(H)2	C(NC[5a]H)(CCHH)(O)	H(CCCH)	C(CHHN)(CNO)(H)2	C(NC[5a]H)(CCHH)(O)	H(CCCH)	108.9903	0.221	4	108.9903	0.049	4	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CHHN)(CNO)(H)2	C(NC[6]C)(CCHH)(O)	H(CCCH)	C(CHHN)(CNO)(H)2	C(NC[6]C)(CCHH)(O)	H(CCCH)	107.2930	6.541	2	107.2930	42.781	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CHHN)(CNO)(H)2	C(NC[6]H)(CCHH)(O)	H(CCCH)	C(CHHN)(CNO)(H)2	C(NC[6]H)(CCHH)(O)	H(CCCH)	111.1960	1.844	2	111.1960	3.401	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CHHN)(CNO)(H)2	C(NC[6]Pd)(CCHH)(O)	H(CCCH)	C(CHHN)(CNO)(H)2	C(NC[6]Pd)(CCHH)(O)	H(CCCH)	108.4645	0.093	2	108.4645	0.009	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CHHN)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	C(CHHN)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	109.4277	2.811	12	109.4277	7.901	12	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CHHN)(CNO)(H)2	C(NC[6a]Cu)(CCHH)(O)	H(CCCH)	C(CHHN)(CNO)(H)2	C(NC[6a]Cu)(CCHH)(O)	H(CCCH)	108.7630	0.027	2	108.7630	0.001	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CHHN)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CHHN)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	109.1860	0.545	32	109.1860	0.297	32	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CHHO)(CNO)(H)2	C(NC[6a]S)(CCHH)(O)	H(CCCH)	C(CHHO)(CNO)(H)2	C(NC[6a]S)(CCHH)(O)	H(CCCH)	109.3260	0.012	4	109.3260	0.000	4	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CHHS)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	C(CHHS)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	107.5074	1.789	8	107.5074	3.201	8	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CHHS)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CHHS)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	108.9535	0.091	4	108.9535	0.008	4	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CHPP)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	C(CHPP)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	H(CCCH)	109.2040	0.006	2	109.2040	0.000	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CN[5]HH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CN[5]HH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	110.0269	1.063	7	110.0269	1.129	7	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CN[6]CH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CN[6]CH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	108.2980	0.004	2	108.2980	0.000	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CN[6]HH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CN[6]HH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	109.0560	0.008	2	109.0560	0.000	2	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CPdCH)(CNO)(H)2	C(NC[6a]Pd)(CCHH)(O)	H(CCCH)	C(CPdCH)(CNO)(H)2	C(NC[6a]Pd)(CCHH)(O)	H(CCCH)	108.6710	0.266	5	108.6710	0.071	5	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(CTeHH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	C(CTeHH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	H(CCCH)	109.4320	0.050	4	109.4320	0.003	4	108.9029	0.751	680	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:S-1:	C-4:	C(CCHH)(CNS)(H)2	C(NC[6a]H)(CCHH)(S)	H(CCCH)	C(CCHH)(CNS)(H)2	C(NC[6a]H)(CCHH)(S)	H(CCCH)	108.2877	0.529	3	108.2877	0.280	3	108.6544	0.396	5	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:S-1:	C-4:	C(CF3)(CNS)(H)2	C(NC[6a]H)(CCHH)(S)	H(CCCH)	C(CF3)(CNS)(H)2	C(NC[6a]H)(CCHH)(S)	H(CCCH)	109.2045	0.118	2	109.2045	0.014	2	108.6544	0.396	5	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[5]HH)(CN[5]O)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	C(CC[5]HH)(CN[5]O)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	107.9365	0.747	2	107.9365	0.559	2	109.4923	4.343	43	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[5a]CH)(CN[5]O)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	C(CC[5a]CH)(CN[5]O)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	109.9210	0.020	2	109.9210	0.000	2	109.4923	4.343	43	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]B[5]H)(CN[5]O)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	C(CC[6a]B[5]H)(CN[5]O)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	109.2940	0.315	7	109.2940	0.099	7	109.4923	4.343	43	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]BrH)(CN[5]O)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	C(CC[6a]BrH)(CN[5]O)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	109.3000	0.004	2	109.3000	0.000	2	109.4923	4.343	43	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]CH)(CN[5]O)(H)2	C(N[5]C[5,5,6]S[5])(CCHH)(O)	H(CCCH)	C(CC[6a]CH)(CN[5]O)(H)2	C(N[5]C[5,5,6]S[5])(CCHH)(O)	H(CCCH)	109.0787	0.170	10	109.0787	0.029	10	109.4923	4.343	43	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]CH)(CN[5]O)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	C(CC[6a]CH)(CN[5]O)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	110.6460	4.360	7	110.6460	19.008	7	109.4923	4.343	43	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]CO)(CN[5]O)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	C(CC[6a]CO)(CN[5]O)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	109.9565	4.000	4	109.9565	16.004	4	109.4923	4.343	43	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]C[6]H)(CN[5]O)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	C(CC[6a]C[6]H)(CN[5]O)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	109.5340	0.020	2	109.5340	0.000	2	109.4923	4.343	43	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HN)(CN[5]O)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	C(CC[6a]HN)(CN[5]O)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	108.9003	0.168	3	108.9003	0.028	3	109.4923	4.343	43	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HS)(CN[5]O)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	C(CC[6a]HS)(CN[5]O)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	109.1705	0.021	2	109.1705	0.000	2	109.4923	4.343	43	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]HH)(CN[5]O)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	C(CN[5]HH)(CN[5]O)(H)2	C(N[5]C[5]2)(CCHH)(O)	H(CCCH)	109.7760	0.008	2	109.7760	0.000	2	109.4923	4.343	43	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CC[6a]CH)(CN[5a]O)(H)2	C(N[5a]C[5a,6a]C[5a])(CCHH)(O)	H(CCCH)	C(CC[6a]CH)(CN[5a]O)(H)2	C(N[5a]C[5a,6a]C[5a])(CCHH)(O)	H(CCCH)	108.5830	0.011	2	108.5830	0.000	2	108.8718	0.304	12	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CC[6a]CH)(CN[5a]O)(H)2	C(N[5a]C[5a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]CH)(CN[5a]O)(H)2	C(N[5a]C[5a]2)(CCHH)(O)	H(CCCH)	107.9655	0.472	2	107.9655	0.222	2	108.8718	0.304	12	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CN[5a]O)(H)2	C(N[5a]C[5a,6a]B[5a])(CCHH)(O)	H(CCCH)	C(CC[6a]HH)(CN[5a]O)(H)2	C(N[5a]C[5a,6a]B[5a])(CCHH)(O)	H(CCCH)	109.2240	0.000	1	109.2240	0.000	1	108.8718	0.304	12	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CN[5a]O)(H)2	C(N[5a]C[5a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]HH)(CN[5a]O)(H)2	C(N[5a]C[5a]2)(CCHH)(O)	H(CCCH)	109.5865	0.006	2	109.5865	0.000	2	108.8718	0.304	12	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CN[5a]O)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(O)	H(CCCH)	C(CC[6a]HH)(CN[5a]O)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(O)	H(CCCH)	109.1570	0.021	2	109.1570	0.000	2	108.8718	0.304	12	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(CC[6a]HP)(CN[5a]O)(H)2	C(N[5a]C[5a]2)(CCHH)(O)	H(CCCH)	C(CC[6a]HP)(CN[5a]O)(H)2	C(N[5a]C[5a]2)(CCHH)(O)	H(CCCH)	108.8843	0.063	3	108.8843	0.004	3	108.8718	0.304	12	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CC[5]HH)(CN[6]O)(H)2	C(N[6]C[6]2)(CCHH)(O)	H(CCCH)	C(CC[5]HH)(CN[6]O)(H)2	C(N[6]C[6]2)(CCHH)(O)	H(CCCH)	108.9442	0.214	4	108.9442	0.046	4	109.1461	0.037	14	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CN[6]O)(H)2	C(N[6]C[5,6]C[6])(CCHH)(O)	H(CCCH)	C(CC[6a]HH)(CN[6]O)(H)2	C(N[6]C[5,6]C[6])(CCHH)(O)	H(CCCH)	109.3280	0.035	2	109.3280	0.001	2	109.1461	0.037	14	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6]HH)(CN[6]O)(H)2	C(N[6]C[6]2)(CCHH)(O)	H(CCCH)	C(CN[6]HH)(CN[6]O)(H)2	C(N[6]C[6]2)(CCHH)(O)	H(CCCH)	109.1025	0.040	4	109.1025	0.002	4	109.1461	0.037	14	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CN[6a]HH)(CN[6]O)(H)2	C(N[6]C[6]2)(CCHH)(O)	H(CCCH)	C(CN[6a]HH)(CN[6]O)(H)2	C(N[6]C[6]2)(CCHH)(O)	H(CCCH)	109.3007	0.011	4	109.3007	0.000	4	109.1461	0.037	14	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:O-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]CH)(CC[6a]O)(H)(O)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	C(CC[6a]CH)(CC[6a]O)(H)(O)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	109.9390	0.000	1	109.9390	0.000	1	110.6148	2.495	4	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C-4:C-3:H-1:O-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]HN)(CC[6a]O)(H)(O)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	C(CC[6a]HN)(CC[6a]O)(H)(O)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	110.8400	1.854	3	110.8400	3.439	3	110.6148	2.495	4	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[3,5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[3,5]HH)(O)	H(CC[3,5]CH)	C(C[3,5]C[3,5]C[3]C[5])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[3,5]HH)(O)	H(CC[3,5]CH)	108.3360	0.004	2	108.3360	0.000	2	108.3360	0.000	2	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[3]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[3]C[3]2H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[3]HH)(O)	H(CC[3]CH)	C(C[3]C[3]2H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[3]HH)(O)	H(CC[3]CH)	108.5570	0.033	2	108.5570	0.001	2	108.5570	0.001	2	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[3x4]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[3x4]C[4,4]3)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[3x4]HH)(O)	H(CC[3x4]CH)	C(C[3x4]C[4,4]3)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[3x4]HH)(O)	H(CC[3x4]CH)	108.4480	0.020	2	108.4480	0.000	2	108.4480	0.000	2	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[3x6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[3x6]C[6,6]3)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[3x6]HH)(O)	H(CC[3x6]CH)	C(C[3x6]C[6,6]3)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[3x6]HH)(O)	H(CC[3x6]CH)	108.1161	0.633	27	108.1161	0.401	27	108.1161	0.401	27	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5,5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5,5]C[3x5]C[5]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5,5]HH)(O)	H(CC[5,5]CH)	C(C[5,5]C[3x5]C[5]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5,5]HH)(O)	H(CC[5,5]CH)	108.7200	0.000	1	108.7200	0.000	1	108.5008	0.088	6	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5,5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5,5]C[5,5,6]C[5]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5,5]HH)(O)	H(CC[5,5]CH)	C(C[5,5]C[5,5,6]C[5]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5,5]HH)(O)	H(CC[5,5]CH)	108.6820	0.033	3	108.6820	0.001	3	108.5008	0.088	6	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5,5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5,5]C[5,6a]C[5,5]C[5])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5,5]HH)(O)	H(CC[5,5]CH)	C(C[5,5]C[5,6a]C[5,5]C[5])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5,5]HH)(O)	H(CC[5,5]CH)	108.1195	0.025	2	108.1195	0.001	2	108.5008	0.088	6	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	H(CC[5,6]CH)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	H(CC[5,6]CH)	108.5900	0.073	3	108.5900	0.005	3	108.6489	1.228	15	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	H(CC[5,6]CH)	C(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	H(CC[5,6]CH)	108.7105	3.573	2	108.7105	12.766	2	108.6489	1.228	15	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5,6]C[5,6]2O)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	H(CC[5,6]CH)	C(C[5,6]C[5,6]2O)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	H(CC[5,6]CH)	107.8860	0.020	2	107.8860	0.000	2	108.6489	1.228	15	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	H(CC[5,6]CH)	C(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	H(CC[5,6]CH)	108.8464	0.646	8	108.8464	0.417	8	108.6489	1.228	15	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:Br-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CC[5]BrH)(O)	H(CC[5]BrC)	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CC[5]BrH)(O)	H(CC[5]BrC)	108.2230	0.000	1	108.2230	0.000	1	108.2230	0.000	1	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(C[5]C[5,5]C[5]H)(CC[5]H)(H)2	C(C[5]C[5]2)(CC[5]HH)(H)	H(CC[5]CH)	C(C[5]C[5,5]C[5]H)(CC[5]H)(H)2	C(C[5]C[5]2)(CC[5]HH)(H)	H(CC[5]CH)	109.8920	0.085	2	109.8920	0.007	2	109.8920	0.007	2	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(C[5]C[5,5]C[5]H)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5,5]C[5]H)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	H(CC[5]CH)	108.9500	0.033	2	108.9500	0.001	2	108.7429	0.061	11	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(C[5]C[5,6]C[5]H)(CC[5a]O)(H)2	C(C[5a]C[5a]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5,6]C[5]H)(CC[5a]O)(H)2	C(C[5a]C[5a]2)(CC[5]HH)(O)	H(CC[5]CH)	108.7407	0.256	3	108.7407	0.066	3	108.7429	0.061	11	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(C[5]C[5,6a]C[5]O)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]O)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	H(CC[5]CH)	108.5170	0.054	2	108.5170	0.003	2	108.7429	0.061	11	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(C[5]C[5]2C)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5]2C)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	H(CC[5]CH)	108.5350	0.000	1	108.5350	0.000	1	108.7429	0.061	11	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(C[5]C[6a]C[5]N[5])(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[6a]C[5]N[5])(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	H(CC[5]CH)	108.6340	0.007	2	108.6340	0.000	2	108.7429	0.061	11	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(C[5]N[5]O[5]H)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]N[5]O[5]H)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	H(CC[5]CH)	109.2130	0.000	1	109.2130	0.000	1	108.7429	0.061	11	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(C[5]C[5]2C)(CC[6]H)(H)2	C(C[6]C[6,6a]C[6])(CC[5]HH)(H)	H(CC[5]CH)	C(C[5]C[5]2C)(CC[6]H)(H)2	C(C[6]C[6,6a]C[6])(CC[5]HH)(H)	H(CC[5]CH)	108.5140	0.010	2	108.5140	0.000	2	108.8665	0.118	6	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(C[5]C[5]2H)(CC[6]H)(H)2	C(C[6]C[5,6]C[6])(CC[5]HH)(H)	H(CC[5]CH)	C(C[5]C[5]2H)(CC[6]H)(H)2	C(C[6]C[5,6]C[6])(CC[5]HH)(H)	H(CC[5]CH)	109.0427	0.268	4	109.0427	0.072	4	108.8665	0.118	6	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[6]-3:C-4:O-1:	C-4:	C(C[5]C[5]2Mn)(CC[6]O)(H)2	C(C[6]C[6]N[6])(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5]2Mn)(CC[6]O)(H)2	C(C[6]C[6]N[6])(CC[5]HH)(O)	H(CC[5]CH)	109.8870	0.000	1	109.8870	0.000	1	109.8870	0.000	1	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5,5]C[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5,5]C[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	109.0627	0.038	4	109.0627	0.001	4	108.8756	0.314	173	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5,5]N[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5,5]N[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	109.2675	0.043	2	109.2675	0.002	2	108.8756	0.314	173	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5,5a]C[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5,5a]C[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	109.1240	0.164	6	109.1240	0.027	6	108.8756	0.314	173	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5,6]C[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5,6]C[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	109.0930	0.018	2	109.0930	0.000	2	108.8756	0.314	173	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5,6a]C[5,5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5,5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	109.0892	0.325	22	109.0892	0.105	22	108.8756	0.314	173	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5,6a]C[5]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	108.2979	0.370	8	108.2979	0.137	8	108.8756	0.314	173	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5,6a]C[5]C[6])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]C[6])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	108.8890	0.011	2	108.8890	0.000	2	108.8756	0.314	173	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	108.9416	0.282	29	108.9416	0.079	29	108.8756	0.314	173	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	108.4127	0.296	23	108.4127	0.088	23	108.8756	0.314	173	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5,6a]C[6a]C[5])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[6a]C[5])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	108.7097	0.066	4	108.7097	0.004	4	108.8756	0.314	173	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5,6a]C[6a]N[5])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[6a]N[5])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	108.5230	0.000	1	108.5230	0.000	1	108.8756	0.314	173	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	108.5840	0.257	5	108.5840	0.066	5	108.8756	0.314	173	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5,6a]N[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5,6a]N[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	109.0070	0.241	4	109.0070	0.058	4	108.8756	0.314	173	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5,6a]O[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5,6a]O[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	109.0662	0.168	9	109.0662	0.028	9	108.8756	0.314	173	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5]2H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5]2H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	108.9340	0.339	22	108.9340	0.115	22	108.8756	0.314	173	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5]N[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5]N[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	109.0035	1.598	13	109.0035	2.554	13	108.8756	0.314	173	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5]O[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5]O[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	109.0720	0.072	2	109.0720	0.005	2	108.8756	0.314	173	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[6a]C[5]N[5])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[6a]C[5]N[5])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	108.6625	0.026	2	108.6625	0.001	2	108.8756	0.314	173	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[6a]C[5]O[5])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[6a]C[5]O[5])(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	108.3050	0.000	1	108.3050	0.000	1	108.8756	0.314	173	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]N[5,6]C[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]N[5,6]C[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	109.1386	0.277	8	109.1386	0.077	8	108.8756	0.314	173	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]N[5]O[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]N[5]O[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	H(CC[5]CH)	109.1158	0.057	4	109.1158	0.003	4	108.8756	0.314	173	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[5]C[5]N[5]H)(CN[5]O)(H)2	C(N[5]C[5]2)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5]N[5]H)(CN[5]O)(H)2	C(N[5]C[5]2)(CC[5]HH)(O)	H(CC[5]CH)	110.2240	2.446	4	110.2240	5.983	4	110.2240	5.983	4	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(C[5]C[5,6a]S[5]H)(CN[5a]O)(H)2	C(N[5a]C[5a,6a]C[5a])(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5,6a]S[5]H)(CN[5a]O)(H)2	C(N[5a]C[5a,6a]C[5a])(CC[5]HH)(O)	H(CC[5]CH)	107.8110	2.526	2	107.8110	6.380	2	107.8110	6.380	2	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[5]-4:C-3:H-1:H-1:	N[6]-3:C-4:S-1:	C-4:	C(C[5]C[5,5]O[5]H)(CN[6]S)(H)2	C(N[6]C[6]2)(CC[5]HH)(S)	H(CC[5]CH)	C(C[5]C[5,5]O[5]H)(CN[6]S)(H)2	C(N[6]C[6]2)(CC[5]HH)(S)	H(CC[5]CH)	108.7452	3.021	4	108.7452	9.129	4	108.7452	9.129	4	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6,6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6,6]C[6,6]2H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6,6]HH)(O)	H(CC[6,6]CH)	C(C[6,6]C[6,6]2H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6,6]HH)(O)	H(CC[6,6]CH)	108.9387	0.027	3	108.9387	0.001	3	108.9387	0.001	3	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:Br-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(C[6]C[6]O[6]H)(CC[5a]O)(Br)(H)	C(C[5a]C[5a]2)(CC[6]BrH)(O)	H(CC[6]BrC)	C(C[6]C[6]O[6]H)(CC[5a]O)(Br)(H)	C(C[5a]C[5a]2)(CC[6]BrH)(O)	H(CC[6]BrC)	109.3785	0.398	2	109.3785	0.158	2	109.3785	0.158	2	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(C[6]C[3,6]C[6,6]H)(CC[5]H)(H)2	C(C[5]C[5]2)(CC[6]HH)(H)	H(CC[6]CH)	C(C[6]C[3,6]C[6,6]H)(CC[5]H)(H)2	C(C[5]C[5]2)(CC[6]HH)(H)	H(CC[6]CH)	108.7325	0.033	2	108.7325	0.001	2	108.7805	0.185	8	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:	C(C[6]C[6,6]C[6]H)(CC[5]H)(H)2	C(C[5]C[5]2)(CC[6]HH)(H)	H(CC[6]CH)	C(C[6]C[6,6]C[6]H)(CC[5]H)(H)2	C(C[5]C[5]2)(CC[6]HH)(H)	H(CC[6]CH)	108.7965	0.508	6	108.7965	0.258	6	108.7805	0.185	8	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(C[6]C[6,6]C[6]C)(CC[5a]O)(H)2	C(C[5a]C[5a]2)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6,6]C[6]C)(CC[5a]O)(H)2	C(C[5a]C[5a]2)(CC[6]HH)(O)	H(CC[6]CH)	108.2078	0.090	4	108.2078	0.008	4	108.4973	0.233	11	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(C[6]C[6,6]C[6]H)(CC[5a]O)(H)2	C(C[5a]C[5a]2)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6,6]C[6]H)(CC[5a]O)(H)2	C(C[5a]C[5a]2)(CC[6]HH)(O)	H(CC[6]CH)	108.5650	0.000	1	108.5650	0.000	1	108.4973	0.233	11	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(C[6]C[6]2H)(CC[5a]O)(H)2	C(C[5a]C[5a,6a]C[5a])(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6]2H)(CC[5a]O)(H)2	C(C[5a]C[5a,6a]C[5a])(CC[6]HH)(O)	H(CC[6]CH)	109.4190	0.008	2	109.4190	0.000	2	108.4973	0.233	11	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(C[6]C[6]2H)(CC[5a]O)(H)2	C(C[5a]C[5a]2)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6]2H)(CC[5a]O)(H)2	C(C[5a]C[5a]2)(CC[6]HH)(O)	H(CC[6]CH)	108.4850	0.042	2	108.4850	0.002	2	108.4973	0.233	11	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(C[6]C[6]2H)(CC[5a]O)(H)2	C(C[5a]C[5a]N[5a])(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6]2H)(CC[5a]O)(H)2	C(C[5a]C[5a]N[5a])(CC[6]HH)(O)	H(CC[6]CH)	108.1330	0.017	2	108.1330	0.000	2	108.4973	0.233	11	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(C[6]C[5,5,6,6]C[6]C)(CC[6]H)(H)2	C(C[6]C[6]2)(CC[6]HH)(H)	H(CC[6]CH)	C(C[6]C[5,5,6,6]C[6]C)(CC[6]H)(H)2	C(C[6]C[6]2)(CC[6]HH)(H)	H(CC[6]CH)	107.7005	0.011	2	107.7005	0.000	2	107.7353	0.073	6	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:	C(C[6]C[6,6]C[6]C)(CC[6]H)(H)2	C(C[6]C[6]2)(CC[6]HH)(H)	H(CC[6]CH)	C(C[6]C[6,6]C[6]C)(CC[6]H)(H)2	C(C[6]C[6]2)(CC[6]HH)(H)	H(CC[6]CH)	107.7527	0.347	4	107.7527	0.120	4	107.7353	0.073	6	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]C[5,6]C[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[5,6]C[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	108.4634	0.482	31	108.4634	0.232	31	108.6685	0.486	194	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]C[5,6]O[6]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[5,6]O[6]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	108.1450	0.038	4	108.1450	0.001	4	108.6685	0.486	194	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]C[5a,6]C[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[5a,6]C[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	109.1520	0.074	2	109.1520	0.005	2	108.6685	0.486	194	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]C[6,6]2H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6,6]2H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	108.2210	0.000	1	108.2210	0.000	1	108.6685	0.486	194	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]C[6,6]C[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6,6]C[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	107.8185	1.996	8	107.8185	3.983	8	108.6685	0.486	194	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]C[6,6a]C[5,6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6,6a]C[5,6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	108.8513	0.262	15	108.8513	0.069	15	108.6685	0.486	194	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]C[6,6a]C[6]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6,6a]C[6]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	108.4278	0.102	4	108.4278	0.010	4	108.6685	0.486	194	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]C[6,6a]C[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6,6a]C[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	108.8745	0.287	40	108.8745	0.083	40	108.6685	0.486	194	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]C[6,6a]N[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6,6a]N[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	108.5153	0.284	10	108.5153	0.080	10	108.6685	0.486	194	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]C[6]2C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6]2C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	108.9265	0.428	4	108.9265	0.183	4	108.6685	0.486	194	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]C[6]2H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6]2H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	108.5733	1.133	27	108.5733	1.283	27	108.6685	0.486	194	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]C[6]N[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6]N[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	108.7161	0.343	7	108.7161	0.118	7	108.6685	0.486	194	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]C[6]O[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6]O[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	108.8909	0.411	29	108.8909	0.169	29	108.6685	0.486	194	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]C[6]S[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6]S[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	108.5555	0.245	6	108.5555	0.060	6	108.6685	0.486	194	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]N[5,6]C[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]N[5,6]C[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	108.6660	0.020	2	108.6660	0.000	2	108.6685	0.486	194	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]N[6,6]C[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]N[6,6]C[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(O)	H(CC[6]CH)	109.0905	0.121	4	109.0905	0.015	4	108.6685	0.486	194	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(C[6]C[6]2H)(CNO)(H)2	C(NC[6a]Pt)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6]2H)(CNO)(H)2	C(NC[6a]Pt)(CC[6]HH)(O)	H(CC[6]CH)	107.8880	0.028	2	107.8880	0.001	2	107.8880	0.001	2	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[6]C[6]2H)(CN[5]O)(H)2	C(N[5]C[5,5,6]C[5])(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6]2H)(CN[5]O)(H)2	C(N[5]C[5,5,6]C[5])(CC[6]HH)(O)	H(CC[6]CH)	107.1560	0.000	1	107.1560	0.000	1	108.2040	0.824	3	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[6]C[6]2H)(CN[5]O)(H)2	C(N[5]C[5]2)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6]2H)(CN[5]O)(H)2	C(N[5]C[5]2)(CC[6]HH)(O)	H(CC[6]CH)	108.7280	0.027	2	108.7280	0.001	2	108.2040	0.824	3	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:	C(C[6]C[6]2H)(CN[6]O)(H)2	C(N[6]C[6]2)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6]2H)(CN[6]O)(H)2	C(N[6]C[6]2)(CC[6]HH)(O)	H(CC[6]CH)	109.0110	0.218	4	109.0110	0.048	4	109.0110	0.048	4	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	C[6]-4:C-3:H-1:O-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]C[6]2H)(CC[6a]O)(H)(O)	C(C[6a]C[6a]2)(CC[6]HO)(O)	H(CC[6]CO)	C(C[6]C[6]2H)(CC[6a]O)(H)(O)	C(C[6a]C[6a]2)(CC[6]HO)(O)	H(CC[6]CO)	108.2870	0.000	1	108.2870	0.000	1	108.2870	0.000	1	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	In-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(InBr2N)(CCH)(H)2	C(CC[6a]2)(CInHH)(H)	H(CInCH)	C(InBr2N)(CCH)(H)2	C(CC[6a]2)(CInHH)(H)	H(CInCH)	108.6270	4.251	2	108.6270	18.072	2	108.6270	18.072	2	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	N-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(NAgCC)(CCH)(H)2	C(CC[6a]H)(CHHN)(H)	H(CCHN)	C(NAgCC)(CCH)(H)2	C(CC[6a]H)(CHHN)(H)	H(CCHN)	109.0240	0.158	20	109.0240	0.025	20	109.0415	0.030	24	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	N-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(NC[3x6]HH)(CCH)(H)2	C(CC[6a]H)(CHHN)(H)	H(CCHN)	C(NC[3x6]HH)(CCH)(H)2	C(CC[6a]H)(CHHN)(H)	H(CCHN)	109.1290	0.249	4	109.1290	0.062	4	109.0415	0.030	24	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	N-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(NCCH)(CNO)(H)2	C(NC[6a]H)(CHHN)(O)	H(CCHN)	C(NCCH)(CNO)(H)2	C(NC[6a]H)(CHHN)(O)	H(CCHN)	109.6136	0.118	7	109.6136	0.014	7	109.1130	0.222	90	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	N-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(NCoCC)(CNO)(H)2	C(NC[6a]Co)(CHHN)(O)	H(CCHN)	C(NCoCC)(CNO)(H)2	C(NC[6a]Co)(CHHN)(O)	H(CCHN)	109.0678	0.220	14	109.0678	0.048	14	109.1130	0.222	90	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	N-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(NCuCC)(CNO)(H)2	C(NC[6a]Cu)(CHHN)(O)	H(CCHN)	C(NCuCC)(CNO)(H)2	C(NC[6a]Cu)(CHHN)(O)	H(CCHN)	108.7020	0.036	4	108.7020	0.001	4	109.1130	0.222	90	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	N-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(NCuCH)(CNO)(H)2	C(NC[6a]Cu)(CHHN)(O)	H(CCHN)	C(NCuCH)(CNO)(H)2	C(NC[6a]Cu)(CHHN)(O)	H(CCHN)	108.7843	0.021	3	108.7843	0.000	3	109.1130	0.222	90	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	N-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(NFeCC)(CNO)(H)2	C(NC[6a]Fe)(CHHN)(O)	H(CCHN)	C(NFeCC)(CNO)(H)2	C(NC[6a]Fe)(CHHN)(O)	H(CCHN)	109.3881	0.287	11	109.3881	0.082	11	109.1130	0.222	90	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	N-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(NMnCC)(CNO)(H)2	C(NC[6a]Mn)(CHHN)(O)	H(CCHN)	C(NMnCC)(CNO)(H)2	C(NC[6a]Mn)(CHHN)(O)	H(CCHN)	108.6357	0.571	10	108.6357	0.326	10	109.1130	0.222	90	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	N-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(NNiCC)(CNO)(H)2	C(NC[6a]H)(CHHN)(O)	H(CCHN)	C(NNiCC)(CNO)(H)2	C(NC[6a]H)(CHHN)(O)	H(CCHN)	108.8520	0.054	2	108.8520	0.003	2	109.1130	0.222	90	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	N-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(NNiCC)(CNO)(H)2	C(NC[6a]Ni)(CHHN)(O)	H(CCHN)	C(NNiCC)(CNO)(H)2	C(NC[6a]Ni)(CHHN)(O)	H(CCHN)	109.4109	0.271	11	109.4109	0.073	11	109.1130	0.222	90	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	N-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(NNiCH)(CNO)(H)2	C(NC[6a]Ni)(CHHN)(O)	H(CCHN)	C(NNiCH)(CNO)(H)2	C(NC[6a]Ni)(CHHN)(O)	H(CCHN)	109.6133	0.349	6	109.6133	0.122	6	109.1130	0.222	90	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	N-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(NPdCC)(CNO)(H)2	C(NC[6a]Pd)(CHHN)(O)	H(CCHN)	C(NPdCC)(CNO)(H)2	C(NC[6a]Pd)(CHHN)(O)	H(CCHN)	108.6428	0.096	6	108.6428	0.009	6	109.1130	0.222	90	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	N-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(NReCC)(CNO)(H)2	C(NC[6a]H)(CHHN)(O)	H(CCHN)	C(NReCC)(CNO)(H)2	C(NC[6a]H)(CHHN)(O)	H(CCHN)	108.7635	0.039	2	108.7635	0.002	2	109.1130	0.222	90	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	N-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(NZnCC)(CNO)(H)2	C(NC[6a]Zn)(CHHN)(O)	H(CCHN)	C(NZnCC)(CNO)(H)2	C(NC[6a]Zn)(CHHN)(O)	H(CCHN)	109.0607	0.538	14	109.0607	0.290	14	109.1130	0.222	90	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	N[6]-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(N[6]C[6]2Ni)(CNO)(H)2	C(NC[6a]Ni)(CN[6]HH)(O)	H(CN[6]CH)	C(N[6]C[6]2Ni)(CNO)(H)2	C(NC[6a]Ni)(CN[6]HH)(O)	H(CN[6]CH)	109.4165	0.136	6	109.4165	0.019	6	109.4165	0.019	6	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	P-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(PC[6a]3)(CCH)(H)2	C(CC[5]H)(CHHP)(H)	H(CCHP)	C(PC[6a]3)(CCH)(H)2	C(CC[5]H)(CHHP)(H)	H(CCHP)	108.7720	0.041	2	108.7720	0.002	2	108.7720	0.002	2	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	P-4:C-3:H-1:H-1:	C[5]-3:C-4:O-1:	C-4:	C(PC[6a]3)(CC[5]O)(H)2	C(C[5]C[5]2)(CHHP)(O)	H(CCHP)	C(PC[6a]3)(CC[5]O)(H)2	C(C[5]C[5]2)(CHHP)(O)	H(CCHP)	110.9005	1.040	2	110.9005	1.082	2	110.9005	1.082	2	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	P-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(PC[6a]2Co)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CHHP)(O)	H(CCHP)	C(PC[6a]2Co)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CHHP)(O)	H(CCHP)	108.5590	0.054	2	108.5590	0.003	2	109.5158	3.738	28	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	P-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(PC[6a]2Fe)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CHHP)(O)	H(CCHP)	C(PC[6a]2Fe)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CHHP)(O)	H(CCHP)	108.4375	0.063	2	108.4375	0.004	2	109.5158	3.738	28	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	P-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(PC[6a]2Mo)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CHHP)(O)	H(CCHP)	C(PC[6a]2Mo)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CHHP)(O)	H(CCHP)	108.4570	0.030	2	108.4570	0.001	2	109.5158	3.738	28	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	P-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(PC[6a]2O)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CHHP)(O)	H(CCHP)	C(PC[6a]2O)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CHHP)(O)	H(CCHP)	108.7122	0.139	6	108.7122	0.019	6	109.5158	3.738	28	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	P-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(PC[6a]3)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CHHP)(O)	H(CCHP)	C(PC[6a]3)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CHHP)(O)	H(CCHP)	110.2039	2.352	16	110.2039	5.532	16	109.5158	3.738	28	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	P-4:C-3:H-1:H-1:	N-3:C-4:H-1:	C-4:	C(PC[6]2Fe)(CHN)(H)2	C(NC[6]Fe)(CHHP)(H)	H(CCHP)	C(PC[6]2Fe)(CHN)(H)2	C(NC[6]Fe)(CHHP)(H)	H(CCHP)	109.8570	0.022	4	109.8570	0.000	4	109.9419	0.041	10	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	P-4:C-3:H-1:H-1:	N-3:C-4:H-1:	C-4:	C(PC[6]2Fe)(CHN)(H)2	C(NC[6a]Fe)(CHHP)(H)	H(CCHP)	C(PC[6]2Fe)(CHN)(H)2	C(NC[6a]Fe)(CHHP)(H)	H(CCHP)	109.8593	0.165	4	109.8593	0.027	4	109.9419	0.041	10	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	P-4:C-3:H-1:H-1:	N-3:C-4:H-1:	C-4:	C(PC[6a]2Fe)(CHN)(H)2	C(NC[6a]Fe)(CHHP)(H)	H(CCHP)	C(PC[6a]2Fe)(CHN)(H)2	C(NC[6a]Fe)(CHHP)(H)	H(CCHP)	110.2770	0.083	2	110.2770	0.007	2	109.9419	0.041	10	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	P-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:	C(PO3)(CNO)(H)2	C(NC[6a]H)(CHHP)(O)	H(CCHP)	C(PO3)(CNO)(H)2	C(NC[6a]H)(CHHP)(O)	H(CCHP)	109.0022	0.394	6	109.0022	0.155	6	109.0022	0.155	6	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	P-4:C-3:H-1:H-1:	P-3:C-4:H-1:	C-4:	C(PC[6a]2Pt)(CHP)(H)2	C(PC[6a]Pt)(CHHP)(H)	H(CCHP)	C(PC[6a]2Pt)(CHP)(H)2	C(PC[6a]Pt)(CHHP)(H)	H(CCHP)	109.4540	0.062	2	109.4540	0.004	2	109.4540	0.004	2	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	S-4:C-3:H-1:H-1:	C-3:C-4:F-1:	C-4:	C(SC[6a]OO)(CCF)(H)2	C(CC[6a]H)(CHHS)(F)	H(CCHS)	C(SC[6a]OO)(CCF)(H)2	C(CC[6a]H)(CHHS)(F)	H(CCHS)	109.5430	0.014	2	109.5430	0.000	2	109.5430	0.000	2	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	S-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(SC[6a]OO)(CCH)(H)2	C(CC[6a]C)(CHHS)(H)	H(CCHS)	C(SC[6a]OO)(CCH)(H)2	C(CC[6a]C)(CHHS)(H)	H(CCHS)	109.6135	0.032	2	109.6135	0.001	2	109.5632	0.004	4	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	S-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:	C(SC[6a]OO)(CCH)(H)2	C(CN[5a]H)(CHHS)(H)	H(CCHS)	C(SC[6a]OO)(CCH)(H)2	C(CN[5a]H)(CHHS)(H)	H(CCHS)	109.5130	0.033	2	109.5130	0.001	2	109.5632	0.004	4	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	S-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(SC[6a]OO)(CC[5a]O)(H)2	C(C[5a]C[5a]N[5a])(CHHS)(O)	H(CCHS)	C(SC[6a]OO)(CC[5a]O)(H)2	C(C[5a]C[5a]N[5a])(CHHS)(O)	H(CCHS)	109.6265	0.029	2	109.6265	0.001	2	109.5764	0.177	12	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	S-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(SC[6a]OO)(CC[5a]O)(H)2	C(C[5a]C[5a]O[5a])(CHHS)(O)	H(CCHS)	C(SC[6a]OO)(CC[5a]O)(H)2	C(C[5a]C[5a]O[5a])(CHHS)(O)	H(CCHS)	110.1395	0.042	2	110.1395	0.002	2	109.5764	0.177	12	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	S-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(SC[6a]OO)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(CHHS)(O)	H(CCHS)	C(SC[6a]OO)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(CHHS)(O)	H(CCHS)	109.4231	0.399	8	109.4231	0.159	8	109.5764	0.177	12	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	S-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(SC[5a]OO)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CHHS)(O)	H(CCHS)	C(SC[5a]OO)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CHHS)(O)	H(CCHS)	108.6260	0.018	2	108.6260	0.000	2	109.5977	3.648	24	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:1:	4:	S-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(SC[6a]OO)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CHHS)(O)	H(CCHS)	C(SC[6a]OO)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CHHS)(O)	H(CCHS)	109.6860	1.974	22	109.6860	3.897	22	109.5977	3.648	24	108.9007	0.957	2591	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCCH)(CCO)(H)2	C(CC[6a]C)(CCHH)(OH)	H(CCCH)	C(CCCH)(CCO)(H)2	C(CC[6a]C)(CCHH)(OH)	H(CCCH)	109.4990	0.054	2	109.4990	0.003	2	109.0494	0.297	48	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCHH)(CCO)(H)2	C(CC[5]C)(CCHH)(OSi)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CC[5]C)(CCHH)(OSi)	H(CCCH)	109.1337	0.195	8	109.1337	0.038	8	109.0494	0.297	48	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCHH)(CCO)(H)2	C(CC[6]N)(CCHH)(OZn)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CC[6]N)(CCHH)(OZn)	H(CCCH)	108.7350	0.228	4	108.7350	0.052	4	109.0494	0.297	48	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCHH)(CCO)(H)2	C(CC[6a]C)(CCHH)(OCu)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CC[6a]C)(CCHH)(OCu)	H(CCCH)	109.1552	0.565	25	109.1552	0.319	25	109.0494	0.297	48	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CCHH)(CCO)(H)2	C(CC[6a]H)(CCHH)(OC)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CC[6a]H)(CCHH)(OC)	H(CCCH)	108.8100	0.017	2	108.8100	0.000	2	109.0494	0.297	48	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CC[5]CC)(CCO)(H)2	C(CC[6a]C)(CCHH)(OH)	H(CCCH)	C(CC[5]CC)(CCO)(H)2	C(CC[6a]C)(CCHH)(OH)	H(CCCH)	108.3745	0.365	4	108.3745	0.133	4	109.0494	0.297	48	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CC[5a]CC)(CCO)(H)2	C(CC[6a]C)(CCHH)(OH)	H(CCCH)	C(CC[5a]CC)(CCO)(H)2	C(CC[6a]C)(CCHH)(OH)	H(CCCH)	109.1170	1.550	2	109.1170	2.402	2	109.0494	0.297	48	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:O-2:	C-4:	C(CC[6a]CH)(CCO)(H)2	C(CC[6a]C)(CCHH)(OSi)	H(CCCH)	C(CC[6a]CH)(CCO)(H)2	C(CC[6a]C)(CCHH)(OSi)	H(CCCH)	109.1320	0.000	1	109.1320	0.000	1	109.0494	0.297	48	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:S-2:	C-4:	C(CCHH)(CCS)(H)2	C(CC[6a]S)(CCHH)(SNi)	H(CCCH)	C(CCHH)(CCS)(H)2	C(CC[6a]S)(CCHH)(SNi)	H(CCCH)	107.6350	1.131	2	107.6350	1.280	2	108.4070	2.146	10	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:S-2:	C-4:	C(CH3)(CCS)(H)2	C(CC[5a]H)(CCHH)(SC)	H(CCCH)	C(CH3)(CCS)(H)2	C(CC[5a]H)(CCHH)(SC)	H(CCCH)	108.5457	2.345	4	108.5457	5.498	4	108.4070	2.146	10	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:S-2:	C-4:	C(CHHO)(CCS)(H)2	C(CC[6a]H)(CCHH)(SC)	H(CCCH)	C(CHHO)(CCS)(H)2	C(CC[6a]H)(CCHH)(SC)	H(CCCH)	108.6542	0.087	4	108.6542	0.007	4	108.4070	2.146	10	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:O-2:	C-4:	C(CC[6a]CH)(CC[6]O)(H)2	C(C[6]C[6]2)(CCHH)(OSi)	H(CCCH)	C(CC[6a]CH)(CC[6]O)(H)2	C(C[6]C[6]2)(CCHH)(OSi)	H(CCCH)	109.0215	0.025	2	109.0215	0.001	2	109.0215	0.001	2	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[5a]CH)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	C(CC[5a]CH)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	107.4435	0.527	2	107.4435	0.278	2	109.0126	0.362	30	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[5a]C[6a]H)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	C(CC[5a]C[6a]H)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	108.4350	0.018	2	108.4350	0.000	2	109.0126	0.362	30	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]CH)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	C(CC[6a]CH)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	109.4170	0.232	11	109.4170	0.054	11	109.0126	0.362	30	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]CO)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(NO)	H(CCCH)	C(CC[6a]CO)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(NO)	H(CCCH)	109.1285	0.006	2	109.1285	0.000	2	109.0126	0.362	30	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]HO)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	C(CC[6a]HO)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	108.4030	0.007	2	108.4030	0.000	2	109.0126	0.362	30	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]HO)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(NS)	H(CCCH)	C(CC[6a]HO)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(NS)	H(CCCH)	108.7630	0.058	2	108.7630	0.003	2	109.0126	0.362	30	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CC[6a]HS)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	C(CC[6a]HS)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	109.5310	0.037	2	109.5310	0.001	2	109.0126	0.362	30	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CN[4]CH)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(NO)	H(CCCH)	C(CN[4]CH)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(NO)	H(CCCH)	109.1975	0.053	2	109.1975	0.003	2	109.0126	0.362	30	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CN[5a]HH)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	C(CN[5a]HH)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	H(CCCH)	109.3223	0.009	3	109.3223	0.000	3	109.0126	0.362	30	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(CN[5a]HH)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(NO)	H(CCCH)	C(CN[5a]HH)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(NO)	H(CCCH)	108.5110	0.007	2	108.5110	0.000	2	109.0126	0.362	30	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CCHH)(CNO)(H)2	C(NB[5x3,4,9x5,6,6]H)(CCHH)(ON)	H(CCCH)	C(CCHH)(CNO)(H)2	C(NB[5x3,4,9x5,6,6]H)(CCHH)(ON)	H(CCCH)	109.1072	0.190	4	109.1072	0.036	4	109.1596	0.168	26	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CCHH)(CNO)(H)2	C(NC[6]H)(CCHH)(OH)	H(CCCH)	C(CCHH)(CNO)(H)2	C(NC[6]H)(CCHH)(OH)	H(CCCH)	108.6245	0.011	4	108.6245	0.000	4	109.1596	0.168	26	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CCHH)(CNO)(H)2	C(NC[6]H)(CCHH)(OLi)	H(CCCH)	C(CCHH)(CNO)(H)2	C(NC[6]H)(CCHH)(OLi)	H(CCCH)	109.5052	0.341	6	109.5052	0.116	6	109.1596	0.168	26	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CH3)(CNO)(H)2	C(NB[3x3,3x5,12x6]H)(CCHH)(OC)	H(CCCH)	C(CH3)(CNO)(H)2	C(NB[3x3,3x5,12x6]H)(CCHH)(OC)	H(CCCH)	109.1197	0.471	7	109.1197	0.222	7	109.1596	0.168	26	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CH3)(CNO)(H)2	C(NB[5x3,4,9x5,6,6]H)(CCHH)(ON)	H(CCCH)	C(CH3)(CNO)(H)2	C(NB[5x3,4,9x5,6,6]H)(CCHH)(ON)	H(CCCH)	109.3590	0.154	4	109.3590	0.024	4	109.1596	0.168	26	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(CHHN)(CNO)(H)2	C(NC[6a]H)(CCHH)(OFe)	H(CCCH)	C(CHHN)(CNO)(H)2	C(NC[6a]H)(CCHH)(OFe)	H(CCCH)	108.9170	0.000	1	108.9170	0.000	1	109.1596	0.168	26	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:S-2:	C-4:	C(CH3)(CNS)(H)2	C(NB[3x3,3x5,12x6]H)(CCHH)(SC)	H(CCCH)	C(CH3)(CNS)(H)2	C(NB[3x3,3x5,12x6]H)(CCHH)(SC)	H(CCCH)	108.9790	0.004	2	108.9790	0.000	2	108.9790	0.000	2	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(C[5]C[5,6a]N[5]H)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a])	H(CC[5]CH)	C(C[5]C[5,6a]N[5]H)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a])	H(CC[5]CH)	109.1983	0.151	4	109.1983	0.023	4	109.0745	0.022	11	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(C[5]C[5,6a]O[5]H)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(NO)	H(CC[5]CH)	C(C[5]C[5,6a]O[5]H)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(NO)	H(CC[5]CH)	108.9215	0.028	2	108.9215	0.001	2	109.0745	0.022	11	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(C[5]N[5]2C)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a])	H(CC[5]CH)	C(C[5]N[5]2C)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a])	H(CC[5]CH)	109.1090	0.052	2	109.1090	0.003	2	109.0745	0.022	11	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(C[5]N[5]O[5]C)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a])	H(CC[5]CH)	C(C[5]N[5]O[5]C)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a])	H(CC[5]CH)	109.0435	0.013	2	109.0435	0.000	2	109.0745	0.022	11	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(C[5]O[5]2C)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(NN)	H(CC[5]CH)	C(C[5]O[5]2C)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(NN)	H(CC[5]CH)	108.8790	0.000	1	108.8790	0.000	1	109.0745	0.022	11	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C[6]-4:C-3:H-1:H-1:	C[5]-3:C-4:O-2:	C-4:	C(C[6]C[6]2Cl)(CC[5]O)(H)2	C(C[5]C[5,6]C[5])(CC[6]HH)(OH)	H(CC[6]CH)	C(C[6]C[6]2Cl)(CC[5]O)(H)2	C(C[5]C[5,6]C[5])(CC[6]HH)(OH)	H(CC[6]CH)	108.6410	0.076	4	108.6410	0.006	4	108.2654	0.167	8	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C[6]-4:C-3:H-1:H-1:	C[5]-3:C-4:O-2:	C-4:	C(C[6]C[6]2O)(CC[5]O)(H)2	C(C[5]C[5,6]C[5])(CC[6]HH)(OSi)	H(CC[6]CH)	C(C[6]C[6]2O)(CC[5]O)(H)2	C(C[5]C[5,6]C[5])(CC[6]HH)(OSi)	H(CC[6]CH)	107.8897	0.089	4	107.8897	0.008	4	108.2654	0.167	8	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(C[6]C[6]2H)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(NN)	H(CC[6]CH)	C(C[6]C[6]2H)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(NN)	H(CC[6]CH)	109.2885	0.046	4	109.2885	0.002	4	109.2885	0.002	4	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	N-4:C-3:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(NCoCC)(CNO)(H)2	C(NC[6a]H)(CHHN)(OCo)	H(CCHN)	C(NCoCC)(CNO)(H)2	C(NC[6a]H)(CHHN)(OCo)	H(CCHN)	109.0330	0.000	1	109.0330	0.000	1	109.5573	0.061	12	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	N-4:C-3:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(NFeCH)(CNO)(H)2	C(NC[6a]H)(CHHN)(OFe)	H(CCHN)	C(NFeCH)(CNO)(H)2	C(NC[6a]H)(CHHN)(OFe)	H(CCHN)	109.6665	0.126	8	109.6665	0.016	8	109.5573	0.061	12	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	N-4:C-3:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(NNiCC)(CNO)(H)2	C(NC[6a]H)(CHHN)(ONi)	H(CCHN)	C(NNiCC)(CNO)(H)2	C(NC[6a]H)(CHHN)(ONi)	H(CCHN)	109.1310	0.000	1	109.1310	0.000	1	109.5573	0.061	12	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	N-4:C-3:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(NZnCC)(CNO)(H)2	C(NC[6a]H)(CHHN)(OZn)	H(CCHN)	C(NZnCC)(CNO)(H)2	C(NC[6a]H)(CHHN)(OZn)	H(CCHN)	109.5960	0.021	2	109.5960	0.000	2	109.5573	0.061	12	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	P-4:C-3:H-1:H-1:	N-3:C-4:O-2:	C-4:	C(PC[6a]2Mo)(CNO)(H)2	C(NC[6a]2)(CHHP)(OMo)	H(CCHP)	C(PC[6a]2Mo)(CNO)(H)2	C(NC[6a]2)(CHHP)(OMo)	H(CCHP)	110.0565	0.100	4	110.0565	0.010	4	110.0565	0.010	4	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:2:	4:	S-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:	C(SC[6a]OO)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CHHS)(NO)	H(CCHS)	C(SC[6a]OO)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CHHS)(NO)	H(CCHS)	109.2315	0.185	4	109.2315	0.034	4	109.2315	0.034	4	109.0553	0.419	161	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	B-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:	C-4:	C(BC[6a]3)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CBHH)(NCH)	H(CBCH)	C(BC[6a]3)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CBHH)(NCH)	H(CBCH)	108.2860	0.020	2	108.2860	0.000	2	108.2860	0.000	2	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	B-4:C-3:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(BC[6a]3)(CCN)(H)2	C(NC[6a]Al)(CBHH)(CCH)	H(CBCH)	C(BC[6a]3)(CCN)(H)2	C(NC[6a]Al)(CBHH)(CCH)	H(CBCH)	105.9910	0.361	2	105.9910	0.130	2	105.9910	0.130	2	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	B-3:C-4:C-3:	C-4:	C(CH3)(CBC)(H)2	C(BC[6a]O)(CCHH)(CCC)	H(CCCH)	C(CH3)(CBC)(H)2	C(BC[6a]O)(CCHH)(CCC)	H(CCCH)	108.9810	0.010	2	108.9810	0.000	2	108.9810	0.000	2	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCCH)(CCC)(H)2	C(CC[5a]H)(CCHH)(CCO)	H(CCCH)	C(CCCH)(CCC)(H)2	C(CC[5a]H)(CCHH)(CCO)	H(CCCH)	108.6330	0.000	1	108.6330	0.000	1	108.8272	0.753	63	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CC[3]O)(CCHH)(CCC)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CC[3]O)(CCHH)(CCC)	H(CCCH)	109.2692	0.081	6	109.2692	0.007	6	108.8272	0.753	63	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CC[5a]H)(CCHH)(CCO)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CC[5a]H)(CCHH)(CCO)	H(CCCH)	108.3515	0.022	2	108.3515	0.000	2	108.8272	0.753	63	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CC[5a]H)(CCHH)(CHO)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CC[5a]H)(CCHH)(CHO)	H(CCCH)	109.1800	0.010	2	109.1800	0.000	2	108.8272	0.753	63	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CC[6]H)(CCHH)(COO)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CC[6]H)(CCHH)(COO)	H(CCCH)	108.4893	0.083	3	108.4893	0.007	3	108.8272	0.753	63	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CC[6a]H)(CCHH)(CCO)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CC[6a]H)(CCHH)(CCO)	H(CCCH)	108.8844	0.232	9	108.8844	0.054	9	108.8272	0.753	63	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CC[6a]O)(CCHH)(CCH)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CC[6a]O)(CCHH)(CCH)	H(CCCH)	108.8365	0.028	2	108.8365	0.001	2	108.8272	0.753	63	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CC[6a]O)(CCHH)(CHH)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CC[6a]O)(CCHH)(CHH)	H(CCCH)	107.6685	0.200	2	107.6685	0.040	2	108.8272	0.753	63	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CCHN)(CCC)(H)2	C(CC[6a]H)(CCHH)(COO)	H(CCCH)	C(CCHN)(CCC)(H)2	C(CC[6a]H)(CCHH)(COO)	H(CCCH)	108.9300	0.276	8	108.9300	0.076	8	108.8272	0.753	63	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CC[5]HH)(CCC)(H)2	C(CC[6a]H)(CCHH)(COO)	H(CCCH)	C(CC[5]HH)(CCC)(H)2	C(CC[6a]H)(CCHH)(COO)	H(CCCH)	109.0385	0.016	2	109.0385	0.000	2	108.8272	0.753	63	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CC[6a]HH)(CCC)(H)2	C(CC[6a]O)(CCHH)(CSS)	H(CCCH)	C(CC[6a]HH)(CCC)(H)2	C(CC[6a]O)(CCHH)(CSS)	H(CCCH)	109.1535	0.019	2	109.1535	0.000	2	108.8272	0.753	63	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CC[5a]H)(CCHH)(CHN)	H(CCCH)	C(CH3)(CCC)(H)2	C(CC[5a]H)(CCHH)(CHN)	H(CCCH)	108.8350	0.008	2	108.8350	0.000	2	108.8272	0.753	63	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CC[6a]C)(CCHH)(CClC)	H(CCCH)	C(CH3)(CCC)(H)2	C(CC[6a]C)(CCHH)(CClC)	H(CCCH)	108.1663	3.476	4	108.1663	12.082	4	108.8272	0.753	63	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CC[6a]C)(CCHH)(CNO)	H(CCCH)	C(CH3)(CCC)(H)2	C(CC[6a]C)(CCHH)(CNO)	H(CCCH)	108.6690	0.387	4	108.6690	0.150	4	108.8272	0.753	63	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CC[6a]C)(CCHH)(CPdN)	H(CCCH)	C(CH3)(CCC)(H)2	C(CC[6a]C)(CCHH)(CPdN)	H(CCCH)	109.0515	0.013	2	109.0515	0.000	2	108.8272	0.753	63	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CC[6a]H)(CCHH)(COO)	H(CCCH)	C(CH3)(CCC)(H)2	C(CC[6a]H)(CCHH)(COO)	H(CCCH)	108.7385	0.222	6	108.7385	0.049	6	108.8272	0.753	63	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CC[6a]O)(CCHH)(CHH)	H(CCCH)	C(CH3)(CCC)(H)2	C(CC[6a]O)(CCHH)(CHH)	H(CCCH)	108.7190	0.037	2	108.7190	0.001	2	108.8272	0.753	63	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CC[6a]Pd)(CCHH)(CCO)	H(CCCH)	C(CH3)(CCC)(H)2	C(CC[6a]Pd)(CCHH)(CCO)	H(CCCH)	109.2610	0.061	2	109.2610	0.004	2	108.8272	0.753	63	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(CHNO)(CCC)(H)2	C(CC[6a]N)(CCHH)(COO)	H(CCCH)	C(CHNO)(CCC)(H)2	C(CC[6a]N)(CCHH)(COO)	H(CCCH)	109.5180	0.041	2	109.5180	0.002	2	108.8272	0.753	63	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:N-3:	C-4:	C(CCHH)(CCN)(H)2	C(CC[6a]C)(CCHH)(NHS)	H(CCCH)	C(CCHH)(CCN)(H)2	C(CC[6a]C)(CCHH)(NHS)	H(CCCH)	108.5840	0.014	2	108.5840	0.000	2	108.9717	0.285	6	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:N-3:	C-4:	C(CC[6a]NiC)(CCN)(H)2	C(CC[6a]H)(CCHH)(NNiH)	H(CCCH)	C(CC[6a]NiC)(CCN)(H)2	C(CC[6a]H)(CCHH)(NNiH)	H(CCCH)	109.6575	0.033	2	109.6575	0.001	2	108.9717	0.285	6	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:N-3:	C-4:	C(CH3)(CCN)(H)2	C(CC[6a]H)(CCHH)(NOO)	H(CCCH)	C(CH3)(CCN)(H)2	C(CC[6a]H)(CCHH)(NOO)	H(CCCH)	108.6735	0.062	2	108.6735	0.004	2	108.9717	0.285	6	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:N-3:	C-4:	C(CC[6a]HN)(CC[5]N)(H)2	C(C[5]C[5]2)(CCHH)(NCH)	H(CCCH)	C(CC[6a]HN)(CC[5]N)(H)2	C(C[5]C[5]2)(CCHH)(NCH)	H(CCCH)	106.3880	0.868	2	106.3880	0.754	2	106.3880	0.754	2	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[3]HH)(CC[6a]C)(H)2	C(C[6a]C[5,6a]C[6a])(CCHH)(CHH)	H(CCCH)	C(CC[3]HH)(CC[6a]C)(H)2	C(C[6a]C[5,6a]C[6a])(CCHH)(CHH)	H(CCCH)	109.2015	0.013	2	109.2015	0.000	2	109.0962	0.609	16	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[5]HH)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	H(CCCH)	C(CC[5]HH)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	H(CCCH)	108.1285	0.042	2	108.1285	0.002	2	109.0962	0.609	16	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[5a]C[6a]H)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	H(CCCH)	C(CC[5a]C[6a]H)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	H(CCCH)	109.1295	0.112	2	109.1295	0.013	2	109.0962	0.609	16	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]CH)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)(CCC)	H(CCCH)	C(CC[6a]CH)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)(CCC)	H(CCCH)	108.7025	0.022	2	108.7025	0.000	2	109.0962	0.609	16	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]CH)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	H(CCCH)	C(CC[6a]CH)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	H(CCCH)	109.1240	0.021	2	109.1240	0.000	2	109.0962	0.609	16	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]CH)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)(CCN)	H(CCCH)	C(CC[6a]CH)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)(CCN)	H(CCCH)	109.4530	0.008	2	109.4530	0.000	2	109.0962	0.609	16	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]CO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)(CCN)	H(CCCH)	C(CC[6a]CO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)(CCN)	H(CCCH)	109.0700	0.041	2	109.0700	0.002	2	109.0962	0.609	16	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]HN)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)(CHH)	H(CCCH)	C(CC[6a]HN)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)(CHH)	H(CCCH)	109.9610	2.271	2	109.9610	5.158	2	109.0962	0.609	16	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:	C-4:	C(CC[5]CC)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(NHH)	H(CCCH)	C(CC[5]CC)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(NHH)	H(CCCH)	108.7210	0.025	2	108.7210	0.001	2	108.7210	0.001	2	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCCH)(CCN)(H)2	C(NC[6a]H)(CCHH)(CCH)	H(CCCH)	C(CCCH)(CCN)(H)2	C(NC[6a]H)(CCHH)(CCH)	H(CCCH)	107.5775	0.281	2	107.5775	0.079	2	108.3313	0.815	24	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CCCH)(CCN)(H)2	C(NC[6a]Ni)(CCHH)(CNO)	H(CCCH)	C(CCCH)(CCN)(H)2	C(NC[6a]Ni)(CCHH)(CNO)	H(CCCH)	108.6060	0.030	2	108.6060	0.001	2	108.3313	0.815	24	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CC[6a]HH)(CCN)(H)2	C(NC[6a]O)(CCHH)(CNO)	H(CCCH)	C(CC[6a]HH)(CCN)(H)2	C(NC[6a]O)(CCHH)(CNO)	H(CCCH)	109.0490	0.020	2	109.0490	0.000	2	108.3313	0.815	24	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CH3)(CCN)(H)2	C(NC[6a]Al)(CCHH)(CCH)	H(CCCH)	C(CH3)(CCN)(H)2	C(NC[6a]Al)(CCHH)(CCH)	H(CCCH)	107.7024	0.098	8	107.7024	0.010	8	108.3313	0.815	24	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CH3)(CCN)(H)2	C(NC[6a]H)(CCHH)(CCC)	H(CCCH)	C(CH3)(CCN)(H)2	C(NC[6a]H)(CCHH)(CCC)	H(CCCH)	109.2830	0.014	2	109.2830	0.000	2	108.3313	0.815	24	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CH3)(CCN)(H)2	C(NC[6a]Ni)(CCHH)(CNO)	H(CCCH)	C(CH3)(CCN)(H)2	C(NC[6a]Ni)(CCHH)(CNO)	H(CCCH)	109.4522	0.185	4	109.4522	0.034	4	108.3313	0.815	24	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CH3)(CCN)(H)2	C(NC[6a]O)(CCHH)(CCH)	H(CCCH)	C(CH3)(CCN)(H)2	C(NC[6a]O)(CCHH)(CCH)	H(CCCH)	106.7605	0.629	2	106.7605	0.395	2	108.3313	0.815	24	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(CH3)(CCN)(H)2	C(NC[6a]Ti)(CCHH)(CCC)	H(CCCH)	C(CH3)(CCN)(H)2	C(NC[6a]Ti)(CCHH)(CCC)	H(CCCH)	108.9855	0.005	2	108.9855	0.000	2	108.3313	0.815	24	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:N-3:	C-4:	C(CH3)(CNN)(H)2	C(NB[3x3,3x5,12x6]H)(CCHH)(NNiC)	H(CCCH)	C(CH3)(CNN)(H)2	C(NB[3x3,3x5,12x6]H)(CCHH)(NNiC)	H(CCCH)	109.5375	0.021	2	109.5375	0.000	2	109.2370	0.148	21	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:N-3:	C-4:	C(CH3)(CNN)(H)2	C(NB[5x3,4,9x5,6,6]H)(CCHH)(NHN)	H(CCCH)	C(CH3)(CNN)(H)2	C(NB[5x3,4,9x5,6,6]H)(CCHH)(NHN)	H(CCCH)	109.5096	0.146	7	109.5096	0.021	7	109.2370	0.148	21	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:N-3:	C-4:	C(CH3)(CNN)(H)2	C(NC[6a]C)(CCHH)(NPdH)	H(CCCH)	C(CH3)(CNN)(H)2	C(NC[6a]C)(CCHH)(NPdH)	H(CCCH)	108.6777	0.131	6	108.6777	0.017	6	109.2370	0.148	21	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:N-3:	C-4:	C(CH3)(CNN)(H)2	C(NC[6a]H)(CCHH)(NPtH)	H(CCCH)	C(CH3)(CNN)(H)2	C(NC[6a]H)(CCHH)(NPtH)	H(CCCH)	109.3780	0.103	6	109.3780	0.011	6	109.2370	0.148	21	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:O-3:	C-4:	C(CHHN)(CNO)(H)2	C(NC[6a]Cu)(CCHH)(OLi2)	H(CCCH)	C(CHHN)(CNO)(H)2	C(NC[6a]Cu)(CCHH)(OLi2)	H(CCCH)	108.3325	0.050	2	108.3325	0.003	2	108.3325	0.003	2	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C-4:C-3:H-1:H-1:	S-3:C-4:C-3:	C-4:	C(CCHH)(CCS)(H)2	C(SC[6a]O)(CCHH)(CSeC)	H(CCCH)	C(CCHH)(CCS)(H)2	C(SC[6a]O)(CCHH)(CSeC)	H(CCCH)	109.2675	0.039	2	109.2675	0.002	2	109.2675	0.002	2	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C[3]-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[3]C[3]2H)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[3]HH)(CC[6a]2)	H(CC[3]CH)	C(C[3]C[3]2H)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[3]HH)(CC[6a]2)	H(CC[3]CH)	109.0080	0.006	2	109.0080	0.000	2	109.0707	0.300	7	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C[3]-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[3]C[3]2H)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[3]HH)(CC[6a]O)	H(CC[3]CH)	C(C[3]C[3]2H)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[3]HH)(CC[6a]O)	H(CC[3]CH)	109.5840	0.027	3	109.5840	0.001	3	109.0707	0.300	7	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C[3]-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[3]C[3]2H)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[3]HH)(CC[6a]P)	H(CC[3]CH)	C(C[3]C[3]2H)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[3]HH)(CC[6a]P)	H(CC[3]CH)	108.3635	0.053	2	108.3635	0.003	2	109.0707	0.300	7	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(C[5]C[5,6]C[5]C)(CCC)(H)2	C(CC[6,6]H)(CC[5]HH)(COO)	H(CC[5]CH)	C(C[5]C[5,6]C[5]C)(CCC)(H)2	C(CC[6,6]H)(CC[5]HH)(COO)	H(CC[5]CH)	107.6255	0.005	2	107.6255	0.000	2	108.1552	0.374	4	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CC[6a]Cl)(CC[5]HH)(CNO)	H(CC[5]CH)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CC[6a]Cl)(CC[5]HH)(CNO)	H(CC[5]CH)	108.6850	0.027	2	108.6850	0.001	2	108.1552	0.374	4	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:	C(C[5]C[5,6a]C[6a]C[5])(CC[5]C)(H)2	C(C[5]C[5,6a]C[5])(CC[5]HH)(COO)	H(CC[5]CH)	C(C[5]C[5,6a]C[6a]C[5])(CC[5]C)(H)2	C(C[5]C[5,6a]C[5])(CC[5]HH)(COO)	H(CC[5]CH)	108.1290	0.035	2	108.1290	0.001	2	108.1290	0.001	2	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[5]C[5,6a]C[5]H)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(CSiC)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]H)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(CSiC)	H(CC[5]CH)	108.2140	0.064	2	108.2140	0.004	2	108.6544	0.356	9	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[5]C[5,6a]C[5]N)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(CCC)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]N)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(CCC)	H(CC[5]CH)	108.4460	0.169	4	108.4460	0.029	4	108.6544	0.356	9	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[5]C[5]N[5]H)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(CHH)	H(CC[5]CH)	C(C[5]C[5]N[5]H)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(CHH)	H(CC[5]CH)	109.6765	0.025	2	109.6765	0.001	2	108.6544	0.356	9	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[5]C[5a]C[5]2)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(CHH)	H(CC[5]CH)	C(C[5]C[5a]C[5]2)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(CHH)	H(CC[5]CH)	108.3250	0.000	1	108.3250	0.000	1	108.6544	0.356	9	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[6]C[6]2C)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(CHH)	H(CC[6]CH)	C(C[6]C[6]2C)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(CHH)	H(CC[6]CH)	109.0865	0.037	2	109.0865	0.001	2	109.0865	0.001	2	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	N[6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(N[6]C[6]2H)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CN[6]HH)(CFH)	H(CN[6]CH)	C(N[6]C[6]2H)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CN[6]HH)(CFH)	H(CN[6]CH)	109.2520	0.006	2	109.2520	0.000	2	109.2520	0.000	2	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	O-4:C-3:H-1:H-1:	C-3:C-4:N-3:	C-4:	C(ONi3)(CCN)(H)2	C(CC[6a]H)(CHHO)(NNiC)	H(CCHO)	C(ONi3)(CCN)(H)2	C(CC[6a]H)(CHHO)(NNiC)	H(CCHO)	109.2085	0.019	2	109.2085	0.000	2	109.2085	0.000	2	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	P-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(PC[6a]2O)(CCC)(H)2	C(CC[6a]H)(CHHP)(COO)	H(CCHP)	C(PC[6a]2O)(CCC)(H)2	C(CC[6a]H)(CHHP)(COO)	H(CCHP)	109.2375	0.023	2	109.2375	0.001	2	110.0983	1.009	4	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	P-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(PO3)(CCC)(H)2	C(CC[6a]H)(CHHP)(COO)	H(CCHP)	C(PO3)(CCC)(H)2	C(CC[6a]H)(CHHP)(COO)	H(CCHP)	110.9590	0.253	2	110.9590	0.064	2	110.0983	1.009	4	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	S-4:C-3:H-1:H-1:	B[5]-3:C-4:C-3:	C-4:	C(SC[6a]OO)(CB[5]C)(H)2	C(B[5]O[5]2)(CHHS)(CHH)	H(CCHS)	C(SC[6a]OO)(CB[5]C)(H)2	C(B[5]O[5]2)(CHHS)(CHH)	H(CCHS)	108.7225	0.005	2	108.7225	0.000	2	108.7225	0.000	2	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	S-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHS)(CCC)	H(CCHS)	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHS)(CCC)	H(CCHS)	108.0992	0.139	4	108.0992	0.019	4	106.1013	14.406	13	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	S-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHS)(CCH)	H(CCHS)	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHS)(CCH)	H(CCHS)	100.6795	0.595	4	100.6795	0.354	4	106.1013	14.406	13	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	S-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHS)(CHH)	H(CCHS)	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHS)(CHH)	H(CCHS)	108.6633	0.138	4	108.6633	0.019	4	106.1013	14.406	13	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	S-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHS)(CHN)	H(CCHS)	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHS)(CHN)	H(CCHS)	109.5490	0.000	1	109.5490	0.000	1	106.1013	14.406	13	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	S-4:C-3:H-1:H-1:	N-3:C-4:C-3:	C-4:	C(SC[6a]OO)(CCN)(H)2	C(NC[6a]S)(CHHS)(CCH)	H(CCHS)	C(SC[6a]OO)(CCN)(H)2	C(NC[6a]S)(CHHS)(CCH)	H(CCHS)	108.7600	0.007	2	108.7600	0.000	2	108.7600	0.000	2	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:3:	4:	Si-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:	C(SiC[6a]CC)(CCC)(H)2	C(CC[6]C)(CSiHH)(COO)	H(CSiCH)	C(SiC[6a]CC)(CCC)(H)2	C(CC[6]C)(CSiHH)(COO)	H(CSiCH)	108.4600	0.137	4	108.4600	0.019	4	108.4600	0.019	4	108.6052	2.041	197	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CC3)(CCC)(H)2	C(CC[5a]H)(CCHH)(CH3)	H(CCCH)	C(CC3)(CCC)(H)2	C(CC[5a]H)(CCHH)(CH3)	H(CCCH)	106.9500	0.085	6	106.9500	0.007	6	108.7188	1.433	81	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CC3)(CCC)(H)2	C(CC[6a]H)(CCHH)(CC3)	H(CCCH)	C(CC3)(CCC)(H)2	C(CC[6a]H)(CCHH)(CC3)	H(CCCH)	107.2890	0.596	4	107.2890	0.355	4	108.7188	1.433	81	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCCH)(CCC)(H)2	C(CC[6]H)(CCHH)(CH3)	H(CCCH)	C(CCCH)(CCC)(H)2	C(CC[6]H)(CCHH)(CH3)	H(CCCH)	108.8890	0.020	2	108.8890	0.000	2	108.7188	1.433	81	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCHH)(CCC)(H)2	C(CC[5,5,6]H)(CCCH)(CCHH)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CC[5,5,6]H)(CCCH)(CCHH)	H(CCCH)	108.1450	0.000	1	108.1450	0.000	1	108.7188	1.433	81	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCHH)(CCC)(H)2	C(CC[5]H)(CCHH)(CH3)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CC[5]H)(CCHH)(CH3)	H(CCCH)	109.1172	0.987	6	109.1172	0.974	6	108.7188	1.433	81	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCHH)(CCC)(H)2	C(CC[6]H)(CCHH)(CH3)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CC[6]H)(CCHH)(CH3)	H(CCCH)	108.4500	0.986	21	108.4500	0.973	21	108.7188	1.433	81	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCHH)(CCC)(H)2	C(CC[6a]B)(CCHH)2	H(CCCH)	C(CCHH)(CCC)(H)2	C(CC[6a]B)(CCHH)2	H(CCCH)	108.5581	0.128	7	108.5581	0.016	7	108.7188	1.433	81	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCHH)(CCC)(H)2	C(CC[6a]H)(CCHH)(CH3)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CC[6a]H)(CCHH)(CH3)	H(CCCH)	107.5290	0.610	2	107.5290	0.372	2	108.7188	1.433	81	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCHH)(CCC)(H)2	C(CC[6a]H)(CCHH)2	H(CCCH)	C(CCHH)(CCC)(H)2	C(CC[6a]H)(CCHH)2	H(CCCH)	112.8460	0.931	2	112.8460	0.866	2	108.7188	1.433	81	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CCHH)(CCC)(H)2	C(CN[5]I)(CCHH)2	H(CCCH)	C(CCHH)(CCC)(H)2	C(CN[5]I)(CCHH)2	H(CCCH)	109.2845	0.237	4	109.2845	0.056	4	108.7188	1.433	81	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CC[3]HH)(CCC)(H)2	C(CC[5,6]H)(CCCH)(CCHH)	H(CCCH)	C(CC[3]HH)(CCC)(H)2	C(CC[5,6]H)(CCCH)(CCHH)	H(CCCH)	108.8972	0.262	4	108.8972	0.069	4	108.7188	1.433	81	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CC[3]HH)(CCC)(H)2	C(CC[5]H)(CCHH)(CH3)	H(CCCH)	C(CC[3]HH)(CCC)(H)2	C(CC[5]H)(CCHH)(CH3)	H(CCCH)	108.6575	0.013	2	108.6575	0.000	2	108.7188	1.433	81	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CC[5]HH)(CCC)(H)2	C(CC[5]H)(CCHH)(CH3)	H(CCCH)	C(CC[5]HH)(CCC)(H)2	C(CC[5]H)(CCHH)(CH3)	H(CCCH)	108.7720	0.024	2	108.7720	0.001	2	108.7188	1.433	81	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CH3)(CCC)(H)2	C(CC[6a]B)(CCHH)2	H(CCCH)	C(CH3)(CCC)(H)2	C(CC[6a]B)(CCHH)2	H(CCCH)	108.9770	0.354	12	108.9770	0.125	12	108.7188	1.433	81	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CH3)(CCC)(H)2	C(CC[6a]C)(CCCH)(CCHH)	H(CCCH)	C(CH3)(CCC)(H)2	C(CC[6a]C)(CCCH)(CCHH)	H(CCCH)	110.6842	0.543	4	110.6842	0.294	4	108.7188	1.433	81	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(CH3)(CCC)(H)2	C(CC[6a]N)(CCHH)(CH3)	H(CCCH)	C(CH3)(CCC)(H)2	C(CC[6a]N)(CCHH)(CH3)	H(CCCH)	109.2925	0.006	2	109.2925	0.000	2	108.7188	1.433	81	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C[4]-3:C-4:C-4:	C-4:	C(CC[5,6]HH)(CC[4]C)(H)2	C(C[4]C[4]2)(CCHH)(CH3)	H(CCCH)	C(CC[5,6]HH)(CC[4]C)(H)2	C(C[4]C[4]2)(CCHH)(CH3)	H(CCCH)	108.5679	0.246	10	108.5679	0.060	10	108.5679	0.060	10	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5,6]HH)(CC[5]C)(H)2	C(C[5]C[5]O[5])(CCHH)(CH3)	H(CCCH)	C(CC[5,6]HH)(CC[5]C)(H)2	C(C[5]C[5]O[5])(CCHH)(CH3)	H(CCCH)	108.1125	0.009	2	108.1125	0.000	2	108.2305	1.193	41	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	H(CCCH)	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	H(CCCH)	107.7505	0.884	12	107.7505	0.782	12	108.2305	1.193	41	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]O[5])(CCHH)(CH3)	H(CCCH)	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]O[5])(CCHH)(CH3)	H(CCCH)	106.6495	1.613	2	106.6495	2.601	2	108.2305	1.193	41	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[5]HO)(CC[5]C)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	H(CCCH)	C(CC[5]HO)(CC[5]C)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	H(CCCH)	108.8916	0.844	8	108.8916	0.712	8	108.2305	1.193	41	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[6]HH)(CC[5]C)(H)2	C(C[5]C[5,5]C[5])(CCHH)(CH3)	H(CCCH)	C(CC[6]HH)(CC[5]C)(H)2	C(C[5]C[5,5]C[5])(CCHH)(CH3)	H(CCCH)	106.2860	0.038	2	106.2860	0.001	2	108.2305	1.193	41	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[6]HH)(CC[5]C)(H)2	C(C[5]C[5,6]C[5])(CCHH)(CH3)	H(CCCH)	C(CC[6]HH)(CC[5]C)(H)2	C(C[5]C[5,6]C[5])(CCHH)(CH3)	H(CCCH)	109.1620	0.000	1	109.1620	0.000	1	108.2305	1.193	41	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[6]HH)(CC[5]C)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	H(CCCH)	C(CC[6]HH)(CC[5]C)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	H(CCCH)	109.0433	0.081	9	109.0433	0.007	9	108.2305	1.193	41	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[6a]CC)(CC[5]C)(H)2	C(C[5]C[5,6a]C[5])(CCHH)(CH3)	H(CCCH)	C(CC[6a]CC)(CC[5]C)(H)2	C(C[5]C[5,6a]C[5])(CCHH)(CH3)	H(CCCH)	107.5920	1.335	3	107.5920	1.783	3	108.2305	1.193	41	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[6a]HO)(CC[5]C)(H)2	C(C[5]C[5]O[5])(CCHH)(CC3)	H(CCCH)	C(CC[6a]HO)(CC[5]C)(H)2	C(C[5]C[5]O[5])(CCHH)(CC3)	H(CCCH)	108.9440	0.028	2	108.9440	0.001	2	108.2305	1.193	41	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:C-4:	C-4:	C(CC[5]HO)(CC[6]C)(H)2	C(C[6]C[6]2)(CCHH)(CH3)	H(CCCH)	C(CC[5]HO)(CC[6]C)(H)2	C(C[6]C[6]2)(CCHH)(CH3)	H(CCCH)	108.3465	0.009	2	108.3465	0.000	2	108.7548	0.222	4	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:C-4:	C-4:	C(CC[6a]2H)(CC[6]C)(H)2	C(C[6]C[6]2)(CCHH)(CH3)	H(CCCH)	C(CC[6a]2H)(CC[6]C)(H)2	C(C[6]C[6]2)(CCHH)(CH3)	H(CCCH)	109.1630	0.018	2	109.1630	0.000	2	108.7548	0.222	4	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCCN)(CCN)(H)2	C(NC[6a]H)(CCHH)(CH3)	H(CCCH)	C(CCCN)(CCN)(H)2	C(NC[6a]H)(CCHH)(CH3)	H(CCCH)	108.2535	0.415	8	108.2535	0.172	8	108.5102	0.209	20	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCCO)(CCN)(H)2	C(NC[6]Al)(CCHH)(CH3)	H(CCCH)	C(CCCO)(CCN)(H)2	C(NC[6]Al)(CCHH)(CH3)	H(CCCH)	109.1234	0.160	5	109.1234	0.026	5	108.5102	0.209	20	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCCO)(CCN)(H)2	C(NC[6]Li)(CCHH)(CH3)	H(CCCH)	C(CCCO)(CCN)(H)2	C(NC[6]Li)(CCHH)(CH3)	H(CCCH)	108.4485	0.033	2	108.4485	0.001	2	108.5102	0.209	20	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCCO)(CCN)(H)2	C(NC[6]Zn)(CCHH)(CH3)	H(CCCH)	C(CCCO)(CCN)(H)2	C(NC[6]Zn)(CCHH)(CH3)	H(CCCH)	108.3400	0.034	2	108.3400	0.001	2	108.5102	0.209	20	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C-4:C-3:H-1:H-1:	N-3:C-4:C-4:	C-4:	C(CCCO)(CCN)(H)2	C(NC[6a]Zn)(CCHH)(CH3)	H(CCCH)	C(CCCO)(CCN)(H)2	C(NC[6a]Zn)(CCHH)(CH3)	H(CCCH)	108.3273	0.201	3	108.3273	0.040	3	108.5102	0.209	20	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C[5]-4:C-3:H-1:H-1:	C[4]-3:C-4:C-4:	C-4:	C(C[5]C[5]2Ti)(CC[4]C)(H)2	C(C[4]Si[4]C[4])(CC[5]HH)(CC3)	H(CC[5]CH)	C(C[5]C[5]2Ti)(CC[4]C)(H)2	C(C[4]Si[4]C[4])(CC[5]HH)(CC3)	H(CC[5]CH)	109.1390	4.019	2	109.1390	16.154	2	109.1390	16.154	2	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C[5]-4:C-3:H-1:H-1:	C[4]-3:C-4:Si-4:	C-4:	C(C[5]C[5]2Ti)(CC[4]Si)(H)2	C(C[4]Si[4]C[4])(CC[5]HH)(SiC3)	H(CC[5]CH)	C(C[5]C[5]2Ti)(CC[4]Si)(H)2	C(C[4]Si[4]C[4])(CC[5]HH)(SiC3)	H(CC[5]CH)	107.6208	0.742	4	107.6208	0.550	4	107.6208	0.550	4	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	C[6]-4:C-3:H-1:H-1:	C[4]-3:C-4:C-4:	C-4:	C(C[6]C[6]N[6]H)(CC[4]C)(H)2	C(C[4]C[4,5]C[4])(CC[6]HH)(CH3)	H(CC[6]CH)	C(C[6]C[6]N[6]H)(CC[4]C)(H)2	C(C[4]C[4,5]C[4])(CC[6]HH)(CH3)	H(CC[6]CH)	107.0850	0.021	2	107.0850	0.000	2	107.0850	0.000	2	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	P-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(PC[6a]2Cr)(CCC)(H)2	C(CC[6]H)(CHHP)(CH3)	H(CCHP)	C(PC[6a]2Cr)(CCC)(H)2	C(CC[6]H)(CHHP)(CH3)	H(CCHP)	109.1250	0.025	2	109.1250	0.001	2	109.5891	0.087	15	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	P-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(PC[6a]2Mn)(CCC)(H)2	C(CC[5]H)(CHHP)(CH3)	H(CCHP)	C(PC[6a]2Mn)(CCC)(H)2	C(CC[5]H)(CHHP)(CH3)	H(CCHP)	109.5489	0.183	9	109.5489	0.034	9	109.5891	0.087	15	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	P-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(PRuCC)(CCC)(H)2	C(CC[6a]H)(CRuCH)(CHHP)	H(CCHP)	C(PRuCC)(CCC)(H)2	C(CC[6a]H)(CRuCH)(CHHP)	H(CCHP)	109.9117	0.170	4	109.9117	0.029	4	109.5891	0.087	15	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	3:4:4:	4:	S-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C-4:	C(SC[6a]OO)(CCC)(H)2	C(CC[3]H)(CHHS)(CH3)	H(CCHS)	C(SC[6a]OO)(CCC)(H)2	C(CC[3]H)(CHHS)(CH3)	H(CCHS)	109.0910	0.597	4	109.0910	0.357	4	109.0910	0.357	4	108.6213	1.204	183	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:Br-1:H-1:	C-4:O-1:O-1:	C-4:	C(CCHH)(COO)(Br)(H)	C(CBrCH)(O)2	H(CBrCC)	C(CCHH)(COO)(Br)(H)	C(CBrCH)(O)2	H(CBrCC)	109.0063	0.394	3	109.0063	0.155	3	109.0063	0.155	3	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:Cl-1:H-1:	C-4:	C(CClHH)(CClH)(Cl)(H)	C(CClCH)(Cl)(H)	H(CClCC)	C(CClHH)(CClH)(Cl)(H)	C(CClCH)(Cl)(H)	H(CClCC)	106.7190	0.000	1	106.7190	0.000	1	106.7190	0.000	1	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:O-1:O-1:	C-4:	C(CCHH)(COO)(Cl)(H)	C(CClCH)(O)2	H(CClCC)	C(CCHH)(COO)(Cl)(H)	C(CClCH)(O)2	H(CClCC)	108.6160	0.347	3	108.6160	0.121	3	108.6160	0.121	3	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-1:C-1:	C-4:	C(CHHP)(CCC)(H)2	C(CCHH)(C)2	H(CCCH)	C(CHHP)(CCC)(H)2	C(CCHH)(C)2	H(CCCH)	109.2915	0.073	2	109.2915	0.005	2	109.2915	0.005	2	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CC3)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	C(CC3)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	116.2810	4.345	4	116.2810	18.880	4	109.4972	17.839	278	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CCHH)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	C(CCHH)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	109.4378	4.387	171	109.4378	19.246	171	109.4972	17.839	278	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CCHN)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	C(CCHN)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	109.3238	0.680	4	109.3238	0.462	4	109.4972	17.839	278	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CCHS)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	C(CCHS)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	108.6515	0.175	2	108.6515	0.031	2	109.4972	17.839	278	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CC[5]HH)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	C(CC[5]HH)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	109.5008	1.115	6	109.5008	1.244	6	109.4972	17.839	278	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CC[6a]C[6]H)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	C(CC[6a]C[6]H)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	112.2020	5.855	2	112.2020	34.279	2	109.4972	17.839	278	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	C(CC[6a]HH)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	108.5715	0.053	2	108.5715	0.003	2	109.4972	17.839	278	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CH3)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	C(CH3)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	108.9650	4.090	47	108.9650	16.728	47	109.4972	17.839	278	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CHHN)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	C(CHHN)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	110.9767	1.812	10	110.9767	3.282	10	109.4972	17.839	278	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CHHO)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	C(CHHO)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	110.1564	1.433	18	110.1564	2.052	18	109.4972	17.839	278	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CHHP)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	C(CHHP)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	108.5510	0.020	2	108.5510	0.000	2	109.4972	17.839	278	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CIrCH)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	C(CIrCH)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	110.1015	0.043	2	110.1015	0.002	2	109.4972	17.839	278	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CN[5]HH)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	C(CN[5]HH)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	112.0260	2.733	4	112.0260	7.468	4	109.4972	17.839	278	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CN[5a]HH)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	C(CN[5a]HH)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	94.6482	0.043	2	94.6482	0.002	2	109.4972	17.839	278	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(CN[6]HH)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	C(CN[6]HH)(CHH)(H)2	C(CCHH)(H)2	H(CCCH)	109.7230	0.052	2	109.7230	0.003	2	109.4972	17.839	278	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:H-1:O-1:	C-4:	C(CCCH)(CHO)(H)2	C(CCHH)(H)(O)	H(CCCH)	C(CCCH)(CHO)(H)2	C(CCHH)(H)(O)	H(CCCH)	107.8420	0.010	2	107.8420	0.000	2	108.8714	0.162	28	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:H-1:O-1:	C-4:	C(CCHH)(CHO)(H)2	C(CCHH)(H)(O)	H(CCCH)	C(CCHH)(CHO)(H)2	C(CCHH)(H)(O)	H(CCCH)	108.4665	0.046	2	108.4665	0.002	2	108.8714	0.162	28	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:H-1:O-1:	C-4:	C(CCHN)(CHO)(H)2	C(CCHH)(H)(O)	H(CCCH)	C(CCHN)(CHO)(H)2	C(CCHH)(H)(O)	H(CCCH)	109.2185	0.091	8	109.2185	0.008	8	108.8714	0.162	28	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:H-1:O-1:	C-4:	C(CC[5a]C[6a]H)(CHO)(H)2	C(CCHH)(H)(O)	H(CCCH)	C(CC[5a]C[6a]H)(CHO)(H)2	C(CCHH)(H)(O)	H(CCCH)	109.0295	0.013	2	109.0295	0.000	2	108.8714	0.162	28	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:H-1:O-1:	C-4:	C(CC[6a]CH)(CHO)(H)2	C(CCHH)(H)(O)	H(CCCH)	C(CC[6a]CH)(CHO)(H)2	C(CCHH)(H)(O)	H(CCCH)	108.9515	0.244	8	108.9515	0.060	8	108.8714	0.162	28	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:H-1:O-1:	C-4:	C(CC[6a]C[5]H)(CHO)(H)2	C(CCHH)(H)(O)	H(CCCH)	C(CC[6a]C[5]H)(CHO)(H)2	C(CCHH)(H)(O)	H(CCCH)	108.9555	0.026	2	108.9555	0.001	2	108.8714	0.162	28	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:H-1:O-1:	C-4:	C(CC[6a]HP)(CHO)(H)2	C(CCHH)(H)(O)	H(CCCH)	C(CC[6a]HP)(CHO)(H)2	C(CCHH)(H)(O)	H(CCCH)	108.7795	0.005	2	108.7795	0.000	2	108.8714	0.162	28	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:H-1:O-1:	C-4:	C(CSi2H)(CHO)(H)2	C(CCHH)(H)(O)	H(CCCH)	C(CSi2H)(CHO)(H)2	C(CCHH)(H)(O)	H(CCCH)	108.4465	0.012	2	108.4465	0.000	2	108.8714	0.162	28	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(CCCH)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	C(CCCH)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	108.7662	0.655	50	108.7662	0.428	50	108.5310	0.943	829	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(CCCO)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	C(CCCO)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	108.5748	1.260	28	108.5748	1.587	28	108.5310	0.943	829	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(CCHH)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	C(CCHH)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	108.4716	0.974	542	108.4716	0.949	542	108.5310	0.943	829	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(CCHN)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	C(CCHN)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	108.2424	1.670	22	108.2424	2.788	22	108.5310	0.943	829	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(CCHO)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	C(CCHO)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	108.8393	0.285	19	108.8393	0.081	19	108.5310	0.943	829	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(CC[5]HH)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	C(CC[5]HH)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	108.5995	0.295	4	108.5995	0.087	4	108.5310	0.943	829	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(CC[5]HN)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	C(CC[5]HN)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	108.6718	0.264	4	108.6718	0.070	4	108.5310	0.943	829	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(CC[5]HO)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	C(CC[5]HO)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	108.3705	0.035	2	108.3705	0.001	2	108.5310	0.943	829	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(CC[5a]HH)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	C(CC[5a]HH)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	108.5863	0.919	6	108.5863	0.844	6	108.5310	0.943	829	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(CC[6]HH)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	C(CC[6]HH)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	108.2280	0.038	2	108.2280	0.001	2	108.5310	0.943	829	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(CC[6a]CH)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	C(CC[6a]CH)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	108.6456	0.706	26	108.6456	0.499	26	108.5310	0.943	829	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(CC[6a]HH)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	C(CC[6a]HH)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	108.8627	0.376	25	108.8627	0.141	25	108.5310	0.943	829	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(CC[6a]HN)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	C(CC[6a]HN)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	109.1115	0.008	2	109.1115	0.000	2	108.5310	0.943	829	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(CC[6a]HO)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	C(CC[6a]HO)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	109.1745	0.070	2	109.1745	0.005	2	108.5310	0.943	829	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(CH3)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	C(CH3)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	108.0366	1.669	16	108.0366	2.786	16	108.5310	0.943	829	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(CHHN)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	C(CHHN)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	108.3865	1.004	38	108.3865	1.009	38	108.5310	0.943	829	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(CHHO)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	C(CHHO)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	108.5810	0.000	1	108.5810	0.000	1	108.5310	0.943	829	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(CHHP)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	C(CHHP)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	108.7989	0.559	12	108.7989	0.313	12	108.5310	0.943	829	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(CHHS)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	C(CHHS)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	109.5977	0.896	8	109.5977	0.802	8	108.5310	0.943	829	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(CN[5]HH)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	C(CN[5]HH)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	108.9571	0.311	7	108.9571	0.097	7	108.5310	0.943	829	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(CN[5a]HH)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	C(CN[5a]HH)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	108.5617	0.925	4	108.5617	0.856	4	108.5310	0.943	829	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(CN[6]CH)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	C(CN[6]CH)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	108.9730	0.047	2	108.9730	0.002	2	108.5310	0.943	829	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(CN[6]HH)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	C(CN[6]HH)(COO)(H)2	C(CCHH)(O)2	H(CCCH)	109.0143	0.259	7	109.0143	0.067	7	108.5310	0.943	829	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:N-1:	C-4:O-1:O-1:	C-4:	C(CC[6a]HH)(COO)(H)(N)	C(CCHN)(O)2	H(CCCN)	C(CC[6a]HH)(COO)(H)(N)	C(CCHN)(O)2	H(CCCN)	108.1600	0.277	2	108.1600	0.077	2	108.1600	0.077	2	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C-4:C-3:H-1:O-1:	C-4:O-1:O-1:	C-4:	C(CCHO)(COO)(H)(O)	C(CCHO)(O)2	H(CCCO)	C(CCHO)(COO)(H)(O)	C(CCHO)(O)2	H(CCCO)	108.4737	0.698	9	108.4737	0.488	9	108.4737	0.488	9	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C[3]-4:C-3:H-1:H-1:	C-4:H-1:O-1:	C-4:	C(C[3]C[3]2C)(CHO)(H)2	C(CC[3]HH)(H)(O)	H(CC[3]CH)	C(C[3]C[3]2C)(CHO)(H)2	C(CC[3]HH)(H)(O)	H(CC[3]CH)	109.1565	0.077	2	109.1565	0.006	2	109.1565	0.006	2	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C[5,5]-4:C-3:H-1:H-1:	C-4:H-1:O-1:	C-4:	C(C[5,5]C[5,5]C[5]2)(CHO)(H)2	C(CC[5,5]HH)(H)(O)	H(CC[5,5]CH)	C(C[5,5]C[5,5]C[5]2)(CHO)(H)2	C(CC[5,5]HH)(H)(O)	H(CC[5,5]CH)	107.6915	0.009	2	107.6915	0.000	2	107.6915	0.000	2	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(C[5,6]O[5,6]C[5]C[6])(COO)(H)2	C(CC[5,6]HH)(O)2	H(CC[5,6]CH)	C(C[5,6]O[5,6]C[5]C[6])(COO)(H)2	C(CC[5,6]HH)(O)2	H(CC[5,6]CH)	107.7430	1.871	2	107.7430	3.501	2	107.7430	3.501	2	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:H-1:O-1:	C-4:	C(C[5]C[5]N[5]C)(CHO)(H)2	C(CC[5]HH)(H)(O)	H(CC[5]CH)	C(C[5]C[5]N[5]C)(CHO)(H)2	C(CC[5]HH)(H)(O)	H(CC[5]CH)	108.1100	0.000	1	108.1100	0.000	1	108.1100	0.000	1	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(C[5]C[5,6a]C[5]C)(COO)(H)2	C(CC[5]HH)(O)2	H(CC[5]CH)	C(C[5]C[5,6a]C[5]C)(COO)(H)2	C(CC[5]HH)(O)2	H(CC[5]CH)	109.0935	0.016	2	109.0935	0.000	2	108.6670	0.243	4	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(C[5]N[5,6]C[5]C)(COO)(H)2	C(CC[5]HH)(O)2	H(CC[5]CH)	C(C[5]N[5,6]C[5]C)(COO)(H)2	C(CC[5]HH)(O)2	H(CC[5]CH)	108.2405	0.018	2	108.2405	0.000	2	108.6670	0.243	4	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(C[6]C[6]2H)(CHH)(H)2	C(CC[6]HH)(H)2	H(CC[6]CH)	C(C[6]C[6]2H)(CHH)(H)2	C(CC[6]HH)(H)2	H(CC[6]CH)	109.4120	0.074	2	109.4120	0.005	2	109.0370	0.189	4	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(C[6]C[6]N[6]H)(CHH)(H)2	C(CC[6]HH)(H)2	H(CC[6]CH)	C(C[6]C[6]N[6]H)(CHH)(H)2	C(CC[6]HH)(H)2	H(CC[6]CH)	108.6620	0.020	2	108.6620	0.000	2	109.0370	0.189	4	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:H-1:O-1:	C-4:	C(C[6]C[5,6]C[6]H)(CHO)(H)2	C(CC[6]HH)(H)(O)	H(CC[6]CH)	C(C[6]C[5,6]C[6]H)(CHO)(H)2	C(CC[6]HH)(H)(O)	H(CC[6]CH)	108.7023	0.192	3	108.7023	0.037	3	108.6954	0.166	15	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:H-1:O-1:	C-4:	C(C[6]C[5a,6]C[6]H)(CHO)(H)2	C(CC[6]HH)(H)(O)	H(CC[6]CH)	C(C[6]C[5a,6]C[6]H)(CHO)(H)2	C(CC[6]HH)(H)(O)	H(CC[6]CH)	108.3490	0.025	2	108.3490	0.001	2	108.6954	0.166	15	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:H-1:O-1:	C-4:	C(C[6]C[6,6]C[6]H)(CHO)(H)2	C(CC[6]HH)(H)(O)	H(CC[6]CH)	C(C[6]C[6,6]C[6]H)(CHO)(H)2	C(CC[6]HH)(H)(O)	H(CC[6]CH)	108.4685	0.066	4	108.4685	0.004	4	108.6954	0.166	15	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:H-1:O-1:	C-4:	C(C[6]C[6,6a]C[5,6]H)(CHO)(H)2	C(CC[6]HH)(H)(O)	H(CC[6]CH)	C(C[6]C[6,6a]C[5,6]H)(CHO)(H)2	C(CC[6]HH)(H)(O)	H(CC[6]CH)	108.8065	0.032	2	108.8065	0.001	2	108.6954	0.166	15	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:H-1:O-1:	C-4:	C(C[6]C[6,6a]C[6]H)(CHO)(H)2	C(CC[6]HH)(H)(O)	H(CC[6]CH)	C(C[6]C[6,6a]C[6]H)(CHO)(H)2	C(CC[6]HH)(H)(O)	H(CC[6]CH)	108.4645	0.022	2	108.4645	0.000	2	108.6954	0.166	15	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:H-1:O-1:	C-4:	C(C[6]C[6]2H)(CHO)(H)2	C(CC[6]HH)(H)(O)	H(CC[6]CH)	C(C[6]C[6]2H)(CHO)(H)2	C(CC[6]HH)(H)(O)	H(CC[6]CH)	109.6050	0.006	2	109.6050	0.000	2	108.6954	0.166	15	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(C[6]C[6]2C)(COO)(H)2	C(CC[6]HH)(O)2	H(CC[6]CH)	C(C[6]C[6]2C)(COO)(H)2	C(CC[6]HH)(O)2	H(CC[6]CH)	107.6986	1.179	17	107.6986	1.390	17	107.9301	2.258	27	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(C[6]C[6]2N)(COO)(H)2	C(CC[6]HH)(O)2	H(CC[6]CH)	C(C[6]C[6]2N)(COO)(H)2	C(CC[6]HH)(O)2	H(CC[6]CH)	109.5927	0.985	4	109.5927	0.971	4	107.9301	2.258	27	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(C[6]C[6]N[6]H)(COO)(H)2	C(CC[6]HH)(O)2	H(CC[6]CH)	C(C[6]C[6]N[6]H)(COO)(H)2	C(CC[6]HH)(O)2	H(CC[6]CH)	107.4777	2.018	6	107.4777	4.072	6	107.9301	2.258	27	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	N-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(NC3)(CHH)(H)2	C(CHHN)(H)2	H(CCHN)	C(NC3)(CHH)(H)2	C(CHHN)(H)2	H(CCHN)	108.3634	1.037	20	108.3634	1.076	20	108.3982	2.296	34	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	N-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(NCCH)(CHH)(H)2	C(CHHN)(H)2	H(CCHN)	C(NCCH)(CHH)(H)2	C(CHHN)(H)2	H(CCHN)	105.1305	0.668	2	105.1305	0.447	2	108.3982	2.296	34	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	N-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(NFeCC)(CHH)(H)2	C(CHHN)(H)2	H(CCHN)	C(NFeCC)(CHH)(H)2	C(CHHN)(H)2	H(CCHN)	106.7840	0.007	2	106.7840	0.000	2	108.3982	2.296	34	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	N-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(NH3)(CHH)(H)2	C(CHHN)(H)2	H(CCHN)	C(NH3)(CHH)(H)2	C(CHHN)(H)2	H(CCHN)	108.6420	0.061	4	108.6420	0.004	4	108.3982	2.296	34	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	N-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(NMgCC)(CHH)(H)2	C(CHHN)(H)2	H(CCHN)	C(NMgCC)(CHH)(H)2	C(CHHN)(H)2	H(CCHN)	111.0105	0.151	4	111.0105	0.023	4	108.3982	2.296	34	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	N-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(NRuCC)(CHH)(H)2	C(CHHN)(H)2	H(CCHN)	C(NRuCC)(CHH)(H)2	C(CHHN)(H)2	H(CCHN)	107.9165	0.472	2	107.9165	0.222	2	108.3982	2.296	34	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	N-4:C-3:H-1:H-1:	C-4:H-1:O-1:	C-4:	C(NFeCC)(CHO)(H)2	C(CHHN)(H)(O)	H(CCHN)	C(NFeCC)(CHO)(H)2	C(CHHN)(H)(O)	H(CCHN)	108.8190	0.016	2	108.8190	0.000	2	108.8190	0.000	2	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(NC3)(COO)(H)2	C(CHHN)(O)2	H(CCHN)	C(NC3)(COO)(H)2	C(CHHN)(O)2	H(CCHN)	107.8235	0.660	53	107.8235	0.436	53	109.2868	1.463	366	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(NCCH)(COO)(H)2	C(CHHN)(O)2	H(CCHN)	C(NCCH)(COO)(H)2	C(CHHN)(O)2	H(CCHN)	109.4235	1.503	79	109.4235	2.260	79	109.2868	1.463	366	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(NCCO)(COO)(H)2	C(CHHN)(O)2	H(CCHN)	C(NCCO)(COO)(H)2	C(CHHN)(O)2	H(CCHN)	108.6910	0.009	4	108.6910	0.000	4	109.2868	1.463	366	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(NCHH)(COO)(H)2	C(CHHN)(O)2	H(CCHN)	C(NCHH)(COO)(H)2	C(CHHN)(O)2	H(CCHN)	109.5136	1.192	67	109.5136	1.420	67	109.2868	1.463	366	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(NC[6]CH)(COO)(H)2	C(CHHN)(O)2	H(CCHN)	C(NC[6]CH)(COO)(H)2	C(CHHN)(O)2	H(CCHN)	109.2310	0.000	1	109.2310	0.000	1	109.2868	1.463	366	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(NH3)(COO)(H)2	C(CHHN)(O)2	H(CCHN)	C(NH3)(COO)(H)2	C(CHHN)(O)2	H(CCHN)	109.6202	0.801	162	109.6202	0.642	162	109.2868	1.463	366	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	N[3x6]-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(N[3x6]C[6,6]3)(COO)(H)2	C(CN[3x6]HH)(O)2	H(CN[3x6]CH)	C(N[3x6]C[6,6]3)(COO)(H)2	C(CN[3x6]HH)(O)2	H(CN[3x6]CH)	107.8190	0.088	13	107.8190	0.008	13	107.8190	0.008	13	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	N[5,5]-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(N[5,5]Ga[4x5]C[5]2)(COO)(H)2	C(CN[5,5]HH)(O)2	H(CN[5,5]CH)	C(N[5,5]Ga[4x5]C[5]2)(COO)(H)2	C(CN[5,5]HH)(O)2	H(CN[5,5]CH)	107.6625	0.094	2	107.6625	0.009	2	107.6625	0.009	2	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	N[5]-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(N[5]C[5]2H)(COO)(H)2	C(CN[5]HH)(O)2	H(CN[5]CH)	C(N[5]C[5]2H)(COO)(H)2	C(CN[5]HH)(O)2	H(CN[5]CH)	110.0760	0.055	2	110.0760	0.003	2	110.0760	0.003	2	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	N[6]-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(N[6]C[6]2H)(COO)(H)2	C(CN[6]HH)(O)2	H(CN[6]CH)	C(N[6]C[6]2H)(COO)(H)2	C(CN[6]HH)(O)2	H(CN[6]CH)	107.2320	2.997	2	107.2320	8.980	2	107.2320	8.980	2	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	P-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(PC[6a]FeC)(CHH)(H)2	C(CHHP)(H)2	H(CCHP)	C(PC[6a]FeC)(CHH)(H)2	C(CHHP)(H)2	H(CCHP)	108.5755	1.752	2	108.5755	3.068	2	109.8511	2.702	8	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	P-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(PPtCC)(CHH)(H)2	C(CHHP)(H)2	H(CCHP)	C(PPtCC)(CHH)(H)2	C(CHHP)(H)2	H(CCHP)	111.4745	0.156	2	111.4745	0.024	2	109.8511	2.702	8	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	P-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(PReCC)(CHH)(H)2	C(CHHP)(H)2	H(CCHP)	C(PReCC)(CHH)(H)2	C(CHHP)(H)2	H(CCHP)	109.4415	1.201	2	109.4415	1.443	2	109.8511	2.702	8	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	P-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:	C(PReCH)(CHH)(H)2	C(CHHP)(H)2	H(CCHP)	C(PReCH)(CHH)(H)2	C(CHHP)(H)2	H(CCHP)	109.9130	2.348	2	109.9130	5.511	2	109.8511	2.702	8	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	P-4:C-3:H-1:H-1:	C-4:H-1:O-1:	C-4:	C(PC[6a]2Ni)(CHO)(H)2	C(CHHP)(H)(O)	H(CCHP)	C(PC[6a]2Ni)(CHO)(H)2	C(CHHP)(H)(O)	H(CCHP)	108.8115	0.046	2	108.8115	0.002	2	108.8115	0.002	2	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	P-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(PO3)(COO)(H)2	C(CHHP)(O)2	H(CCHP)	C(PO3)(COO)(H)2	C(CHHP)(O)2	H(CCHP)	111.3743	2.469	4	111.3743	6.096	4	111.3743	6.096	4	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:1:1:	4:	S-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:	C(SC[6a]OO)(COO)(H)2	C(CHHS)(O)2	H(CCHS)	C(SC[6a]OO)(COO)(H)2	C(CHHS)(O)2	H(CCHS)	109.7485	0.029	2	109.7485	0.001	2	109.7485	0.001	2	108.8656	4.143	1649	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:Br-1:H-1:	C-4:O-2:O-1:	C-4:	C(CBrCH)(COO)(Br)(H)	C(CBrCH)(OH)(O)	H(CBrCC)	C(CBrCH)(COO)(Br)(H)	C(CBrCH)(OH)(O)	H(CBrCC)	109.6153	0.167	4	109.6153	0.028	4	109.6005	1.772	11	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:Br-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(Br)(H)	C(CBrCH)(OC)(O)	H(CBrCC)	C(CCHH)(COO)(Br)(H)	C(CBrCH)(OC)(O)	H(CBrCC)	110.9730	0.397	2	110.9730	0.158	2	109.6005	1.772	11	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:Br-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(Br)(H)	C(CBrCH)(OH)(O)	H(CBrCC)	C(CCHH)(COO)(Br)(H)	C(CBrCH)(OH)(O)	H(CBrCC)	109.1800	1.087	3	109.1800	1.182	3	109.6005	1.772	11	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:Br-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]BrH)(COO)(Br)(H)	C(CBrCH)(OSn)(O)	H(CBrCC)	C(CC[6a]BrH)(COO)(Br)(H)	C(CBrCH)(OSn)(O)	H(CBrCC)	106.6350	0.000	1	106.6350	0.000	1	109.6005	1.772	11	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:Br-1:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(Br)(H)	C(CBrCH)(OC[6])(O)	H(CBrCC)	C(CH3)(COO)(Br)(H)	C(CBrCH)(OC[6])(O)	H(CBrCC)	111.0230	0.000	1	111.0230	0.000	1	109.6005	1.772	11	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:N-2:O-1:	C-4:	C(CCHH)(CNO)(Cl)(H)	C(CClCH)(NC[6])(O)	H(CClCC)	C(CCHH)(CNO)(Cl)(H)	C(CClCH)(NC[6])(O)	H(CClCC)	110.0020	0.000	1	110.0020	0.000	1	110.0020	0.000	1	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(Cl)(H)	C(CClCH)(OH)(O)	H(CClCC)	C(CCHH)(COO)(Cl)(H)	C(CClCH)(OH)(O)	H(CClCC)	110.2450	0.000	1	110.2450	0.000	1	109.3548	0.577	9	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHO)(COO)(Cl)(H)	C(CClCH)(OC)(O)	H(CClCC)	C(CCHO)(COO)(Cl)(H)	C(CClCH)(OC)(O)	H(CClCC)	109.6996	0.161	5	109.6996	0.026	5	109.3548	0.577	9	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(Cl)(H)	C(CClCH)(OC)(O)	H(CClCC)	C(CH3)(COO)(Cl)(H)	C(CClCH)(OC)(O)	H(CClCC)	108.3550	0.000	1	108.3550	0.000	1	109.3548	0.577	9	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(Cl)(H)	C(CClCH)(OC[6])(O)	H(CClCC)	C(CH3)(COO)(Cl)(H)	C(CClCH)(OC[6])(O)	H(CClCC)	108.5475	0.906	2	108.5475	0.820	2	109.3548	0.577	9	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:F-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHN)(COO)(F)(H)	C(CCFH)(OC)(O)	H(CCCF)	C(CCHN)(COO)(F)(H)	C(CCFH)(OC)(O)	H(CCCF)	109.2670	0.000	1	109.2670	0.000	1	108.9780	0.077	3	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:F-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HN)(COO)(F)(H)	C(CCFH)(OC)(O)	H(CCCF)	C(CC[6a]HN)(COO)(F)(H)	C(CCFH)(OC)(O)	H(CCCF)	108.8335	0.172	2	108.8335	0.030	2	108.9780	0.077	3	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-2:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CCHH)(CC)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CCHH)(CC)(H)	H(CCCH)	107.0520	1.617	3	107.0520	2.615	3	108.1617	1.950	7	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-2:H-1:	C-4:	C(CN[5]HH)(CCH)(H)2	C(CCHH)(CC)(H)	H(CCCH)	C(CN[5]HH)(CCH)(H)2	C(CCHH)(CC)(H)	H(CCCH)	108.9940	0.039	4	108.9940	0.002	4	108.1617	1.950	7	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-2:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CCHH)(CC)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CCHH)(CC)(O)	H(CCCH)	109.0585	0.049	2	109.0585	0.002	2	109.0585	0.002	2	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-2:H-1:	C-4:	C(CCHH)(CHN)(H)2	C(CCHH)(NN)(H)	H(CCCH)	C(CCHH)(CHN)(H)2	C(CCHH)(NN)(H)	H(CCCH)	108.6665	0.346	26	108.6665	0.120	26	108.8401	0.427	32	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-2:H-1:	C-4:	C(CCHH)(CHN)(H)2	C(CCHH)(NO)(H)	H(CCCH)	C(CCHH)(CHN)(H)2	C(CCHH)(NO)(H)	H(CCCH)	109.0550	0.008	2	109.0550	0.000	2	108.8401	0.427	32	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-2:H-1:	C-4:	C(CCHO)(CHN)(H)2	C(CCHH)(NN)(H)	H(CCCH)	C(CCHO)(CHN)(H)2	C(CCHH)(NN)(H)	H(CCCH)	109.4365	0.008	2	109.4365	0.000	2	108.8401	0.427	32	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-2:H-1:	C-4:	C(CH3)(CHN)(H)2	C(CCHH)(NN)(H)	H(CCCH)	C(CH3)(CHN)(H)2	C(CCHH)(NN)(H)	H(CCCH)	110.2865	2.112	2	110.2865	4.461	2	108.8401	0.427	32	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(CCHH)(NC)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(CCHH)(NC)(O)	H(CCCH)	108.6740	0.353	6	108.6740	0.125	6	108.9953	0.357	22	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(CCHH)(NH)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(CCHH)(NH)(O)	H(CCCH)	108.2695	0.029	2	108.2695	0.001	2	108.9953	0.357	22	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(CCHH)(NN)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(CCHH)(NN)(O)	H(CCCH)	108.4675	0.438	4	108.4675	0.192	4	108.9953	0.357	22	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(CCHN)(CNO)(H)2	C(CCHH)(NC)(O)	H(CCCH)	C(CCHN)(CNO)(H)2	C(CCHH)(NC)(O)	H(CCCH)	109.2675	0.531	2	109.2675	0.282	2	108.9953	0.357	22	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(CC[5]HH)(CNO)(H)2	C(CCHH)(NC)(O)	H(CCCH)	C(CC[5]HH)(CNO)(H)2	C(CCHH)(NC)(O)	H(CCCH)	109.5807	0.028	6	109.5807	0.001	6	108.9953	0.357	22	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(CHHN)(CNO)(H)2	C(CCHH)(NC)(O)	H(CCCH)	C(CHHN)(CNO)(H)2	C(CCHH)(NC)(O)	H(CCCH)	109.7120	0.010	2	109.7120	0.000	2	108.9953	0.357	22	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-2:S-1:	C-4:	C(CCHH)(CNS)(H)2	C(CCHH)(NC)(S)	H(CCCH)	C(CCHH)(CNS)(H)2	C(CCHH)(NC)(S)	H(CCCH)	108.8305	0.013	2	108.8305	0.000	2	108.8305	0.000	2	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:H-1:	C-4:	C(CH3)(CHO)(H)2	C(CCHH)(OB)(H)	H(CCCH)	C(CH3)(CHO)(H)2	C(CCHH)(OB)(H)	H(CCCH)	108.5285	0.015	2	108.5285	0.000	2	110.7340	6.493	4	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:H-1:	C-4:	C(CH3)(CHO)(H)2	C(CCHH)(OH)(H)	H(CCCH)	C(CH3)(CHO)(H)2	C(CCHH)(OH)(H)	H(CCCH)	112.9395	0.149	2	112.9395	0.022	2	110.7340	6.493	4	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CBCH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CBCH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.9345	0.165	4	108.9345	0.027	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CB[3]RuH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CB[3]RuH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	105.5090	0.918	2	105.5090	0.842	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CB[5,5]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CB[5,5]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.8810	0.025	2	108.8810	0.001	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CB[5]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CB[5]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.5315	2.005	2	109.5315	4.019	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CB[6a]B[5]H)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CB[6a]B[5]H)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.1530	0.197	6	109.1530	0.039	6	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CBrCH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CBrCH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	109.0113	0.099	7	109.0113	0.010	7	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC3)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC3)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.5358	0.483	36	108.5358	0.234	36	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC3)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CC3)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.6668	0.181	4	108.6668	0.033	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CCCH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.6225	2.670	50	108.6225	7.127	50	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CCCH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.2988	1.233	43	108.2988	1.521	43	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	C(CCCH)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	109.1840	0.025	2	109.1840	0.001	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCCN)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CCCN)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.4591	0.186	7	108.4591	0.034	7	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCCO)(COO)(H)2	C(CCHH)(OAl)(O)	H(CCCH)	C(CCCO)(COO)(H)2	C(CCHH)(OAl)(O)	H(CCCH)	110.4083	2.478	6	110.4083	6.142	6	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCCO)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CCCO)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.6856	0.384	20	108.6856	0.148	20	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCCO)(COO)(H)2	C(CCHH)(OCo)(O)	H(CCCH)	C(CCCO)(COO)(H)2	C(CCHH)(OCo)(O)	H(CCCH)	109.3421	0.496	7	109.3421	0.246	7	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCCO)(COO)(H)2	C(CCHH)(OCu)(O)	H(CCCH)	C(CCCO)(COO)(H)2	C(CCHH)(OCu)(O)	H(CCCH)	107.9450	0.008	2	107.9450	0.000	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCCO)(COO)(H)2	C(CCHH)(OFe)(O)	H(CCCH)	C(CCCO)(COO)(H)2	C(CCHH)(OFe)(O)	H(CCCH)	109.3490	0.982	6	109.3490	0.964	6	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCCO)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CCCO)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.7548	0.587	113	108.7548	0.344	113	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCCO)(COO)(H)2	C(CCHH)(OMg)(O)	H(CCCH)	C(CCCO)(COO)(H)2	C(CCHH)(OMg)(O)	H(CCCH)	109.7853	0.042	4	109.7853	0.002	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCCO)(COO)(H)2	C(CCHH)(OMn)(O)	H(CCCH)	C(CCCO)(COO)(H)2	C(CCHH)(OMn)(O)	H(CCCH)	108.8094	0.885	10	108.8094	0.783	10	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCCO)(COO)(H)2	C(CCHH)(OMo)(O)	H(CCCH)	C(CCCO)(COO)(H)2	C(CCHH)(OMo)(O)	H(CCCH)	108.2680	0.049	2	108.2680	0.002	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCCO)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	C(CCCO)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	109.1301	0.648	8	109.1301	0.419	8	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCCO)(COO)(H)2	C(CCHH)(OZn)(O)	H(CCCH)	C(CCCO)(COO)(H)2	C(CCHH)(OZn)(O)	H(CCCH)	109.6780	0.136	3	109.6780	0.019	3	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCFF)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CCFF)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.5853	0.033	3	108.5853	0.001	3	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(H)2	C(CCHH)(OB)(O)	H(CCCH)	C(CCHH)(COO)(H)2	C(CCHH)(OB)(O)	H(CCCH)	108.9415	0.387	13	108.9415	0.150	13	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CCHH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.7924	0.803	418	108.7924	0.644	418	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(H)2	C(CCHH)(OCo)(O)	H(CCCH)	C(CCHH)(COO)(H)2	C(CCHH)(OCo)(O)	H(CCCH)	108.1540	0.042	2	108.1540	0.002	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(H)2	C(CCHH)(OCu)(O)	H(CCCH)	C(CCHH)(COO)(H)2	C(CCHH)(OCu)(O)	H(CCCH)	108.2630	0.384	6	108.2630	0.147	6	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CCHH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.5827	0.848	1744	108.5827	0.720	1744	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(H)2	C(CCHH)(OMn)(O)	H(CCCH)	C(CCHH)(COO)(H)2	C(CCHH)(OMn)(O)	H(CCCH)	108.5480	0.197	4	108.5480	0.039	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(H)2	C(CCHH)(ON)(O)	H(CCCH)	C(CCHH)(COO)(H)2	C(CCHH)(ON)(O)	H(CCCH)	109.2163	0.187	4	109.2163	0.035	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	C(CCHH)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	108.6407	0.521	6	108.6407	0.271	6	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(H)2	C(CCHH)(OO)(O)	H(CCCH)	C(CCHH)(COO)(H)2	C(CCHH)(OO)(O)	H(CCCH)	109.3443	0.084	4	109.3443	0.007	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(H)2	C(CCHH)(OPt)(O)	H(CCCH)	C(CCHH)(COO)(H)2	C(CCHH)(OPt)(O)	H(CCCH)	108.8554	0.509	14	108.8554	0.259	14	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(H)2	C(CCHH)(ORh)(O)	H(CCCH)	C(CCHH)(COO)(H)2	C(CCHH)(ORh)(O)	H(CCCH)	108.2820	0.047	2	108.2820	0.002	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(H)2	C(CCHH)(OSi)(O)	H(CCCH)	C(CCHH)(COO)(H)2	C(CCHH)(OSi)(O)	H(CCCH)	108.8925	0.054	2	108.8925	0.003	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(H)2	C(CCHH)(OSn)(O)	H(CCCH)	C(CCHH)(COO)(H)2	C(CCHH)(OSn)(O)	H(CCCH)	108.7748	0.457	10	108.7748	0.209	10	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(H)2	C(CCHH)(OZn)(O)	H(CCCH)	C(CCHH)(COO)(H)2	C(CCHH)(OZn)(O)	H(CCCH)	108.8188	0.233	6	108.8188	0.054	6	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHN)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CCHN)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.7592	1.174	56	108.7592	1.377	56	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHN)(COO)(H)2	C(CCHH)(OCo)(O)	H(CCCH)	C(CCHN)(COO)(H)2	C(CCHH)(OCo)(O)	H(CCCH)	108.5681	0.317	17	108.5681	0.101	17	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHN)(COO)(H)2	C(CCHH)(OFe)(O)	H(CCCH)	C(CCHN)(COO)(H)2	C(CCHH)(OFe)(O)	H(CCCH)	107.7685	0.029	4	107.7685	0.001	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHN)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CCHN)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.7252	1.085	55	108.7252	1.178	55	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHN)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	C(CCHN)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	107.7740	0.018	2	107.7740	0.000	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHN)(COO)(H)2	C(CCHH)(ORe)(O)	H(CCCH)	C(CCHN)(COO)(H)2	C(CCHH)(ORe)(O)	H(CCCH)	108.2865	0.074	2	108.2865	0.006	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHO)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CCHO)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.7082	0.788	60	108.7082	0.621	60	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHO)(COO)(H)2	C(CCHH)(OCo)(O)	H(CCCH)	C(CCHO)(COO)(H)2	C(CCHH)(OCo)(O)	H(CCCH)	108.3605	0.083	2	108.3605	0.007	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHO)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CCHO)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	109.1093	0.577	57	109.1093	0.333	57	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHO)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	C(CCHO)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	108.5370	0.014	2	108.5370	0.000	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHP)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CCHP)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.1141	0.297	8	109.1141	0.088	8	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHS)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CCHS)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.5353	0.034	3	109.5353	0.001	3	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCHS)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CCHS)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.7370	0.047	2	108.7370	0.002	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[3,6]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[3,6]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.8905	0.015	2	108.8905	0.000	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[3,6]HH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CC[3,6]HH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.8420	0.045	2	108.8420	0.002	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[3]CH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CC[3]CH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.4663	0.061	4	108.4663	0.004	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[3]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[3]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.0381	0.113	10	109.0381	0.013	10	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[3]HO)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CC[3]HO)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	109.5060	0.045	2	109.5060	0.002	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[3x6]CH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[3x6]CH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.1650	0.000	1	109.1650	0.000	1	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[3x6]CH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CC[3x6]CH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.2040	0.013	2	108.2040	0.000	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[3x6]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[3x6]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.2965	0.009	2	109.2965	0.000	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[4,5,5]HH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CC[4,5,5]HH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.9215	0.009	2	108.9215	0.000	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[4]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[4]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.7200	0.806	4	109.7200	0.650	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]2H)(COO)(H)2	C(CCHH)(OFe)(O)	H(CCCH)	C(CC[5]2H)(COO)(H)2	C(CCHH)(OFe)(O)	H(CCCH)	108.3960	0.006	2	108.3960	0.000	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]2H)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CC[5]2H)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	109.1220	0.021	2	109.1220	0.000	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]CH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[5]CH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.2320	0.035	4	109.2320	0.001	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]CH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CC[5]CH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.0127	1.385	8	108.0127	1.919	8	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[5]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.9082	0.932	44	108.9082	0.868	44	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CC[5]HH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.5468	1.080	21	108.5468	1.167	21	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HN)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[5]HN)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.0994	1.826	14	109.0994	3.335	14	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HO)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[5]HO)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	107.5934	2.749	8	107.5934	7.558	8	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]RuH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[5]RuH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.4340	0.006	2	109.4340	0.000	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]2C)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CC[5a]2C)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.4460	0.237	4	108.4460	0.056	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]2H)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[5a]2H)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.4753	0.083	3	108.4753	0.007	3	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]CC)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[5a]CC)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.5978	0.342	4	108.5978	0.117	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]C[6a]H)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[5a]C[6a]H)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.3135	0.064	2	109.3135	0.004	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[5a]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.0531	0.355	39	109.0531	0.126	39	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]HH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CC[5a]HH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.2207	1.458	35	108.2207	2.126	35	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]HN)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[5a]HN)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	107.2240	0.386	2	107.2240	0.149	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6]CH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[6]CH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.6739	0.690	15	108.6739	0.476	15	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[6]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.7146	1.231	33	108.7146	1.515	33	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6]HH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CC[6]HH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.7744	0.668	32	108.7744	0.447	32	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6]HN)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[6]HN)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.3155	0.230	4	109.3155	0.053	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6]HO)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[6]HO)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.0895	0.012	2	109.0895	0.000	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6]HP)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CC[6]HP)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.3515	0.538	2	108.3515	0.290	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]2H)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CC[6a]2H)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	109.2175	0.006	2	109.2175	0.000	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]3)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[6a]3)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.2645	0.472	2	108.2645	0.222	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]B[5]C)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[6a]B[5]C)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.0505	0.008	2	109.0505	0.000	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[6a]CH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.0174	0.738	38	109.0174	0.544	38	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CC[6a]CH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.8885	0.344	70	108.8885	0.118	70	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CN)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[6a]CN)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	107.9385	0.052	2	107.9385	0.003	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CO)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[6a]CO)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.1290	0.954	4	108.1290	0.910	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]C[6]H)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[6a]C[6]H)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.1748	0.383	4	109.1748	0.146	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]GeH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CC[6a]GeH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.7662	0.300	4	108.7662	0.090	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[6a]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.3195	1.828	29	108.3195	3.342	29	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CC[6a]HH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.5833	0.733	29	108.5833	0.537	29	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(COO)(H)2	C(CCHH)(ON)(O)	H(CCCH)	C(CC[6a]HH)(COO)(H)2	C(CCHH)(ON)(O)	H(CCCH)	109.1653	0.054	4	109.1653	0.003	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HN)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[6a]HN)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.2162	0.831	20	109.2162	0.691	20	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HN)(COO)(H)2	C(CCHH)(OCu)(O)	H(CCCH)	C(CC[6a]HN)(COO)(H)2	C(CCHH)(OCu)(O)	H(CCCH)	108.6325	0.018	2	108.6325	0.000	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HN)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CC[6a]HN)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.8468	0.348	12	108.8468	0.121	12	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HO)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[6a]HO)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.4945	0.026	2	108.4945	0.001	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HO)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CC[6a]HO)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	107.2943	0.705	4	107.2943	0.498	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HP)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[6a]HP)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.3272	0.029	5	109.3272	0.001	5	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HP)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CC[6a]HP)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.7878	0.341	4	108.7878	0.116	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]N[5]H)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[6a]N[5]H)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.0267	0.110	4	109.0267	0.012	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]N[5a]H)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CC[6a]N[5a]H)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.3535	0.032	2	109.3535	0.001	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CClCH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CClCH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	109.0867	0.217	10	109.0867	0.047	10	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCo2Mo)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CCo2Mo)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.5520	0.000	1	108.5520	0.000	1	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCoCH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CCoCH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.7075	0.047	2	108.7075	0.002	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CGeCC)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CGeCC)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.5166	0.434	10	108.5166	0.188	10	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CH3)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.2229	1.233	39	108.2229	1.521	39	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CH3)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.9738	0.390	19	108.9738	0.152	19	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(H)2	C(CCHH)(OP)(O)	H(CCCH)	C(CH3)(COO)(H)2	C(CCHH)(OP)(O)	H(CCCH)	109.8540	0.017	2	109.8540	0.000	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(H)2	C(CCHH)(OPt)(O)	H(CCCH)	C(CH3)(COO)(H)2	C(CCHH)(OPt)(O)	H(CCCH)	108.3582	0.059	4	108.3582	0.003	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(H)2	C(CCHH)(ORu)(O)	H(CCCH)	C(CH3)(COO)(H)2	C(CCHH)(ORu)(O)	H(CCCH)	107.7745	0.036	2	107.7745	0.001	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(H)2	C(CCHH)(OZn)(O)	H(CCCH)	C(CH3)(COO)(H)2	C(CCHH)(OZn)(O)	H(CCCH)	107.6907	0.948	6	107.6907	0.899	6	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CHHN)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CHHN)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.0830	0.461	64	109.0830	0.213	64	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CHHN)(COO)(H)2	C(CCHH)(OCo)(O)	H(CCCH)	C(CHHN)(COO)(H)2	C(CCHH)(OCo)(O)	H(CCCH)	109.3770	0.007	2	109.3770	0.000	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CHHN)(COO)(H)2	C(CCHH)(OCu)(O)	H(CCCH)	C(CHHN)(COO)(H)2	C(CCHH)(OCu)(O)	H(CCCH)	108.6829	0.534	8	108.6829	0.285	8	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CHHN)(COO)(H)2	C(CCHH)(OFe)(O)	H(CCCH)	C(CHHN)(COO)(H)2	C(CCHH)(OFe)(O)	H(CCCH)	108.0550	0.029	4	108.0550	0.001	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CHHN)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CHHN)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.5613	1.533	54	108.5613	2.350	54	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CHHN)(COO)(H)2	C(CCHH)(OMn)(O)	H(CCCH)	C(CHHN)(COO)(H)2	C(CCHH)(OMn)(O)	H(CCCH)	108.2440	0.000	1	108.2440	0.000	1	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CHHN)(COO)(H)2	C(CCHH)(OZn)(O)	H(CCCH)	C(CHHN)(COO)(H)2	C(CCHH)(OZn)(O)	H(CCCH)	108.5705	0.088	2	108.5705	0.008	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CHHO)(COO)(H)2	C(CCHH)(OCo)(O)	H(CCCH)	C(CHHO)(COO)(H)2	C(CCHH)(OCo)(O)	H(CCCH)	108.6745	0.021	2	108.6745	0.000	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CHHO)(COO)(H)2	C(CCHH)(OCu)(O)	H(CCCH)	C(CHHO)(COO)(H)2	C(CCHH)(OCu)(O)	H(CCCH)	108.9930	0.045	2	108.9930	0.002	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CHHO)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CHHO)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	107.8530	1.854	6	107.8530	3.436	6	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CHHO)(COO)(H)2	C(CCHH)(OO)(O)	H(CCCH)	C(CHHO)(COO)(H)2	C(CCHH)(OO)(O)	H(CCCH)	108.9015	0.037	2	108.9015	0.001	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CHHP)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CHHP)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.9555	0.056	2	108.9555	0.003	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CHHP)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CHHP)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.4890	1.261	16	108.4890	1.590	16	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CHHP)(COO)(H)2	C(CCHH)(OZn)(O)	H(CCCH)	C(CHHP)(COO)(H)2	C(CCHH)(OZn)(O)	H(CCCH)	109.0150	0.705	4	109.0150	0.497	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CHHS)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CHHS)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.5318	1.518	36	109.5318	2.305	36	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CHHS)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CHHS)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	109.0875	0.386	18	109.0875	0.149	18	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CHHS)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	C(CHHS)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	109.2830	0.000	1	109.2830	0.000	1	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CHHS)(COO)(H)2	C(CCHH)(OPt)(O)	H(CCCH)	C(CHHS)(COO)(H)2	C(CCHH)(OPt)(O)	H(CCCH)	108.6455	0.046	2	108.6455	0.002	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CHII)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CHII)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	109.1285	0.015	2	109.1285	0.000	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CHOO)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CHOO)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.9240	0.000	1	108.9240	0.000	1	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CHPP)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CHPP)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.6515	0.016	2	108.6515	0.000	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CN[5]CH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CN[5]CH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.1130	0.013	2	109.1130	0.000	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CN[5]CH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CN[5]CH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.6466	0.528	9	108.6466	0.279	9	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CN[5]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CN[5]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.1329	0.312	12	109.1329	0.097	12	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CN[5]HH)(COO)(H)2	C(CCHH)(OCu)(O)	H(CCCH)	C(CN[5]HH)(COO)(H)2	C(CCHH)(OCu)(O)	H(CCCH)	108.3740	0.000	1	108.3740	0.000	1	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CN[5]HH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CN[5]HH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.8987	0.840	33	108.8987	0.706	33	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CN[5a]CH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CN[5a]CH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.0210	0.000	1	109.0210	0.000	1	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CN[5a]CH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CN[5a]CH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	109.2910	0.011	2	109.2910	0.000	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CN[5a]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CN[5a]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.0486	0.245	10	109.0486	0.060	10	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CN[5a]HH)(COO)(H)2	C(CCHH)(OCo)(O)	H(CCCH)	C(CN[5a]HH)(COO)(H)2	C(CCHH)(OCo)(O)	H(CCCH)	108.7485	0.012	2	108.7485	0.000	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CN[5a]HH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CN[5a]HH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	109.0336	0.363	22	109.0336	0.131	22	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CN[5a]HH)(COO)(H)2	C(CCHH)(OSn)(O)	H(CCCH)	C(CN[5a]HH)(COO)(H)2	C(CCHH)(OSn)(O)	H(CCCH)	108.9378	0.370	5	108.9378	0.137	5	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CN[6]CH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CN[6]CH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	109.6205	0.084	8	109.6205	0.007	8	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CN[6]CH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CN[6]CH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.8274	0.572	11	108.8274	0.327	11	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CN[6]CH)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	C(CN[6]CH)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	107.6180	0.027	2	107.6180	0.001	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CN[6]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CN[6]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.0280	0.060	4	108.0280	0.004	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CN[6]HH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CN[6]HH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.5580	0.000	1	108.5580	0.000	1	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CN[6a]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CN[6a]HH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.8868	0.578	27	108.8868	0.334	27	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CN[6a]HH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CN[6a]HH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	109.2541	0.156	14	109.2541	0.024	14	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CN[6a]HH)(COO)(H)2	C(CCHH)(OSn)(O)	H(CCCH)	C(CN[6a]HH)(COO)(H)2	C(CCHH)(OSn)(O)	H(CCCH)	109.4405	0.009	2	109.4405	0.000	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CNiCC)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	C(CNiCC)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	109.1907	1.183	6	109.1907	1.400	6	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CNiCH)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	C(CNiCH)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	109.9163	0.061	4	109.9163	0.004	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CNiHH)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	C(CNiHH)(COO)(H)2	C(CCHH)(ONi)(O)	H(CCCH)	109.5036	1.104	15	109.5036	1.220	15	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CPdCH)(COO)(H)2	C(CCHH)(OPd)(O)	H(CCCH)	C(CPdCH)(COO)(H)2	C(CCHH)(OPd)(O)	H(CCCH)	108.8995	0.023	2	108.8995	0.001	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CSeHH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	C(CSeHH)(COO)(H)2	C(CCHH)(OH)(O)	H(CCCH)	108.8688	0.277	4	108.8688	0.077	4	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CSiCH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CSiCH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.4390	0.064	2	108.4390	0.004	2	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CSiHH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CSiHH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.9338	0.486	6	108.9338	0.236	6	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CSnHH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	C(CSnHH)(COO)(H)2	C(CCHH)(OC)(O)	H(CCCH)	108.6130	0.644	7	108.6130	0.415	7	108.6998	0.871	3952	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:S-2:O-1:	C-4:	C(CCHH)(COS)(H)2	C(CCHH)(SC)(O)	H(CCCH)	C(CCHH)(COS)(H)2	C(CCHH)(SC)(O)	H(CCCH)	108.5908	1.484	9	108.5908	2.202	9	108.6400	1.774	11	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:H-1:	C-4:S-2:O-1:	C-4:	C(CC[6a]CH)(COS)(H)2	C(CCHH)(SC)(O)	H(CCCH)	C(CC[6a]CH)(COS)(H)2	C(CCHH)(SC)(O)	H(CCCH)	108.8615	0.032	2	108.8615	0.001	2	108.6400	1.774	11	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:I-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CH)(COO)(H)(I)	C(CCHI)(OC)(O)	H(CCCI)	C(CC[6a]CH)(COO)(H)(I)	C(CCHI)(OC)(O)	H(CCCI)	109.4850	0.000	1	109.4850	0.000	1	110.0228	0.392	10	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:I-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HO)(COO)(H)(I)	C(CCHI)(OC)(O)	H(CCCI)	C(CC[6a]HO)(COO)(H)(I)	C(CCHI)(OC)(O)	H(CCCI)	110.1568	0.634	8	110.1568	0.402	8	110.0228	0.392	10	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:I-1:	C-4:O-2:O-1:	C-4:	C(CHNO)(COO)(H)(I)	C(CCHI)(OC)(O)	H(CCCI)	C(CHNO)(COO)(H)(I)	C(CCHI)(OC)(O)	H(CCCI)	109.4890	0.000	1	109.4890	0.000	1	110.0228	0.392	10	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C-4:C-3:H-1:O-1:	C-4:O-2:O-1:	C-4:	C(CCHO)(COO)(H)(O)	C(CCHO)(OH)(O)	H(CCCO)	C(CCHO)(COO)(H)(O)	C(CCHO)(OH)(O)	H(CCCO)	106.0110	0.000	1	106.0110	0.000	1	106.0110	0.000	1	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[3]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[3]C[3,5,6,6]2C[6a])(COO)(H)2	C(CC[3]HH)(OC)(O)	H(CC[3]CH)	C(C[3]C[3,5,6,6]2C[6a])(COO)(H)2	C(CC[3]HH)(OC)(O)	H(CC[3]CH)	109.3395	0.029	2	109.3395	0.001	2	108.8436	0.367	16	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[3]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[3]C[3,6]2C)(COO)(H)2	C(CC[3]HH)(OC)(O)	H(CC[3]CH)	C(C[3]C[3,6]2C)(COO)(H)2	C(CC[3]HH)(OC)(O)	H(CC[3]CH)	108.4325	0.025	2	108.4325	0.001	2	108.8436	0.367	16	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[3]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[3]C[3]2C)(COO)(H)2	C(CC[3]HH)(OH)(O)	H(CC[3]CH)	C(C[3]C[3]2C)(COO)(H)2	C(CC[3]HH)(OH)(O)	H(CC[3]CH)	108.6527	0.105	4	108.6527	0.011	4	108.8436	0.367	16	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[3]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[3]C[3]2H)(COO)(H)2	C(CC[3]HH)(OC)(O)	H(CC[3]CH)	C(C[3]C[3]2H)(COO)(H)2	C(CC[3]HH)(OC)(O)	H(CC[3]CH)	108.9035	0.008	2	108.9035	0.000	2	108.8436	0.367	16	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[3]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[3]C[3]2H)(COO)(H)2	C(CC[3]HH)(OH)(O)	H(CC[3]CH)	C(C[3]C[3]2H)(COO)(H)2	C(CC[3]HH)(OH)(O)	H(CC[3]CH)	109.1865	0.008	2	109.1865	0.000	2	108.8436	0.367	16	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[3]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[3]C[3]O[3]H)(COO)(H)2	C(CC[3]HH)(OC)(O)	H(CC[3]CH)	C(C[3]C[3]O[3]H)(COO)(H)2	C(CC[3]HH)(OC)(O)	H(CC[3]CH)	109.7225	0.025	2	109.7225	0.001	2	108.8436	0.367	16	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[3]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[3]C[3]O[3]H)(COO)(H)2	C(CC[3]HH)(OC[3])(O)	H(CC[3]CH)	C(C[3]C[3]O[3]H)(COO)(H)2	C(CC[3]HH)(OC[3])(O)	H(CC[3]CH)	107.8585	0.872	2	107.8585	0.760	2	108.8436	0.367	16	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[3x6]-4:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(C[3x6]C[6,6]3)(CNO)(H)2	C(CC[3x6]HH)(NN)(O)	H(CC[3x6]CH)	C(C[3x6]C[6,6]3)(CNO)(H)2	C(CC[3x6]HH)(NN)(O)	H(CC[3x6]CH)	108.6770	0.049	2	108.6770	0.002	2	108.6770	0.002	2	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[3x6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[3x6]C[6,6]3)(COO)(H)2	C(CC[3x6]HH)(OH)(O)	H(CC[3x6]CH)	C(C[3x6]C[6,6]3)(COO)(H)2	C(CC[3x6]HH)(OH)(O)	H(CC[3x6]CH)	107.8820	1.177	21	107.8820	1.384	21	107.8820	1.384	21	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[4]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[4]C[4]2H)(COO)(H)2	C(CC[4]HH)(OC)(O)	H(CC[4]CH)	C(C[4]C[4]2H)(COO)(H)2	C(CC[4]HH)(OC)(O)	H(CC[4]CH)	109.1915	0.015	2	109.1915	0.000	2	108.6901	0.092	12	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[4]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[4]C[4]2H)(COO)(H)2	C(CC[4]HH)(OH)(O)	H(CC[4]CH)	C(C[4]C[4]2H)(COO)(H)2	C(CC[4]HH)(OH)(O)	H(CC[4]CH)	108.5722	0.180	6	108.5722	0.032	6	108.6901	0.092	12	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[4]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[4]C[4]2N[5])(COO)(H)2	C(CC[4]HH)(OC)(O)	H(CC[4]CH)	C(C[4]C[4]2N[5])(COO)(H)2	C(CC[4]HH)(OC)(O)	H(CC[4]CH)	108.4110	0.013	2	108.4110	0.000	2	108.6901	0.092	12	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[4]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[4]C[4]N[4]H)(COO)(H)2	C(CC[4]HH)(OC)(O)	H(CC[4]CH)	C(C[4]C[4]N[4]H)(COO)(H)2	C(CC[4]HH)(OC)(O)	H(CC[4]CH)	108.8215	0.275	2	108.8215	0.076	2	108.6901	0.092	12	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5,5,6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(COO)(H)2	C(CC[5,5,6]HH)(OH)(O)	H(CC[5,5,6]CH)	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(COO)(H)2	C(CC[5,5,6]HH)(OH)(O)	H(CC[5,5,6]CH)	108.3470	0.007	2	108.3470	0.000	2	108.3470	0.000	2	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5,5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5,5]C[4,3x5]C[5]2)(COO)(H)2	C(CC[5,5]HH)(OH)(O)	H(CC[5,5]CH)	C(C[5,5]C[4,3x5]C[5]2)(COO)(H)2	C(CC[5,5]HH)(OH)(O)	H(CC[5,5]CH)	107.9840	2.263	2	107.9840	5.120	2	108.5117	1.257	6	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5,5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5,5]C[5,5]C[5]2)(COO)(H)2	C(CC[5,5]HH)(OC)(O)	H(CC[5,5]CH)	C(C[5,5]C[5,5]C[5]2)(COO)(H)2	C(CC[5,5]HH)(OC)(O)	H(CC[5,5]CH)	109.0615	0.012	2	109.0615	0.000	2	108.5117	1.257	6	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5,5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5,5]C[5,6a]C[5,5]C[5])(COO)(H)2	C(CC[5,5]HH)(OC)(O)	H(CC[5,5]CH)	C(C[5,5]C[5,6a]C[5,5]C[5])(COO)(H)2	C(CC[5,5]HH)(OC)(O)	H(CC[5,5]CH)	108.4895	0.033	2	108.4895	0.001	2	108.5117	1.257	6	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5,6,6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(COO)(H)2	C(CC[5,6,6]HH)(OC)(O)	H(CC[5,6,6]CH)	C(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(COO)(H)2	C(CC[5,6,6]HH)(OC)(O)	H(CC[5,6,6]CH)	108.1300	0.072	2	108.1300	0.005	2	108.3833	0.051	10	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5,6,6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(COO)(H)2	C(CC[5,6,6]HH)(OC)(O)	H(CC[5,6,6]CH)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(COO)(H)2	C(CC[5,6,6]HH)(OC)(O)	H(CC[5,6,6]CH)	108.4466	0.204	8	108.4466	0.041	8	108.3833	0.051	10	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-2:H-1:	C-4:	C(C[5,6]C[5,6]C[6]N[5])(CCH)(H)2	C(CC[5,6]HH)(CH)(H)	H(CC[5,6]CH)	C(C[5,6]C[5,6]C[6]N[5])(CCH)(H)2	C(CC[5,6]HH)(CH)(H)	H(CC[5,6]CH)	111.5875	0.023	2	111.5875	0.001	2	111.5875	0.001	2	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(H)2	C(CC[5,6]HH)(OC)(O)	H(CC[5,6]CH)	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(H)2	C(CC[5,6]HH)(OC)(O)	H(CC[5,6]CH)	109.0547	0.232	7	109.0547	0.054	7	108.7555	0.267	18	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(COO)(H)2	C(CC[5,6]HH)(OC)(O)	H(CC[5,6]CH)	C(C[5,6]C[5,5,6]C[5,6]H)(COO)(H)2	C(CC[5,6]HH)(OC)(O)	H(CC[5,6]CH)	107.8680	0.000	1	107.8680	0.000	1	108.7555	0.267	18	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(COO)(H)2	C(CC[5,6]HH)(OC[6a])(O)	H(CC[5,6]CH)	C(C[5,6]C[5,5,6]C[5,6]H)(COO)(H)2	C(CC[5,6]HH)(OC[6a])(O)	H(CC[5,6]CH)	109.2330	0.027	2	109.2330	0.001	2	108.7555	0.267	18	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5,6]C[5,5,6]N[5,5,6]H)(COO)(H)2	C(CC[5,6]HH)(OC)(O)	H(CC[5,6]CH)	C(C[5,6]C[5,5,6]N[5,5,6]H)(COO)(H)2	C(CC[5,6]HH)(OC)(O)	H(CC[5,6]CH)	109.0150	0.030	2	109.0150	0.001	2	108.7555	0.267	18	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5,6]C[5,6]C[5]C[6])(COO)(H)2	C(CC[5,6]HH)(OC)(O)	H(CC[5,6]CH)	C(C[5,6]C[5,6]C[5]C[6])(COO)(H)2	C(CC[5,6]HH)(OC)(O)	H(CC[5,6]CH)	108.8195	0.247	2	108.8195	0.061	2	108.7555	0.267	18	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5,6]C[5,6]C[5]C[6])(COO)(H)2	C(CC[5,6]HH)(OH)(O)	H(CC[5,6]CH)	C(C[5,6]C[5,6]C[5]C[6])(COO)(H)2	C(CC[5,6]HH)(OH)(O)	H(CC[5,6]CH)	107.8455	0.049	2	107.8455	0.002	2	108.7555	0.267	18	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5,6]C[5,6a]C[6,6a]C[5,6])(COO)(H)2	C(CC[5,6]HH)(OC)(O)	H(CC[5,6]CH)	C(C[5,6]C[5,6a]C[6,6a]C[5,6])(COO)(H)2	C(CC[5,6]HH)(OC)(O)	H(CC[5,6]CH)	108.2610	0.018	2	108.2610	0.000	2	108.7555	0.267	18	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:Br-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[5]Br)(COO)(Br)(H)	C(CC[5]BrH)(OC)(O)	H(CC[5]BrC)	C(C[5]C[5,6a]C[5]Br)(COO)(Br)(H)	C(CC[5]BrH)(OC)(O)	H(CC[5]BrC)	108.0580	0.000	1	108.0580	0.000	1	108.0580	0.000	1	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:Br-1:H-1:	C-4:S-2:O-1:	C-4:	C(C[5]C[5]O[5]H)(COS)(Br)(H)	C(CC[5]BrH)(SC[6a])(O)	H(CC[5]BrC)	C(C[5]C[5]O[5]H)(COS)(Br)(H)	C(CC[5]BrH)(SC[6a])(O)	H(CC[5]BrC)	110.1820	0.000	1	110.1820	0.000	1	110.1820	0.000	1	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:F-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]O[5]H)(COO)(F)(H)	C(CC[5]FH)(OH)(O)	H(CC[5]CF)	C(C[5]C[5]O[5]H)(COO)(F)(H)	C(CC[5]FH)(OH)(O)	H(CC[5]CF)	109.0440	0.000	1	109.0440	0.000	1	109.0440	0.000	1	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-2:H-1:	C-4:	C(C[5]C[5]O[5]H)(CCH)(H)2	C(CC[5]HH)(CC)(H)	H(CC[5]CH)	C(C[5]C[5]O[5]H)(CCH)(H)2	C(CC[5]HH)(CC)(H)	H(CC[5]CH)	106.7125	0.356	2	106.7125	0.127	2	106.7125	0.127	2	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:N-2:H-1:	C-4:	C(C[5]C[5,5,6]C[5]H)(CHN)(H)2	C(CC[5]HH)(NN)(H)	H(CC[5]CH)	C(C[5]C[5,5,6]C[5]H)(CHN)(H)2	C(CC[5]HH)(NN)(H)	H(CC[5]CH)	108.7275	0.052	2	108.7275	0.003	2	108.9270	0.111	8	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:N-2:H-1:	C-4:	C(C[5]C[5]2C)(CHN)(H)2	C(CC[5]HH)(NN)(H)	H(CC[5]CH)	C(C[5]C[5]2C)(CHN)(H)2	C(CC[5]HH)(NN)(H)	H(CC[5]CH)	108.6150	0.037	2	108.6150	0.001	2	108.9270	0.111	8	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:N-2:H-1:	C-4:	C(C[5]C[5]2H)(CHN)(H)2	C(CC[5]HH)(NN)(H)	H(CC[5]CH)	C(C[5]C[5]2H)(CHN)(H)2	C(CC[5]HH)(NN)(H)	H(CC[5]CH)	109.1827	0.282	4	109.1827	0.079	4	108.9270	0.111	8	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(C[5]C[5]2H)(CNO)(H)2	C(CC[5]HH)(NC)(O)	H(CC[5]CH)	C(C[5]C[5]2H)(CNO)(H)2	C(CC[5]HH)(NC)(O)	H(CC[5]CH)	109.0175	0.008	2	109.0175	0.000	2	109.3233	0.126	4	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(C[5]C[5]O[5]H)(CNO)(H)2	C(CC[5]HH)(NC)(O)	H(CC[5]CH)	C(C[5]C[5]O[5]H)(CNO)(H)2	C(CC[5]HH)(NC)(O)	H(CC[5]CH)	109.6290	0.062	2	109.6290	0.004	2	109.3233	0.126	4	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:H-1:	C-4:	C(C[5]C[5,6a]C[5]C)(CHO)(H)2	C(CC[5]HH)(OH)(H)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]C)(CHO)(H)2	C(CC[5]HH)(OH)(H)	H(CC[5]CH)	108.8855	0.012	2	108.8855	0.000	2	108.8855	0.000	2	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]B[5,5]N[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]B[5,5]N[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	107.8285	0.076	2	107.8285	0.006	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[3,5]C[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[3,5]C[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	109.3015	0.021	2	109.3015	0.000	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,5]C[5]C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,5]C[5]C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.3300	0.021	2	108.3300	0.000	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,5]C[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,5]C[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.7194	0.578	10	108.7194	0.334	10	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,5]C[5]H)(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	C(C[5]C[5,5]C[5]H)(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	106.7210	1.540	2	106.7210	2.372	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.9049	0.270	12	108.9049	0.073	12	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,5]N[5,6]C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,5]N[5,6]C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.6990	0.030	2	108.6990	0.001	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,5]N[5]C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,5]N[5]C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.7217	0.376	26	108.7217	0.142	26	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,5]N[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,5]N[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	109.2390	0.144	8	109.2390	0.021	8	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,5]N[5]O)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,5]N[5]O)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.3860	0.017	2	108.3860	0.000	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,5]O[5]C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,5]O[5]C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	109.1865	0.009	2	109.1865	0.000	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,5]O[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,5]O[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.0943	0.462	3	108.0943	0.213	3	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,5]O[5]N)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,5]O[5]N)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	109.0485	0.100	2	109.0485	0.010	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,5a]C[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,5a]C[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.8430	0.006	2	108.8430	0.000	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6]C[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,6]C[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.7918	0.167	4	108.7918	0.028	4	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6]C[5]H)(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	C(C[5]C[5,6]C[5]H)(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	109.1610	0.057	2	109.1610	0.003	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6]N[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,6]N[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.9800	0.000	1	108.9800	0.000	1	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]2O)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,6a]2O)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.8755	0.203	4	108.8755	0.041	4	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[5,5]C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5,5]C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	109.0670	0.011	2	109.0670	0.000	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[5,5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5,5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.7927	0.367	10	108.7927	0.135	10	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[5,6]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5,6]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.9600	0.653	2	108.9600	0.427	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[5]2)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]2)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.8280	0.124	8	108.8280	0.015	8	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[5]C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.5518	0.312	6	108.5518	0.097	6	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	109.0958	0.196	10	109.0958	0.039	10	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	108.8006	0.021	5	108.8006	0.000	5	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[5]N)(COO)(H)2	C(CC[5]HH)(OC[6])(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]N)(COO)(H)2	C(CC[5]HH)(OC[6])(O)	H(CC[5]CH)	108.6560	0.000	1	108.6560	0.000	1	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[5]O)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]O)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.8585	0.033	2	108.8585	0.001	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]N[5,5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,6a]N[5,5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	109.1536	0.359	5	109.1536	0.129	5	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]N[5,5a]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,6a]N[5,5a]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.6270	0.031	2	108.6270	0.001	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]N[5,6]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,6a]N[5,6]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	109.3868	0.032	4	109.3868	0.001	4	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]N[5,6]H)(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	C(C[5]C[5,6a]N[5,6]H)(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	109.1317	0.063	4	109.1317	0.004	4	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]N[5,6a]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,6a]N[5,6a]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	109.1070	0.000	1	109.1070	0.000	1	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]N[5]C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,6a]N[5]C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.5310	0.033	2	108.5310	0.001	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]N[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,6a]N[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.8405	0.708	10	108.8405	0.502	10	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]O[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5,6a]O[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	109.1779	0.289	7	109.1779	0.084	7	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]O[5]H)(COO)(H)2	C(CC[5]HH)(OC[6a])(O)	H(CC[5]CH)	C(C[5]C[5,6a]O[5]H)(COO)(H)2	C(CC[5]HH)(OC[6a])(O)	H(CC[5]CH)	108.1920	2.000	2	108.1920	3.999	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5]2C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.8148	0.239	12	108.8148	0.057	12	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2C)(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	C(C[5]C[5]2C)(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	107.8880	0.549	6	107.8880	0.301	6	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5]2H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.9193	0.666	50	108.9193	0.444	50	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2H)(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	C(C[5]C[5]2H)(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	108.5096	0.313	7	108.5096	0.098	7	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2O)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5]2O)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.6860	0.006	2	108.6860	0.000	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2Ru)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5]2Ru)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	109.8995	0.039	2	109.8995	0.002	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]N[5]C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5]N[5]C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	109.1481	0.269	17	109.1481	0.072	17	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]N[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5]N[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	109.6867	1.453	21	109.6867	2.112	21	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]N[5]H)(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	C(C[5]C[5]N[5]H)(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	109.2327	0.443	4	109.2327	0.196	4	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]N[5]O)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5]N[5]O)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.7075	0.579	8	108.7075	0.335	8	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]O[5]C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5]O[5]C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.7041	0.161	14	108.7041	0.026	14	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]O[5]C)(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	C(C[5]C[5]O[5]C)(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	108.2255	2.091	12	108.2255	4.372	12	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]O[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5]O[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.6846	0.510	7	108.6846	0.261	7	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]O[5]H)(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	C(C[5]C[5]O[5]H)(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	108.7570	0.321	9	108.7570	0.103	9	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]O[5]O)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5]O[5]O)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	109.0610	0.024	2	109.0610	0.001	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]S[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[5]S[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	109.1465	0.105	2	109.1465	0.011	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]S[5]H)(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	C(C[5]C[5]S[5]H)(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	109.3730	0.023	2	109.3730	0.001	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[6a]C[5]2)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[6a]C[5]2)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	109.0670	0.033	2	109.0670	0.001	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[6a]C[5]O[5])(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]C[6a]C[5]O[5])(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.1885	0.013	2	108.1885	0.000	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]N[5,5]C[5]C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]N[5,5]C[5]C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.5565	0.016	2	108.5565	0.000	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]N[5,5]C[6a]C[5])(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]N[5,5]C[6a]C[5])(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	107.8505	0.009	2	107.8505	0.000	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]N[5,6]C[5]C)(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	C(C[5]N[5,6]C[5]C)(COO)(H)2	C(CC[5]HH)(OH)(O)	H(CC[5]CH)	108.0105	0.008	2	108.0105	0.000	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]N[5,6a]C[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]N[5,6a]C[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.8610	0.017	2	108.8610	0.000	2	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]N[5]2C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]N[5]2C)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	108.9585	0.290	10	108.9585	0.084	10	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]N[5]O[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	C(C[5]N[5]O[5]H)(COO)(H)2	C(CC[5]HH)(OC)(O)	H(CC[5]CH)	109.4112	0.282	4	109.4112	0.079	4	108.8615	0.550	374	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:S-2:O-1:	C-4:	C(C[5]C[5,6a]C[5]C)(COS)(H)2	C(CC[5]HH)(SC[6a])(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]C)(COS)(H)2	C(CC[5]HH)(SC[6a])(O)	H(CC[5]CH)	108.1695	0.049	2	108.1695	0.002	2	108.5845	0.230	4	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:S-2:O-1:	C-4:	C(C[5]C[5]O[5]C)(COS)(H)2	C(CC[5]HH)(SC[5,6])(O)	H(CC[5]CH)	C(C[5]C[5]O[5]C)(COS)(H)2	C(CC[5]HH)(SC[5,6])(O)	H(CC[5]CH)	108.9995	0.013	2	108.9995	0.000	2	108.5845	0.230	4	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6,6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6,6]C[3x6]2H)(COO)(H)2	C(CC[6,6]HH)(OC)(O)	H(CC[6,6]CH)	C(C[6,6]C[3x6]2H)(COO)(H)2	C(CC[6,6]HH)(OC)(O)	H(CC[6,6]CH)	108.2860	0.000	1	108.2860	0.000	1	108.9069	0.195	22	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6,6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6,6]C[6,6]C[6]2)(COO)(H)2	C(CC[6,6]HH)(OC)(O)	H(CC[6,6]CH)	C(C[6,6]C[6,6]C[6]2)(COO)(H)2	C(CC[6,6]HH)(OC)(O)	H(CC[6,6]CH)	108.9603	0.055	3	108.9603	0.003	3	108.9069	0.195	22	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6,6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6,6]C[6,6]C[6]2)(COO)(H)2	C(CC[6,6]HH)(OH)(O)	H(CC[6,6]CH)	C(C[6,6]C[6,6]C[6]2)(COO)(H)2	C(CC[6,6]HH)(OH)(O)	H(CC[6,6]CH)	108.3965	0.016	2	108.3965	0.000	2	108.9069	0.195	22	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6,6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6,6]C[6,6]N[6]O[6])(COO)(H)2	C(CC[6,6]HH)(OC)(O)	H(CC[6,6]CH)	C(C[6,6]C[6,6]N[6]O[6])(COO)(H)2	C(CC[6,6]HH)(OC)(O)	H(CC[6,6]CH)	108.8899	0.472	12	108.8899	0.222	12	108.9069	0.195	22	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6,6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6,6]C[6,6]O[6]2)(COO)(H)2	C(CC[6,6]HH)(OC)(O)	H(CC[6,6]CH)	C(C[6,6]C[6,6]O[6]2)(COO)(H)2	C(CC[6,6]HH)(OC)(O)	H(CC[6,6]CH)	109.2840	0.013	2	109.2840	0.000	2	108.9069	0.195	22	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6,6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6,6]N[6,6]2H)(COO)(H)2	C(CC[6,6]HH)(OH)(O)	H(CC[6,6]CH)	C(C[6,6]N[6,6]2H)(COO)(H)2	C(CC[6,6]HH)(OH)(O)	H(CC[6,6]CH)	109.3725	0.015	2	109.3725	0.000	2	108.9069	0.195	22	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-2:H-1:	C-4:	C(C[6]C[5,6]C[6]H)(CHN)(H)2	C(CC[6]HH)(NN)(H)	H(CC[6]CH)	C(C[6]C[5,6]C[6]H)(CHN)(H)2	C(CC[6]HH)(NN)(H)	H(CC[6]CH)	108.3860	0.033	2	108.3860	0.001	2	108.5504	0.394	14	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-2:H-1:	C-4:	C(C[6]C[6,6a]C[6]H)(CHN)(H)2	C(CC[6]HH)(NN)(H)	H(CC[6]CH)	C(C[6]C[6,6a]C[6]H)(CHN)(H)2	C(CC[6]HH)(NN)(H)	H(CC[6]CH)	108.5980	1.163	4	108.5980	1.352	4	108.5504	0.394	14	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-2:H-1:	C-4:	C(C[6]C[6]2C)(CHN)(H)2	C(CC[6]HH)(NN)(H)	H(CC[6]CH)	C(C[6]C[6]2C)(CHN)(H)2	C(CC[6]HH)(NN)(H)	H(CC[6]CH)	108.8645	0.183	4	108.8645	0.034	4	108.5504	0.394	14	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-2:H-1:	C-4:	C(C[6]N[5,6]C[6]H)(CHN)(H)2	C(CC[6]HH)(NN)(H)	H(CC[6]CH)	C(C[6]N[5,6]C[6]H)(CHN)(H)2	C(CC[6]HH)(NN)(H)	H(CC[6]CH)	108.2707	0.251	4	108.2707	0.063	4	108.5504	0.394	14	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(C[6]C[6,6a]N[6]H)(CNO)(H)2	C(CC[6]HH)(NC[6a])(O)	H(CC[6]CH)	C(C[6]C[6,6a]N[6]H)(CNO)(H)2	C(CC[6]HH)(NC[6a])(O)	H(CC[6]CH)	108.7075	2.304	2	108.7075	5.311	2	109.0208	1.901	4	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(C[6]C[6]2H)(CNO)(H)2	C(CC[6]HH)(NC)(O)	H(CC[6]CH)	C(C[6]C[6]2H)(CNO)(H)2	C(CC[6]HH)(NC)(O)	H(CC[6]CH)	109.3340	0.013	2	109.3340	0.000	2	109.0208	1.901	4	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-2:S-1:	C-4:	C(C[6]C[6]2H)(CNS)(H)2	C(CC[6]HH)(NC[6])(S)	H(CC[6]CH)	C(C[6]C[6]2H)(CNS)(H)2	C(CC[6]HH)(NC[6])(S)	H(CC[6]CH)	107.5510	0.006	2	107.5510	0.000	2	107.5510	0.000	2	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[3,6]C[6]H)(COO)(H)2	C(CC[6]HH)(OC[6])(O)	H(CC[6]CH)	C(C[6]C[3,6]C[6]H)(COO)(H)2	C(CC[6]HH)(OC[6])(O)	H(CC[6]CH)	108.6805	0.013	2	108.6805	0.000	2	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[5,6]2C)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[5,6]2C)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	109.3555	0.013	2	109.3555	0.000	2	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[5,6]2C)(COO)(H)2	C(CC[6]HH)(OC[6])(O)	H(CC[6]CH)	C(C[6]C[5,6]2C)(COO)(H)2	C(CC[6]HH)(OC[6])(O)	H(CC[6]CH)	106.5570	0.000	1	106.5570	0.000	1	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[5,6]C[6,6]C)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[5,6]C[6,6]C)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	108.8420	0.083	2	108.8420	0.007	2	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[5,6]C[6,6]C)(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	C(C[6]C[5,6]C[6,6]C)(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	108.3780	0.030	2	108.3780	0.001	2	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[5,6]C[6,6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[5,6]C[6,6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	108.8482	0.129	6	108.8482	0.017	6	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[5,6]C[6]C)(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	C(C[6]C[5,6]C[6]C)(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	108.4693	0.095	4	108.4693	0.009	4	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[5,6]C[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[5,6]C[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	108.2906	1.887	18	108.2906	3.560	18	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[5,6]C[6]H)(COO)(H)2	C(CC[6]HH)(OC[6])(O)	H(CC[6]CH)	C(C[6]C[5,6]C[6]H)(COO)(H)2	C(CC[6]HH)(OC[6])(O)	H(CC[6]CH)	106.4202	0.022	4	106.4202	0.000	4	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[5,6]N[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[5,6]N[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	108.9922	0.823	4	108.9922	0.677	4	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[5a,6]C[6]C)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[5a,6]C[6]C)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	109.5835	1.586	6	109.5835	2.516	6	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[5a,6]C[6]C)(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	C(C[6]C[5a,6]C[6]C)(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	107.7630	0.187	4	107.7630	0.035	4	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[5a,6]N[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[5a,6]N[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	109.6123	0.123	6	109.6123	0.015	6	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[5a,6]O[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[5a,6]O[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	108.9106	0.078	10	108.9106	0.006	10	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6]C[6]C)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6,6]C[6]C)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	108.2985	0.282	4	108.2985	0.079	4	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6]C[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6,6]C[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	108.4716	0.822	23	108.4716	0.676	23	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6]C[6]H)(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	C(C[6]C[6,6]C[6]H)(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	107.7364	2.351	9	107.7364	5.526	9	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6]C[6]O)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6,6]C[6]O)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	109.3072	0.282	4	109.3072	0.079	4	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6]N[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6,6]N[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	109.2182	0.114	6	109.2182	0.013	6	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6]O[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6,6]O[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	109.1430	0.000	1	109.1430	0.000	1	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6a]2H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6,6a]2H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	108.5930	0.941	8	108.5930	0.885	8	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6a]C[5,6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6,6a]C[5,6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	108.3460	0.008	2	108.3460	0.000	2	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6a]C[6]C)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6,6a]C[6]C)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	109.0633	0.180	6	109.0633	0.032	6	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6a]C[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6,6a]C[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	108.7199	0.362	34	108.7199	0.131	34	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6a]C[6]O)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6,6a]C[6]O)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	109.4965	0.149	2	109.4965	0.022	2	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6a]N[5,6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6,6a]N[5,6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	108.8695	0.022	2	108.8695	0.000	2	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6a]N[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6,6a]N[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	108.7440	0.554	12	108.7440	0.307	12	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6a]N[6]H)(COO)(H)2	C(CC[6]HH)(OC[5])(O)	H(CC[6]CH)	C(C[6]C[6,6a]N[6]H)(COO)(H)2	C(CC[6]HH)(OC[5])(O)	H(CC[6]CH)	109.4110	0.000	1	109.4110	0.000	1	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6a]N[6]H)(COO)(H)2	C(CC[6]HH)(OC[6a])(O)	H(CC[6]CH)	C(C[6]C[6,6a]N[6]H)(COO)(H)2	C(CC[6]HH)(OC[6a])(O)	H(CC[6]CH)	109.7940	0.000	1	109.7940	0.000	1	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6a]O[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6,6a]O[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	109.4493	0.340	6	109.4493	0.116	6	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2C)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6]2C)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	108.5733	0.964	10	108.5733	0.929	10	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2C)(COO)(H)2	C(CC[6]HH)(OC[6a])(O)	H(CC[6]CH)	C(C[6]C[6]2C)(COO)(H)2	C(CC[6]HH)(OC[6a])(O)	H(CC[6]CH)	109.1390	0.000	1	109.1390	0.000	1	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2C)(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	C(C[6]C[6]2C)(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	108.1467	0.920	27	108.1467	0.846	27	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2C)(COO)(H)2	C(CC[6]HH)(OMn)(O)	H(CC[6]CH)	C(C[6]C[6]2C)(COO)(H)2	C(CC[6]HH)(OMn)(O)	H(CC[6]CH)	108.0358	0.280	4	108.0358	0.079	4	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2C)(COO)(H)2	C(CC[6]HH)(OZn)(O)	H(CC[6]CH)	C(C[6]C[6]2C)(COO)(H)2	C(CC[6]HH)(OZn)(O)	H(CC[6]CH)	108.4590	0.417	3	108.4590	0.174	3	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6]2H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	108.6679	0.868	67	108.6679	0.753	67	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2H)(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	C(C[6]C[6]2H)(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	108.9149	2.214	22	108.9149	4.903	22	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2N)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6]2N)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	108.3125	0.231	4	108.3125	0.053	4	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2N)(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	C(C[6]C[6]2N)(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	107.4848	1.220	6	107.4848	1.489	6	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2O)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6]2O)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	108.6672	0.549	4	108.6672	0.301	4	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2O)(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	C(C[6]C[6]2O)(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	108.9048	0.400	4	108.9048	0.160	4	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]N[6]C)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6]N[6]C)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	108.5120	0.000	1	108.5120	0.000	1	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]N[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6]N[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	109.4028	1.220	25	109.4028	1.489	25	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]N[6]H)(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	C(C[6]C[6]N[6]H)(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	108.6965	0.005	4	108.6965	0.000	4	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]O[6]C)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6]O[6]C)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	108.8270	0.018	2	108.8270	0.000	2	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]O[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6]O[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	108.9945	0.685	68	108.9945	0.469	68	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]O[6]H)(COO)(H)2	C(CC[6]HH)(OC[5])(O)	H(CC[6]CH)	C(C[6]C[6]O[6]H)(COO)(H)2	C(CC[6]HH)(OC[5])(O)	H(CC[6]CH)	108.8660	0.014	2	108.8660	0.000	2	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]O[6]H)(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	C(C[6]C[6]O[6]H)(COO)(H)2	C(CC[6]HH)(OH)(O)	H(CC[6]CH)	108.6130	0.024	2	108.6130	0.001	2	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]O[6]O)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6]O[6]O)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	109.5733	0.052	3	109.5733	0.003	3	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6a]C[6]N[6])(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]C[6a]C[6]N[6])(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	109.0430	0.006	2	109.0430	0.000	2	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]N[5a,6]C[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]N[5a,6]C[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	109.2579	0.337	8	109.2579	0.113	8	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]N[6,6a]C[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]N[6,6a]C[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	108.7790	0.000	1	108.7790	0.000	1	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]N[6]S[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	C(C[6]N[6]S[6]H)(COO)(H)2	C(CC[6]HH)(OC)(O)	H(CC[6]CH)	109.4165	0.021	2	109.4165	0.000	2	108.7332	1.124	464	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:S-2:O-1:	C-4:	C(C[6]C[6]O[6]H)(COS)(H)2	C(CC[6]HH)(SC)(O)	H(CC[6]CH)	C(C[6]C[6]O[6]H)(COS)(H)2	C(CC[6]HH)(SC)(O)	H(CC[6]CH)	108.6990	0.061	2	108.6990	0.004	2	108.8623	0.037	4	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:S-2:O-1:	C-4:	C(C[6]N[5a,6]C[6]H)(COS)(H)2	C(CC[6]HH)(SC[6a])(O)	H(CC[6]CH)	C(C[6]N[5a,6]C[6]H)(COS)(H)2	C(CC[6]HH)(SC[6a])(O)	H(CC[6]CH)	109.0255	0.035	2	109.0255	0.001	2	108.8623	0.037	4	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(NC3)(CNO)(H)2	C(CHHN)(NH)(O)	H(CCHN)	C(NC3)(CNO)(H)2	C(CHHN)(NH)(O)	H(CCHN)	108.4040	0.000	1	108.4040	0.000	1	108.9582	2.660	11	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(NC3)(CNO)(H)2	C(CHHN)(NN)(O)	H(CCHN)	C(NC3)(CNO)(H)2	C(CHHN)(NN)(O)	H(CCHN)	108.5298	0.051	4	108.5298	0.003	4	108.9582	2.660	11	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(NH3)(CNO)(H)2	C(CHHN)(NC)(O)	H(CCHN)	C(NH3)(CNO)(H)2	C(CHHN)(NC)(O)	H(CCHN)	109.9530	1.482	4	109.9530	2.197	4	108.9582	2.660	11	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(NReCC)(CNO)(H)2	C(CHHN)(NC)(O)	H(CCHN)	C(NReCC)(CNO)(H)2	C(CHHN)(NC)(O)	H(CCHN)	108.1025	3.679	2	108.1025	13.536	2	108.9582	2.660	11	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:H-1:	C-4:	C(NCCH)(CHO)(H)2	C(CHHN)(OC)(H)	H(CCHN)	C(NCCH)(CHO)(H)2	C(CHHN)(OC)(H)	H(CCHN)	109.3355	0.122	4	109.3355	0.015	4	109.3355	0.015	4	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:N-1:	C-4:	C(NNiCC)(CNO)(H)2	C(CHHN)(ONi)(N)	H(CCHN)	C(NNiCC)(CNO)(H)2	C(CHHN)(ONi)(N)	H(CCHN)	109.7605	0.053	2	109.7605	0.003	2	109.7605	0.003	2	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NAlCC)(COO)(H)2	C(CHHN)(OAl)(O)	H(CCHN)	C(NAlCC)(COO)(H)2	C(CHHN)(OAl)(O)	H(CCHN)	109.5642	1.193	21	109.5642	1.422	21	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC3)(COO)(H)2	C(CHHN)(OCu)(O)	H(CCHN)	C(NC3)(COO)(H)2	C(CHHN)(OCu)(O)	H(CCHN)	105.4870	0.000	1	105.4870	0.000	1	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC3)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(NC3)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	108.2180	0.798	30	108.2180	0.636	30	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NCCH)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(NCCH)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	109.3452	1.236	49	109.3452	1.529	49	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NCHH)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(NCHH)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	109.5790	0.000	1	109.5790	0.000	1	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NCHH)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(NCHH)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	109.5811	1.838	32	109.5811	3.379	32	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NCHH)(COO)(H)2	C(CHHN)(OZn)(O)	H(CCHN)	C(NCHH)(COO)(H)2	C(CHHN)(OZn)(O)	H(CCHN)	109.2990	0.040	3	109.2990	0.002	3	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6]CH)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(NC[6]CH)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	109.7020	0.008	3	109.7020	0.000	3	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6]CoC)(COO)(H)2	C(CHHN)(OCo)(O)	H(CCHN)	C(NC[6]CoC)(COO)(H)2	C(CHHN)(OCo)(O)	H(CCHN)	109.0710	0.010	2	109.0710	0.000	2	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6]HH)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(NC[6]HH)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	109.6612	0.119	5	109.6612	0.014	5	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6a]CH)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(NC[6a]CH)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	110.6880	2.977	4	110.6880	8.865	4	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6a]CoC)(COO)(H)2	C(CHHN)(OCo)(O)	H(CCHN)	C(NC[6a]CoC)(COO)(H)2	C(CHHN)(OCo)(O)	H(CCHN)	109.0632	0.652	4	109.0632	0.425	4	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6a]NiC)(COO)(H)2	C(CHHN)(ONi)(O)	H(CCHN)	C(NC[6a]NiC)(COO)(H)2	C(CHHN)(ONi)(O)	H(CCHN)	108.9667	0.557	3	108.9667	0.311	3	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6a]RhH)(COO)(H)2	C(CHHN)(ORh)(O)	H(CCHN)	C(NC[6a]RhH)(COO)(H)2	C(CHHN)(ORh)(O)	H(CCHN)	109.0143	0.169	6	109.0143	0.029	6	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NCdCC)(COO)(H)2	C(CHHN)(OCd)(O)	H(CCHN)	C(NCdCC)(COO)(H)2	C(CHHN)(OCd)(O)	H(CCHN)	108.7917	0.204	8	108.7917	0.042	8	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NCoCC)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(NCoCC)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	108.5915	0.053	2	108.5915	0.003	2	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NCoCC)(COO)(H)2	C(CHHN)(OCo)(O)	H(CCHN)	C(NCoCC)(COO)(H)2	C(CHHN)(OCo)(O)	H(CCHN)	108.9699	1.919	87	108.9699	3.681	87	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NCoCH)(COO)(H)2	C(CHHN)(OCo)(O)	H(CCHN)	C(NCoCH)(COO)(H)2	C(CHHN)(OCo)(O)	H(CCHN)	109.5074	0.836	27	109.5074	0.699	27	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NCoHH)(COO)(H)2	C(CHHN)(OCo)(O)	H(CCHN)	C(NCoHH)(COO)(H)2	C(CHHN)(OCo)(O)	H(CCHN)	109.6681	0.242	20	109.6681	0.059	20	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NCrCC)(COO)(H)2	C(CHHN)(OCr)(O)	H(CCHN)	C(NCrCC)(COO)(H)2	C(CHHN)(OCr)(O)	H(CCHN)	109.2650	0.220	4	109.2650	0.049	4	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NCrCH)(COO)(H)2	C(CHHN)(OCr)(O)	H(CCHN)	C(NCrCH)(COO)(H)2	C(CHHN)(OCr)(O)	H(CCHN)	109.2885	0.106	10	109.2885	0.011	10	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NCrHH)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(NCrHH)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	109.0675	0.009	2	109.0675	0.000	2	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NCuCC)(COO)(H)2	C(CHHN)(OCu)(O)	H(CCHN)	C(NCuCC)(COO)(H)2	C(CHHN)(OCu)(O)	H(CCHN)	108.9062	1.423	31	108.9062	2.025	31	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NCuCC)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(NCuCC)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	107.9935	0.210	4	107.9935	0.044	4	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NCuCH)(COO)(H)2	C(CHHN)(OCu)(O)	H(CCHN)	C(NCuCH)(COO)(H)2	C(CHHN)(OCu)(O)	H(CCHN)	109.1685	0.647	6	109.1685	0.418	6	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NCuHH)(COO)(H)2	C(CHHN)(OCu)(O)	H(CCHN)	C(NCuHH)(COO)(H)2	C(CHHN)(OCu)(O)	H(CCHN)	109.3795	0.035	2	109.3795	0.001	2	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NFeCC)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(NFeCC)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	108.1330	0.031	2	108.1330	0.001	2	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NFeCC)(COO)(H)2	C(CHHN)(OFe)(O)	H(CCHN)	C(NFeCC)(COO)(H)2	C(CHHN)(OFe)(O)	H(CCHN)	109.2361	0.795	130	109.2361	0.632	130	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NFeCH)(COO)(H)2	C(CHHN)(OFe)(O)	H(CCHN)	C(NFeCH)(COO)(H)2	C(CHHN)(OFe)(O)	H(CCHN)	109.3220	0.013	2	109.3220	0.000	2	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NH3)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(NH3)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	109.6148	0.068	6	109.6148	0.005	6	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NH3)(COO)(H)2	C(CHHN)(OCo)(O)	H(CCHN)	C(NH3)(COO)(H)2	C(CHHN)(OCo)(O)	H(CCHN)	109.2610	0.000	1	109.2610	0.000	1	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NH3)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(NH3)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	109.6981	1.522	38	109.6981	2.317	38	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NH3)(COO)(H)2	C(CHHN)(OMg)(O)	H(CCHN)	C(NH3)(COO)(H)2	C(CHHN)(OMg)(O)	H(CCHN)	109.2525	0.022	2	109.2525	0.000	2	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NH3)(COO)(H)2	C(CHHN)(OZn)(O)	H(CCHN)	C(NH3)(COO)(H)2	C(CHHN)(OZn)(O)	H(CCHN)	108.9755	0.073	2	108.9755	0.005	2	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NIrHH)(COO)(H)2	C(CHHN)(OIr)(O)	H(CCHN)	C(NIrHH)(COO)(H)2	C(CHHN)(OIr)(O)	H(CCHN)	109.2641	0.214	15	109.2641	0.046	15	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NMgCC)(COO)(H)2	C(CHHN)(OMg)(O)	H(CCHN)	C(NMgCC)(COO)(H)2	C(CHHN)(OMg)(O)	H(CCHN)	109.3564	0.268	8	109.3564	0.072	8	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NMnCC)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(NMnCC)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	109.0225	0.023	2	109.0225	0.001	2	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NMnCC)(COO)(H)2	C(CHHN)(OMn)(O)	H(CCHN)	C(NMnCC)(COO)(H)2	C(CHHN)(OMn)(O)	H(CCHN)	109.1238	0.380	23	109.1238	0.144	23	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NMnCH)(COO)(H)2	C(CHHN)(OMn)(O)	H(CCHN)	C(NMnCH)(COO)(H)2	C(CHHN)(OMn)(O)	H(CCHN)	108.5093	0.243	4	108.5093	0.059	4	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NMoCC)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(NMoCC)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	108.2705	0.294	4	108.2705	0.086	4	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NMoCC)(COO)(H)2	C(CHHN)(OMo)(O)	H(CCHN)	C(NMoCC)(COO)(H)2	C(CHHN)(OMo)(O)	H(CCHN)	109.3470	0.559	20	109.3470	0.312	20	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NMoCH)(COO)(H)2	C(CHHN)(OMo)(O)	H(CCHN)	C(NMoCH)(COO)(H)2	C(CHHN)(OMo)(O)	H(CCHN)	109.2045	0.393	8	109.2045	0.154	8	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NMoHH)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(NMoHH)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	109.0260	0.006	2	109.0260	0.000	2	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NMoHH)(COO)(H)2	C(CHHN)(OMo)(O)	H(CCHN)	C(NMoHH)(COO)(H)2	C(CHHN)(OMo)(O)	H(CCHN)	108.9945	0.236	10	108.9945	0.056	10	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NNiCC)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(NNiCC)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	108.5520	0.020	2	108.5520	0.000	2	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NNiCC)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(NNiCC)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	108.2182	0.276	6	108.2182	0.076	6	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NNiCC)(COO)(H)2	C(CHHN)(ONi)(O)	H(CCHN)	C(NNiCC)(COO)(H)2	C(CHHN)(ONi)(O)	H(CCHN)	108.3422	2.167	64	108.3422	4.698	64	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NNiCH)(COO)(H)2	C(CHHN)(ONi)(O)	H(CCHN)	C(NNiCH)(COO)(H)2	C(CHHN)(ONi)(O)	H(CCHN)	108.8425	0.115	8	108.8425	0.013	8	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NNiHH)(COO)(H)2	C(CHHN)(ONi)(O)	H(CCHN)	C(NNiHH)(COO)(H)2	C(CHHN)(ONi)(O)	H(CCHN)	109.0140	4.818	10	109.0140	23.212	10	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NPdCC)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(NPdCC)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	108.3955	0.169	4	108.3955	0.029	4	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NPdCC)(COO)(H)2	C(CHHN)(OPd)(O)	H(CCHN)	C(NPdCC)(COO)(H)2	C(CHHN)(OPd)(O)	H(CCHN)	109.5087	0.032	3	109.5087	0.001	3	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NPdHH)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(NPdHH)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	109.0170	0.000	1	109.0170	0.000	1	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NPtCC)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(NPtCC)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	108.0645	2.529	4	108.0645	6.397	4	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NPtCH)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(NPtCH)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	108.9710	0.057	2	108.9710	0.003	2	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NPtCH)(COO)(H)2	C(CHHN)(OPt)(O)	H(CCHN)	C(NPtCH)(COO)(H)2	C(CHHN)(OPt)(O)	H(CCHN)	109.4735	0.052	6	109.4735	0.003	6	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NPtHH)(COO)(H)2	C(CHHN)(OPt)(O)	H(CCHN)	C(NPtHH)(COO)(H)2	C(CHHN)(OPt)(O)	H(CCHN)	108.7843	0.144	4	108.7843	0.021	4	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NReCC)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(NReCC)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	108.1472	0.459	6	108.1472	0.211	6	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NReCC)(COO)(H)2	C(CHHN)(ORe)(O)	H(CCHN)	C(NReCC)(COO)(H)2	C(CHHN)(ORe)(O)	H(CCHN)	108.2424	1.306	14	108.2424	1.706	14	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NReCH)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(NReCH)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	107.3205	5.286	2	107.3205	27.938	2	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NReCH)(COO)(H)2	C(CHHN)(ORe)(O)	H(CCHN)	C(NReCH)(COO)(H)2	C(CHHN)(ORe)(O)	H(CCHN)	109.2667	0.823	6	109.2667	0.677	6	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NReHN)(COO)(H)2	C(CHHN)(ORe)(O)	H(CCHN)	C(NReHN)(COO)(H)2	C(CHHN)(ORe)(O)	H(CCHN)	109.8315	1.617	2	109.8315	2.615	2	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NRuHH)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	C(NRuHH)(COO)(H)2	C(CHHN)(OC)(O)	H(CCHN)	108.5414	0.338	16	108.5414	0.114	16	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NSnCH)(COO)(H)2	C(CHHN)(OSn)(O)	H(CCHN)	C(NSnCH)(COO)(H)2	C(CHHN)(OSn)(O)	H(CCHN)	108.9690	0.017	2	108.9690	0.000	2	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NTcCC)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	C(NTcCC)(COO)(H)2	C(CHHN)(OH)(O)	H(CCHN)	108.3172	0.149	5	108.3172	0.022	5	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NZnCC)(COO)(H)2	C(CHHN)(OZn)(O)	H(CCHN)	C(NZnCC)(COO)(H)2	C(CHHN)(OZn)(O)	H(CCHN)	108.7325	0.036	2	108.7325	0.001	2	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(NZnCH)(COO)(H)2	C(CHHN)(OZn)(O)	H(CCHN)	C(NZnCH)(COO)(H)2	C(CHHN)(OZn)(O)	H(CCHN)	108.5260	0.034	2	108.5260	0.001	2	109.0607	1.972	817	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N-4:C-3:H-1:H-1:	C-4:S-2:H-1:	C-4:	C(NRhHH)(CHS)(H)2	C(CHHN)(SRh)(H)	H(CCHN)	C(NRhHH)(CHS)(H)2	C(CHHN)(SRh)(H)	H(CCHN)	113.1905	1.661	2	113.1905	2.759	2	113.1905	2.759	2	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N[3x6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[3x6]C[6,6]3)(COO)(H)2	C(CN[3x6]HH)(OD)(O)	H(CN[3x6]CH)	C(N[3x6]C[6,6]3)(COO)(H)2	C(CN[3x6]HH)(OD)(O)	H(CN[3x6]CH)	108.1690	0.118	6	108.1690	0.014	6	108.1540	0.010	12	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N[3x6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[3x6]C[6,6]3)(COO)(H)2	C(CN[3x6]HH)(OH)(O)	H(CN[3x6]CH)	C(N[3x6]C[6,6]3)(COO)(H)2	C(CN[3x6]HH)(OH)(O)	H(CN[3x6]CH)	108.1390	0.081	6	108.1390	0.007	6	108.1540	0.010	12	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N[5]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[5]C[5]2C)(COO)(H)2	C(CN[5]HH)(OH)(O)	H(CN[5]CH)	C(N[5]C[5]2C)(COO)(H)2	C(CN[5]HH)(OH)(O)	H(CN[5]CH)	108.5305	0.033	2	108.5305	0.001	2	108.5305	0.001	2	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6]C[6]2C)(COO)(H)2	C(CN[6]HH)(OC)(O)	H(CN[6]CH)	C(N[6]C[6]2C)(COO)(H)2	C(CN[6]HH)(OC)(O)	H(CN[6]CH)	108.2175	0.042	2	108.2175	0.002	2	108.7864	0.218	10	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6]C[6]2Co)(COO)(H)2	C(CN[6]HH)(OCo)(O)	H(CN[6]CH)	C(N[6]C[6]2Co)(COO)(H)2	C(CN[6]HH)(OCo)(O)	H(CN[6]CH)	109.0035	0.040	2	109.0035	0.002	2	108.7864	0.218	10	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6]C[6]2H)(COO)(H)2	C(CN[6]HH)(OH)(O)	H(CN[6]CH)	C(N[6]C[6]2H)(COO)(H)2	C(CN[6]HH)(OH)(O)	H(CN[6]CH)	109.3220	0.016	2	109.3220	0.000	2	108.7864	0.218	10	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6]C[6]2Ni)(COO)(H)2	C(CN[6]HH)(ONi)(O)	H(CN[6]CH)	C(N[6]C[6]2Ni)(COO)(H)2	C(CN[6]HH)(ONi)(O)	H(CN[6]CH)	109.0840	0.018	2	109.0840	0.000	2	108.7864	0.218	10	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	N[6]-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(N[6]C[6]2Zn)(COO)(H)2	C(CN[6]HH)(OZn)(O)	H(CN[6]CH)	C(N[6]C[6]2Zn)(COO)(H)2	C(CN[6]HH)(OZn)(O)	H(CN[6]CH)	108.3050	0.041	2	108.3050	0.002	2	108.7864	0.218	10	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	P-4:C-3:H-1:H-1:	C-4:N-2:O-1:	C-4:	C(PC[6a]2O)(CNO)(H)2	C(CHHP)(NC)(O)	H(CCHP)	C(PC[6a]2O)(CNO)(H)2	C(CHHP)(NC)(O)	H(CCHP)	108.8910	0.051	2	108.8910	0.003	2	108.8910	0.003	2	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	P-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(PC[6a]2Pd)(COO)(H)2	C(CHHP)(OPd)(O)	H(CCHP)	C(PC[6a]2Pd)(COO)(H)2	C(CHHP)(OPd)(O)	H(CCHP)	109.3686	0.424	7	109.3686	0.180	7	109.0160	0.642	34	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	P-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(PC[6a]3)(COO)(H)2	C(CHHP)(OC)(O)	H(CCHP)	C(PC[6a]3)(COO)(H)2	C(CHHP)(OC)(O)	H(CCHP)	108.8500	0.082	4	108.8500	0.007	4	109.0160	0.642	34	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	P-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(PO3)(COO)(H)2	C(CHHP)(OC)(O)	H(CCHP)	C(PO3)(COO)(H)2	C(CHHP)(OC)(O)	H(CCHP)	109.0170	0.044	2	109.0170	0.002	2	109.0160	0.642	34	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	P-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(PO3)(COO)(H)2	C(CHHP)(OCu)(O)	H(CCHP)	C(PO3)(COO)(H)2	C(CHHP)(OCu)(O)	H(CCHP)	108.6680	0.006	2	108.6680	0.000	2	109.0160	0.642	34	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	P-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(PO3)(COO)(H)2	C(CHHP)(OH)(O)	H(CCHP)	C(PO3)(COO)(H)2	C(CHHP)(OH)(O)	H(CCHP)	108.9575	1.022	19	108.9575	1.044	19	109.0160	0.642	34	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	S-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SC[5]OO)(COO)(H)2	C(CHHS)(OH)(O)	H(CCHS)	C(SC[5]OO)(COO)(H)2	C(CHHS)(OH)(O)	H(CCHS)	109.2209	0.200	7	109.2209	0.040	7	109.7732	1.303	13	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	S-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SC[6a]OO)(COO)(H)2	C(CHHS)(OC)(O)	H(CCHS)	C(SC[6a]OO)(COO)(H)2	C(CHHS)(OC)(O)	H(CCHS)	110.7535	1.772	4	110.7535	3.139	4	109.7732	1.303	13	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:1:	4:	S-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(SC[6a]OO)(COO)(H)2	C(CHHS)(OCo)(O)	H(CCHS)	C(SC[6a]OO)(COO)(H)2	C(CHHS)(OCo)(O)	H(CCHS)	109.7455	0.025	2	109.7455	0.001	2	109.7732	1.303	13	108.7736	1.049	5972	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:Br-1:H-1:	C-4:N-2:O-2:	C-4:	C(CCHN)(CNO)(Br)(H)	C(CBrCH)(NS)(OC)	H(CBrCC)	C(CCHN)(CNO)(Br)(H)	C(CBrCH)(NS)(OC)	H(CBrCC)	107.6900	0.000	1	107.6900	0.000	1	107.6900	0.000	1	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-2:C-2:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CC)2	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CC)2	H(CCCH)	107.8550	0.507	10	107.8550	0.257	10	107.9428	0.264	12	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-2:C-2:	C-4:	C(CH3)(CCC)(H)2	C(CCHH)(CC)2	H(CCCH)	C(CH3)(CCC)(H)2	C(CCHH)(CC)2	H(CCCH)	108.3815	0.354	2	108.3815	0.126	2	107.9428	0.264	12	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-2:O-2:	C-4:	C(CH3)(CNO)(H)2	C(CCHH)(NC)(OC)	H(CCCH)	C(CH3)(CNO)(H)2	C(CCHH)(NC)(OC)	H(CCCH)	108.9620	0.052	2	108.9620	0.003	2	110.2905	2.492	4	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-2:O-2:	C-4:	C(CH3)(CNO)(H)2	C(CCHH)(NPt)(OC)	H(CCCH)	C(CH3)(CNO)(H)2	C(CCHH)(NPt)(OC)	H(CCCH)	111.6190	0.643	2	111.6190	0.414	2	110.2905	2.492	4	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:N-2:	C-4:	C(CSnHH)(CNO)(H)2	C(CCHH)(OSn)(NH)	H(CCCH)	C(CSnHH)(CNO)(H)2	C(CCHH)(OSn)(NH)	H(CCCH)	109.0890	0.000	1	109.0890	0.000	1	109.0890	0.000	1	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CC3)(COO)(H)2	C(CCHH)(OPd)2	H(CCCH)	C(CC3)(COO)(H)2	C(CCHH)(OPd)2	H(CCCH)	108.8441	0.328	10	108.8441	0.108	10	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CC3)(COO)(H)2	C(CCHH)(OZn)2	H(CCCH)	C(CC3)(COO)(H)2	C(CCHH)(OZn)2	H(CCCH)	108.9830	0.316	8	108.9830	0.100	8	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CCCO)(COO)(H)2	C(CCHH)(OMn)(OH)	H(CCCH)	C(CCCO)(COO)(H)2	C(CCHH)(OMn)(OH)	H(CCCH)	108.0337	0.102	4	108.0337	0.010	4	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CCHH)(COO)(H)2	C(CCHH)(OAl)(OC)	H(CCCH)	C(CCHH)(COO)(H)2	C(CCHH)(OAl)(OC)	H(CCCH)	107.1235	1.675	2	107.1235	2.806	2	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CCHH)(COO)(H)2	C(CCHH)(OB)(OC)	H(CCCH)	C(CCHH)(COO)(H)2	C(CCHH)(OB)(OC)	H(CCCH)	108.9810	0.000	1	108.9810	0.000	1	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CCHH)(COO)(H)2	C(CCHH)(OCo)2	H(CCCH)	C(CCHH)(COO)(H)2	C(CCHH)(OCo)2	H(CCCH)	109.5072	0.041	4	109.5072	0.002	4	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CCHH)(COO)(H)2	C(CCHH)(OCu)2	H(CCCH)	C(CCHH)(COO)(H)2	C(CCHH)(OCu)2	H(CCCH)	108.4782	0.440	16	108.4782	0.194	16	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CCHH)(COO)(H)2	C(CCHH)(OMg)2	H(CCCH)	C(CCHH)(COO)(H)2	C(CCHH)(OMg)2	H(CCCH)	108.2440	0.034	2	108.2440	0.001	2	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CCHH)(COO)(H)2	C(CCHH)(ORh)2	H(CCCH)	C(CCHH)(COO)(H)2	C(CCHH)(ORh)2	H(CCCH)	108.9050	0.570	12	108.9050	0.325	12	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CC[6a]HH)(COO)(H)2	C(CCHH)(OMn)2	H(CCCH)	C(CC[6a]HH)(COO)(H)2	C(CCHH)(OMn)2	H(CCCH)	108.5439	0.609	11	108.5439	0.371	11	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CC[6a]HP)(COO)(H)2	C(CCHH)(ORh)(OC)	H(CCCH)	C(CC[6a]HP)(COO)(H)2	C(CCHH)(ORh)(OC)	H(CCCH)	108.1670	0.000	1	108.1670	0.000	1	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CClHH)(COO)(H)2	C(CCHH)(ORh)2	H(CCCH)	C(CClHH)(COO)(H)2	C(CCHH)(ORh)2	H(CCCH)	109.1787	0.365	28	109.1787	0.133	28	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CH3)(COO)(H)2	C(CCHH)(OB)(OC)	H(CCCH)	C(CH3)(COO)(H)2	C(CCHH)(OB)(OC)	H(CCCH)	106.5915	3.326	2	106.5915	11.059	2	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CH3)(COO)(H)2	C(CCHH)(OFe)2	H(CCCH)	C(CH3)(COO)(H)2	C(CCHH)(OFe)2	H(CCCH)	108.3812	0.260	6	108.3812	0.068	6	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CH3)(COO)(H)2	C(CCHH)(ONi)(OH)	H(CCCH)	C(CH3)(COO)(H)2	C(CCHH)(ONi)(OH)	H(CCCH)	108.7700	0.000	1	108.7700	0.000	1	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CH3)(COO)(H)2	C(CCHH)(ONi)2	H(CCCH)	C(CH3)(COO)(H)2	C(CCHH)(ONi)2	H(CCCH)	107.9210	0.533	10	107.9210	0.284	10	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CH3)(COO)(H)2	C(CCHH)(OOs)2	H(CCCH)	C(CH3)(COO)(H)2	C(CCHH)(OOs)2	H(CCCH)	109.2616	0.698	7	109.2616	0.487	7	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CH3)(COO)(H)2	C(CCHH)(ORh)2	H(CCCH)	C(CH3)(COO)(H)2	C(CCHH)(ORh)2	H(CCCH)	108.1227	1.835	20	108.1227	3.368	20	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CH3)(COO)(H)2	C(CCHH)(ORu)2	H(CCCH)	C(CH3)(COO)(H)2	C(CCHH)(ORu)2	H(CCCH)	109.0127	0.673	6	109.0127	0.453	6	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CH3)(COO)(H)2	C(CCHH)(OSm)2	H(CCCH)	C(CH3)(COO)(H)2	C(CCHH)(OSm)2	H(CCCH)	108.5330	0.038	2	108.5330	0.001	2	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CHHN)(COO)(H)2	C(CCHH)(OCo)2	H(CCCH)	C(CHHN)(COO)(H)2	C(CCHH)(OCo)2	H(CCCH)	108.7800	0.000	1	108.7800	0.000	1	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CHHN)(COO)(H)2	C(CCHH)(ONi)2	H(CCCH)	C(CHHN)(COO)(H)2	C(CCHH)(ONi)2	H(CCCH)	108.3082	0.475	9	108.3082	0.225	9	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CHHO)(COO)(H)2	C(CCHH)(OCo)(OH)	H(CCCH)	C(CHHO)(COO)(H)2	C(CCHH)(OCo)(OH)	H(CCCH)	108.8825	0.029	2	108.8825	0.001	2	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CHHP)(COO)(H)2	C(CCHH)(OCd)(OZn)	H(CCCH)	C(CHHP)(COO)(H)2	C(CCHH)(OCd)(OZn)	H(CCCH)	108.9320	0.044	2	108.9320	0.002	2	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CHHS)(COO)(H)2	C(CCHH)(OZn)2	H(CCCH)	C(CHHS)(COO)(H)2	C(CCHH)(OZn)2	H(CCCH)	110.1205	0.077	2	110.1205	0.006	2	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CIrCC)(COO)(H)2	C(CCHH)(OIr)(OC)	H(CCCH)	C(CIrCC)(COO)(H)2	C(CCHH)(OIr)(OC)	H(CCCH)	109.2195	0.025	2	109.2195	0.001	2	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CN[5]HH)(COO)(H)2	C(CCHH)(OCu)2	H(CCCH)	C(CN[5]HH)(COO)(H)2	C(CCHH)(OCu)2	H(CCCH)	109.2152	0.120	8	109.2152	0.014	8	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CN[5a]HH)(COO)(H)2	C(CCHH)(OSn)2	H(CCCH)	C(CN[5a]HH)(COO)(H)2	C(CCHH)(OSn)2	H(CCCH)	108.6970	0.004	2	108.6970	0.000	2	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CN[6]HH)(COO)(H)2	C(CCHH)(OCu)2	H(CCCH)	C(CN[6]HH)(COO)(H)2	C(CCHH)(OCu)2	H(CCCH)	108.7795	0.213	6	108.7795	0.046	6	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CN[6]HH)(COO)(H)2	C(CCHH)(ORh)2	H(CCCH)	C(CN[6]HH)(COO)(H)2	C(CCHH)(ORh)2	H(CCCH)	109.2820	0.443	8	109.2820	0.196	8	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CN[6a]HH)(COO)(H)2	C(CCHH)(OCu)2	H(CCCH)	C(CN[6a]HH)(COO)(H)2	C(CCHH)(OCu)2	H(CCCH)	108.5940	0.030	2	108.5940	0.001	2	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CNiHH)(COO)(H)2	C(CCHH)(ONi)2	H(CCCH)	C(CNiHH)(COO)(H)2	C(CCHH)(ONi)2	H(CCCH)	109.9755	0.268	4	109.9755	0.072	4	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(CSnHH)(COO)(H)2	C(CCHH)(OSn)(OH)	H(CCCH)	C(CSnHH)(COO)(H)2	C(CCHH)(OSn)(OH)	H(CCCH)	108.5590	0.021	2	108.5590	0.000	2	108.7283	0.825	203	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:S-2:S-2:	C-4:	C(CCHH)(CSS)(H)2	C(CCHH)(SPt)2	H(CCCH)	C(CCHH)(CSS)(H)2	C(CCHH)(SPt)2	H(CCCH)	108.2788	0.354	4	108.2788	0.125	4	108.0618	0.791	18	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:S-2:S-2:	C-4:	C(CH3)(CSS)(H)2	C(CCHH)(SNi)2	H(CCCH)	C(CH3)(CSS)(H)2	C(CCHH)(SNi)2	H(CCCH)	108.7968	0.183	4	108.7968	0.034	4	108.0618	0.791	18	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:S-2:S-2:	C-4:	C(CH3)(CSS)(H)2	C(CCHH)(SPd)2	H(CCCH)	C(CH3)(CSS)(H)2	C(CCHH)(SPd)2	H(CCCH)	109.0440	0.018	2	109.0440	0.000	2	108.0618	0.791	18	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C-4:C-3:H-1:H-1:	C-4:S-2:S-2:	C-4:	C(CH3)(CSS)(H)2	C(CCHH)(SPt)2	H(CCCH)	C(CH3)(CSS)(H)2	C(CCHH)(SPt)2	H(CCCH)	107.3404	0.805	8	107.3404	0.647	8	108.0618	0.791	18	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C[3]-4:C-3:Br-1:H-1:	C-4:N-2:O-2:	C-4:	C(C[3]C[3]N[3]H)(CNO)(Br)(H)	C(CC[3]BrH)(NS)(OC)	H(CC[3]BrC)	C(C[3]C[3]N[3]H)(CNO)(Br)(H)	C(CC[3]BrH)(NS)(OC)	H(CC[3]BrC)	109.3490	0.000	1	109.3490	0.000	1	109.3490	0.000	1	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C[3]-4:C-3:H-1:H-1:	C-4:N-2:S-2:	C-4:	C(C[3]C[6a]C[3]N[3])(CNS)(H)2	C(CC[3]HH)(NC[6a])(SC)	H(CC[3]CH)	C(C[3]C[6a]C[3]N[3])(CNS)(H)2	C(CC[3]HH)(NC[6a])(SC)	H(CC[3]CH)	110.6280	0.000	1	110.6280	0.000	1	110.6280	0.000	1	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C[5]-4:C-3:H-1:H-1:	C-4:N-2:S-2:	C-4:	C(C[5]C[6a]N[5]2)(CNS)(H)2	C(CC[5]HH)(NC[6a])(SC)	H(CC[5]CH)	C(C[5]C[6a]N[5]2)(CNS)(H)2	C(CC[5]HH)(NC[6a])(SC)	H(CC[5]CH)	109.4855	0.041	4	109.4855	0.002	4	109.3882	0.024	6	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	C[5]-4:C-3:H-1:H-1:	C-4:N-2:S-2:	C-4:	C(C[5]C[6a]N[5]O[5])(CNS)(H)2	C(CC[5]HH)(NC[6a])(SC)	H(CC[5]CH)	C(C[5]C[6a]N[5]O[5])(CNS)(H)2	C(CC[5]HH)(NC[6a])(SC)	H(CC[5]CH)	109.1935	0.005	2	109.1935	0.000	2	109.3882	0.024	6	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(NC3)(COO)(H)2	C(CHHN)(OCu)2	H(CCHN)	C(NC3)(COO)(H)2	C(CHHN)(OCu)2	H(CCHN)	107.4870	1.426	11	107.4870	2.033	11	109.1337	0.972	74	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(NC3)(COO)(H)2	C(CHHN)(OFe)2	H(CCHN)	C(NC3)(COO)(H)2	C(CHHN)(OFe)2	H(CCHN)	107.7650	0.096	2	107.7650	0.009	2	109.1337	0.972	74	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(NCCH)(COO)(H)2	C(CHHN)(OCu)2	H(CCHN)	C(NCCH)(COO)(H)2	C(CHHN)(OCu)2	H(CCHN)	109.0673	0.086	4	109.0673	0.007	4	109.1337	0.972	74	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(NCHH)(COO)(H)2	C(CHHN)(OZn)(OH)	H(CCHN)	C(NCHH)(COO)(H)2	C(CHHN)(OZn)(OH)	H(CCHN)	108.9455	0.030	2	108.9455	0.001	2	109.1337	0.972	74	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(NCoCC)(COO)(H)2	C(CHHN)(OCo)(OC)	H(CCHN)	C(NCoCC)(COO)(H)2	C(CHHN)(OCo)(OC)	H(CCHN)	109.3535	0.067	2	109.3535	0.005	2	109.1337	0.972	74	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(NCoCC)(COO)(H)2	C(CHHN)(OCo)(OH)	H(CCHN)	C(NCoCC)(COO)(H)2	C(CHHN)(OCo)(OH)	H(CCHN)	108.9170	0.007	2	108.9170	0.000	2	109.1337	0.972	74	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(NCoCC)(COO)(H)2	C(CHHN)(OCo)(OZn)	H(CCHN)	C(NCoCC)(COO)(H)2	C(CHHN)(OCo)(OZn)	H(CCHN)	109.2530	0.057	3	109.2530	0.003	3	109.1337	0.972	74	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(NCoCC)(COO)(H)2	C(CHHN)(OCo)2	H(CCHN)	C(NCoCC)(COO)(H)2	C(CHHN)(OCo)2	H(CCHN)	109.0415	0.030	2	109.0415	0.001	2	109.1337	0.972	74	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(NCoHH)(COO)(H)2	C(CHHN)(OCo)2	H(CCHN)	C(NCoHH)(COO)(H)2	C(CHHN)(OCo)2	H(CCHN)	109.9060	0.010	2	109.9060	0.000	2	109.1337	0.972	74	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(NCuCH)(COO)(H)2	C(CHHN)(OCu)2	H(CCHN)	C(NCuCH)(COO)(H)2	C(CHHN)(OCu)2	H(CCHN)	109.6433	0.229	3	109.6433	0.052	3	109.1337	0.972	74	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(NFeCC)(COO)(H)2	C(CHHN)(OFe)(OC)	H(CCHN)	C(NFeCC)(COO)(H)2	C(CHHN)(OFe)(OC)	H(CCHN)	110.2860	0.004	2	110.2860	0.000	2	109.1337	0.972	74	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(NFeCC)(COO)(H)2	C(CHHN)(OFe)2	H(CCHN)	C(NFeCC)(COO)(H)2	C(CHHN)(OFe)2	H(CCHN)	109.8616	0.110	5	109.8616	0.012	5	109.1337	0.972	74	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(NH3)(COO)(H)2	C(CHHN)(OMo)2	H(CCHN)	C(NH3)(COO)(H)2	C(CHHN)(OMo)2	H(CCHN)	109.8720	0.020	2	109.8720	0.000	2	109.1337	0.972	74	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(NIrHH)(COO)(H)2	C(CHHN)(OIr)2	H(CCHN)	C(NIrHH)(COO)(H)2	C(CHHN)(OIr)2	H(CCHN)	109.7268	0.147	14	109.7268	0.022	14	109.1337	0.972	74	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(NMnCC)(COO)(H)2	C(CHHN)(OMn)(OH)	H(CCHN)	C(NMnCC)(COO)(H)2	C(CHHN)(OMn)(OH)	H(CCHN)	109.9010	0.016	2	109.9010	0.000	2	109.1337	0.972	74	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(NMnCC)(COO)(H)2	C(CHHN)(OMn)2	H(CCHN)	C(NMnCC)(COO)(H)2	C(CHHN)(OMn)2	H(CCHN)	109.4610	0.004	2	109.4610	0.000	2	109.1337	0.972	74	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(NMoCC)(COO)(H)2	C(CHHN)(OCo)(OMo)	H(CCHN)	C(NMoCC)(COO)(H)2	C(CHHN)(OCo)(OMo)	H(CCHN)	109.0705	0.126	4	109.0705	0.016	4	109.1337	0.972	74	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(NNiCC)(COO)(H)2	C(CHHN)(ONi)(OC)	H(CCHN)	C(NNiCC)(COO)(H)2	C(CHHN)(ONi)(OC)	H(CCHN)	109.4730	0.033	2	109.4730	0.001	2	109.1337	0.972	74	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(NNiCC)(COO)(H)2	C(CHHN)(ONi)(OH)	H(CCHN)	C(NNiCC)(COO)(H)2	C(CHHN)(ONi)(OH)	H(CCHN)	109.6170	0.014	2	109.6170	0.000	2	109.1337	0.972	74	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(NZnCC)(COO)(H)2	C(CHHN)(OFe)(OZn)	H(CCHN)	C(NZnCC)(COO)(H)2	C(CHHN)(OFe)(OZn)	H(CCHN)	108.7330	0.086	4	108.7330	0.007	4	109.1337	0.972	74	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	N-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(NZnCC)(COO)(H)2	C(CHHN)(OZn)2	H(CCHN)	C(NZnCC)(COO)(H)2	C(CHHN)(OZn)2	H(CCHN)	109.4010	0.018	2	109.4010	0.000	2	109.1337	0.972	74	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	N[5]-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(N[5]C[5]2C)(COO)(H)2	C(CN[5]HH)(OCu)2	H(CN[5]CH)	C(N[5]C[5]2C)(COO)(H)2	C(CN[5]HH)(OCu)2	H(CN[5]CH)	108.2747	0.098	4	108.2747	0.010	4	108.2747	0.010	4	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	N[6]-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(N[6]C[6]2C)(COO)(H)2	C(CN[6]HH)(OCu)2	H(CN[6]CH)	C(N[6]C[6]2C)(COO)(H)2	C(CN[6]HH)(OCu)2	H(CN[6]CH)	108.4595	0.194	2	108.4595	0.038	2	108.4595	0.038	2	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	Si-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(SiC3)(COO)(H)2	C(CSiHH)(OCu)2	H(CSiCH)	C(SiC3)(COO)(H)2	C(CSiHH)(OCu)2	H(CSiCH)	108.8975	0.292	15	108.8975	0.085	15	108.3564	0.433	27	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:2:	4:	Si-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:	C(SiC3)(COO)(H)2	C(CSiHH)(OSm)2	H(CSiCH)	C(SiC3)(COO)(H)2	C(CSiHH)(OSm)2	H(CSiCH)	107.6800	0.126	12	107.6800	0.016	12	108.3564	0.433	27	108.7516	0.914	354	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:2:4:	4:	C[5]-4:C-3:H-1:H-1:	C-4:N-2:C-4:	C-4:	C(C[5]N[5]O[5]C)(CCN)(H)2	C(CC[5]HH)(NC[6a])(CH3)	H(CC[5]CH)	C(C[5]N[5]O[5]C)(CCN)(H)2	C(CC[5]HH)(NC[6a])(CH3)	H(CC[5]CH)	108.4895	0.026	2	108.4895	0.001	2	108.4895	0.001	2	108.4895	0.001	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	B-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(BC[6a]2O)(CCH)(H)2	C(CBHH)(CCC)(H)	H(CBCH)	C(BC[6a]2O)(CCH)(H)2	C(CBHH)(CCC)(H)	H(CBCH)	109.2725	0.006	2	109.2725	0.000	2	108.5376	0.530	19	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	B-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(BC[6a]3)(CCH)(H)2	C(CBHH)(CCH)(H)	H(CBCH)	C(BC[6a]3)(CCH)(H)2	C(CBHH)(CCH)(H)	H(CBCH)	109.1510	0.011	2	109.1510	0.000	2	108.5376	0.530	19	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	B-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(BN[5]2C)(CCH)(H)2	C(CBHH)(CHH)(H)	H(CBCH)	C(BN[5]2C)(CCH)(H)2	C(CBHH)(CHH)(H)	H(CBCH)	107.8247	0.292	6	107.8247	0.085	6	108.5376	0.530	19	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	B-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(BN[5]CC)(CCH)(H)2	C(CBHH)(CHH)(H)	H(CBCH)	C(BN[5]CC)(CCH)(H)2	C(CBHH)(CHH)(H)	H(CBCH)	108.7132	0.703	9	108.7132	0.495	9	108.5376	0.530	19	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	B[5,5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(B[5,5]N[5,5]O[5]2)(CCH)(H)2	C(CB[5,5]HH)(CHH)(H)	H(CB[5,5]CH)	C(B[5,5]N[5,5]O[5]2)(CCH)(H)2	C(CB[5,5]HH)(CHH)(H)	H(CB[5,5]CH)	109.2240	0.006	2	109.2240	0.000	2	109.2240	0.000	2	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:Br-1:H-1:	C-4:C-3:H-1:	C-4:	C(CBrCH)(CCH)(Br)(H)	C(CBrCH)(CCC)(H)	H(CBrCC)	C(CBrCH)(CCH)(Br)(H)	C(CBrCH)(CCC)(H)	H(CBrCC)	109.5630	0.000	1	109.5630	0.000	1	108.9940	0.373	4	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:Br-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6]HN)(CCH)(Br)(H)	C(CBrCH)(CCH)(H)	H(CBrCC)	C(CC[6]HN)(CCH)(Br)(H)	C(CBrCH)(CCH)(H)	H(CBrCC)	108.9585	0.739	2	108.9585	0.546	2	108.9940	0.373	4	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:Br-1:H-1:	C-4:C-3:H-1:	C-4:	C(CH3)(CCH)(Br)(H)	C(CBrCH)(CCC)(H)	H(CBrCC)	C(CH3)(CCH)(Br)(H)	C(CBrCH)(CCC)(H)	H(CBrCC)	108.4960	0.000	1	108.4960	0.000	1	108.9940	0.373	4	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:Br-1:H-1:	C-4:C-3:O-1:	C-4:	C(CC[6a]BrH)(CCO)(Br)(H)	C(CBrCH)(COO)(O)	H(CBrCC)	C(CC[6a]BrH)(CCO)(Br)(H)	C(CBrCH)(COO)(O)	H(CBrCC)	110.0380	0.000	1	110.0380	0.000	1	110.0380	0.000	1	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:Br-1:H-1:	C-4:N-3:O-1:	C-4:	C(CN[6]HH)(CNO)(Br)(H)	C(CBrCH)(NHH)(O)	H(CBrCC)	C(CN[6]HH)(CNO)(Br)(H)	C(CBrCH)(NHH)(O)	H(CBrCC)	109.0310	0.000	1	109.0310	0.000	1	109.0310	0.000	1	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCHN)(CCH)(Cl)(H)	C(CClCH)(CCH)(H)	H(CClCC)	C(CCHN)(CCH)(Cl)(H)	C(CClCH)(CCH)(H)	H(CClCC)	106.7130	0.000	1	106.7130	0.000	1	108.0047	1.267	3	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCHO)(CCH)(Cl)(H)	C(CClCH)(CCH)(H)	H(CClCC)	C(CCHO)(CCH)(Cl)(H)	C(CClCH)(CCH)(H)	H(CClCC)	108.7760	0.000	1	108.7760	0.000	1	108.0047	1.267	3	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HN)(CCH)(Cl)(H)	C(CClCH)(CCH)(H)	H(CClCC)	C(CC[6a]HN)(CCH)(Cl)(H)	C(CClCH)(CCH)(H)	H(CClCC)	108.5250	0.000	1	108.5250	0.000	1	108.0047	1.267	3	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:C-3:O-1:	C-4:	C(CC[6a]ClH)(CCO)(Cl)(H)	C(CClCH)(COO)(O)	H(CClCC)	C(CC[6a]ClH)(CCO)(Cl)(H)	C(CClCH)(COO)(O)	H(CClCC)	109.1680	0.000	1	109.1680	0.000	1	109.1680	0.000	1	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(Cl)(H)	C(CClCH)(NCC)(O)	H(CClCC)	C(CCHH)(CNO)(Cl)(H)	C(CClCH)(NCC)(O)	H(CClCC)	109.3460	0.000	1	109.3460	0.000	1	109.0080	2.968	4	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(Cl)(H)	C(CClCH)(NCH)(O)	H(CClCC)	C(CCHH)(CNO)(Cl)(H)	C(CClCH)(NCH)(O)	H(CClCC)	106.5740	0.000	1	106.5740	0.000	1	109.0080	2.968	4	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]BrH)(CNO)(Cl)(H)	C(CClCH)(NCC)(O)	H(CClCC)	C(CC[6a]BrH)(CNO)(Cl)(H)	C(CClCH)(NCC)(O)	H(CClCC)	110.6340	0.000	1	110.6340	0.000	1	109.0080	2.968	4	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(Cl)(H)	C(CClCH)(NCH)(O)	H(CClCC)	C(CH3)(CNO)(Cl)(H)	C(CClCH)(NCH)(O)	H(CClCC)	109.4780	0.000	1	109.4780	0.000	1	109.0080	2.968	4	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:F-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(F)(H)	C(CCFH)(CCH)(H)	H(CCCF)	C(CCHH)(CCH)(F)(H)	C(CCFH)(CCH)(H)	H(CCCF)	108.8020	0.030	2	108.8020	0.001	2	108.8633	0.130	6	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:F-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HN)(CCH)(F)(H)	C(CCFH)(CCH)(H)	H(CCCF)	C(CC[6a]HN)(CCH)(F)(H)	C(CCFH)(CCH)(H)	H(CCCF)	108.2190	0.000	1	108.2190	0.000	1	108.8633	0.130	6	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:F-1:H-1:	C-4:C-3:H-1:	C-4:	C(CHHO)(CCH)(F)(H)	C(CCFH)(CCH)(H)	H(CCCF)	C(CHHO)(CCH)(F)(H)	C(CCFH)(CCH)(H)	H(CCCF)	109.1655	0.139	2	109.1655	0.019	2	108.8633	0.130	6	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:F-1:H-1:	C-4:C-3:H-1:	C-4:	C(CHHO)(CCH)(F)(H)	C(CCFH)(CHH)(H)	H(CCCF)	C(CHHO)(CCH)(F)(H)	C(CCFH)(CHH)(H)	H(CCCF)	109.0260	0.000	1	109.0260	0.000	1	108.8633	0.130	6	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:F-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(F)(H)	C(CCFH)(NCH)(O)	H(CCCF)	C(CCHH)(CNO)(F)(H)	C(CCFH)(NCH)(O)	H(CCCF)	108.9480	0.297	4	108.9480	0.088	4	109.0309	0.660	13	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:F-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(F)(H)	C(CCFH)(NHH)(O)	H(CCCF)	C(CCHH)(CNO)(F)(H)	C(CCFH)(NHH)(O)	H(CCCF)	108.2310	0.404	2	108.2310	0.164	2	109.0309	0.660	13	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:F-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]CO)(CNO)(F)(H)	C(CCFH)(NCH)(O)	H(CCCF)	C(CC[6a]CO)(CNO)(F)(H)	C(CCFH)(NCH)(O)	H(CCCF)	108.3150	0.642	2	108.3150	0.412	2	109.0309	0.660	13	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:F-1:H-1:	C-4:N-3:O-1:	C-4:	C(CF3)(CNO)(F)(H)	C(CCFH)(NCC)(O)	H(CCCF)	C(CF3)(CNO)(F)(H)	C(CCFH)(NCC)(O)	H(CCCF)	110.2773	0.046	3	110.2773	0.002	3	109.0309	0.660	13	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:F-1:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(F)(H)	C(CCFH)(NCH)(O)	H(CCCF)	C(CH3)(CNO)(F)(H)	C(CCFH)(NCH)(O)	H(CCCF)	108.8430	0.129	2	108.8430	0.017	2	109.0309	0.660	13	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:Br-1:	C-4:	C(CCHH)(CBrC)(H)2	C(CCHH)(CCH)(Br)	H(CCCH)	C(CCHH)(CBrC)(H)2	C(CCHH)(CCH)(Br)	H(CCCH)	104.6770	2.602	2	104.6770	6.771	2	107.7415	7.010	6	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:Br-1:	C-4:	C(CC[5]HH)(CBrC)(H)2	C(CCHH)(CCH)(Br)	H(CCCH)	C(CC[5]HH)(CBrC)(H)2	C(CCHH)(CCH)(Br)	H(CCCH)	109.1115	0.040	2	109.1115	0.002	2	107.7415	7.010	6	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:Br-1:	C-4:	C(CN[5]HH)(CBrC)(H)2	C(CCHH)(CHH)(Br)	H(CCCH)	C(CN[5]HH)(CBrC)(H)2	C(CCHH)(CHH)(Br)	H(CCCH)	109.4360	0.016	2	109.4360	0.000	2	107.7415	7.010	6	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-1:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(C)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(C)	H(CCCH)	109.2005	0.016	2	109.2005	0.000	2	109.2005	0.000	2	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:Cl-1:	C-4:	C(CCCH)(CClC)(H)2	C(CCHH)(CHI)(Cl)	H(CCCH)	C(CCCH)(CClC)(H)2	C(CCHH)(CHI)(Cl)	H(CCCH)	108.4665	0.090	2	108.4665	0.008	2	110.4015	16.303	4	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:Cl-1:	C-4:	C(CCHH)(CClC)(H)2	C(CCHH)(CCI)(Cl)	H(CCCH)	C(CCHH)(CClC)(H)2	C(CCHH)(CCI)(Cl)	H(CCCH)	112.3365	5.824	2	112.3365	33.924	2	110.4015	16.303	4	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:F-1:	C-4:	C(CCHH)(CCF)(H)2	C(CCHH)(CSeC)(F)	H(CCCH)	C(CCHH)(CCF)(H)2	C(CCHH)(CSeC)(F)	H(CCCH)	109.3173	0.533	4	109.3173	0.285	4	109.2027	0.170	8	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:F-1:	C-4:	C(CC[6a]HN)(CCF)(H)2	C(CCHH)(CHH)(F)	H(CCCH)	C(CC[6a]HN)(CCF)(H)2	C(CCHH)(CHH)(F)	H(CCCH)	108.8500	0.030	2	108.8500	0.001	2	109.2027	0.170	8	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:F-1:	C-4:	C(CHHP)(CCF)(H)2	C(CCHH)(CFF)(F)	H(CCCH)	C(CHHP)(CCF)(H)2	C(CCHH)(CFF)(F)	H(CCCH)	109.3265	0.030	2	109.3265	0.001	2	109.2027	0.170	8	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CB[5]CH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CB[5]CH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	110.0285	2.485	2	110.0285	6.178	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CBrCH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CBrCH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.7079	0.223	8	108.7079	0.050	8	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC3)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	C(CC3)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	108.9867	0.228	23	108.9867	0.052	23	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC3)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CC3)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.5871	0.404	30	108.5871	0.164	30	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC3)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC3)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.5294	1.673	21	109.5294	2.799	21	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC3)(CCH)(H)2	C(CCHH)(COsC)(H)	H(CCCH)	C(CC3)(CCH)(H)2	C(CCHH)(COsC)(H)	H(CCCH)	108.3498	0.085	4	108.3498	0.007	4	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCCH)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	C(CCCH)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	108.9323	0.306	15	108.9323	0.094	15	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCCH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CCCH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.9176	0.454	18	108.9176	0.206	18	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCCH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CCCH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.0528	1.220	26	109.0528	1.489	26	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCCN)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CCCN)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.8935	0.101	13	108.8935	0.010	13	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCCO)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	C(CCCO)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	108.7165	0.024	4	108.7165	0.001	4	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCCO)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CCCO)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	107.4515	0.019	2	107.4515	0.000	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCCO)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CCCO)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.2617	0.345	10	108.2617	0.119	10	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCFF)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CCFF)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.9265	0.042	2	108.9265	0.002	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CCHH)(CAlH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CCHH)(CAlH)(H)	H(CCCH)	107.3225	0.029	2	107.3225	0.001	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CCHH)(CBH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CCHH)(CBH)(H)	H(CCCH)	108.8325	0.862	4	108.8325	0.742	4	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CCHH)(CBrC)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CCHH)(CBrC)(H)	H(CCCH)	109.2750	4.196	2	109.2750	17.606	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	109.1889	0.745	254	109.1889	0.555	254	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CCHH)(CCF)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CCHH)(CCF)(H)	H(CCCH)	108.9673	0.698	7	108.9673	0.488	7	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.8095	1.087	369	108.8095	1.183	369	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CCHH)(CCN)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CCHH)(CCN)(H)	H(CCCH)	109.0025	0.454	4	109.0025	0.206	4	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CCHH)(CCO)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CCHH)(CCO)(H)	H(CCCH)	109.2600	0.205	4	109.2600	0.042	4	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CCHH)(CCS)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CCHH)(CCS)(H)	H(CCCH)	108.6735	0.594	8	108.6735	0.353	8	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CCHH)(CClC)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CCHH)(CClC)(H)	H(CCCH)	109.2122	0.211	4	109.2122	0.045	4	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.9400	0.906	63	108.9400	0.820	63	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CCHH)(CHN)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CCHH)(CHN)(H)	H(CCCH)	109.3595	1.750	8	109.3595	3.063	8	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CCHH)(CIrC)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CCHH)(CIrC)(H)	H(CCCH)	108.3745	0.026	2	108.3745	0.001	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CCHH)(CRuC)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CCHH)(CRuC)(H)	H(CCCH)	109.2150	0.004	2	109.2150	0.000	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CCHH)(CRuH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CCHH)(CRuH)(H)	H(CCCH)	108.1655	0.022	2	108.1655	0.000	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCHN)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CCHN)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.7886	0.412	14	108.7886	0.170	14	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCHN)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CCHN)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.7867	0.239	7	108.7867	0.057	7	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCHO)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	C(CCHO)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	109.1193	0.933	22	109.1193	0.871	22	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCHO)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CCHO)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.8125	0.821	64	108.8125	0.675	64	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCHO)(CCH)(H)2	C(CCHH)(CCS)(H)	H(CCCH)	C(CCHO)(CCH)(H)2	C(CCHH)(CCS)(H)	H(CCCH)	108.4820	0.578	14	108.4820	0.334	14	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCHO)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CCHO)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.7675	0.796	4	108.7675	0.634	4	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCHS)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CCHS)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.4553	0.155	4	108.4553	0.024	4	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[3,5]HH)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	C(CC[3,5]HH)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	109.1863	0.106	8	109.1863	0.011	8	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[3]CC)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	C(CC[3]CC)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	108.7732	0.163	6	108.7732	0.027	6	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[3]HH)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	C(CC[3]HH)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	109.3379	0.341	73	109.3379	0.116	73	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[3]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CC[3]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	109.0888	0.193	4	109.0888	0.037	4	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[3]HH)(CCH)(H)2	C(CCHH)(CCO)(H)	H(CCCH)	C(CC[3]HH)(CCH)(H)2	C(CCHH)(CCO)(H)	H(CCCH)	108.7420	0.173	2	108.7420	0.030	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[3]HH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[3]HH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.0332	0.124	5	109.0332	0.015	5	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[3]HN)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[3]HN)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.2670	1.512	2	109.2670	2.286	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[3x6]HN)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[3x6]HN)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.0640	0.093	4	109.0640	0.009	4	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[4,5,5,6]HH)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	C(CC[4,5,5,6]HH)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	106.3455	0.582	2	106.3455	0.339	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[4]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CC[4]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.8970	0.009	3	108.8970	0.000	3	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[4]HH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[4]HH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.4680	0.000	1	109.4680	0.000	1	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5,6,6]HH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[5,6,6]HH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.3520	0.021	4	109.3520	0.000	4	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5,6]HH)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	C(CC[5,6]HH)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	109.0965	0.015	2	109.0965	0.000	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5,6]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CC[5,6]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.1977	0.157	4	108.1977	0.025	4	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5,6]HH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[5,6]HH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.0903	0.187	3	109.0903	0.035	3	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5,6]HO)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CC[5,6]HO)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.5930	0.074	2	108.5930	0.005	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5]BrH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CC[5]BrH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	109.2474	0.170	8	109.2474	0.029	8	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5]CC)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CC[5]CC)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.7954	0.377	10	108.7954	0.142	10	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5]CC)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[5]CC)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.4525	0.021	2	109.4525	0.000	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5]CH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CC[5]CH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.8690	2.471	4	108.8690	6.107	4	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5]CH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[5]CH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.8849	0.238	9	108.8849	0.057	9	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5]CH)(CCH)(H)2	C(CCHH)(COO)(H)	H(CCCH)	C(CC[5]CH)(CCH)(H)2	C(CCHH)(COO)(H)	H(CCCH)	108.5630	0.023	2	108.5630	0.001	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5]HH)(CCH)(H)2	C(CCHH)(CBrC)(H)	H(CCCH)	C(CC[5]HH)(CCH)(H)2	C(CCHH)(CBrC)(H)	H(CCCH)	108.9545	0.035	2	108.9545	0.001	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5]HH)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	C(CC[5]HH)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	108.9165	0.902	17	108.9165	0.814	17	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CC[5]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.6048	1.099	12	108.6048	1.208	12	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5]HH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[5]HH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.1285	1.206	12	109.1285	1.454	12	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5]HO)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[5]HO)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.1704	0.395	5	109.1704	0.156	5	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5a]CH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[5a]CH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.3215	0.029	2	108.3215	0.001	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5a]CO)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[5a]CO)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.9570	0.007	2	108.9570	0.000	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5a]HH)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	C(CC[5a]HH)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	109.7825	0.049	2	109.7825	0.002	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5a]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CC[5a]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.3820	0.027	2	108.3820	0.001	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5a]HH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[5a]HH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.1170	0.027	2	109.1170	0.001	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5a]HO)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CC[5a]HO)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.6330	0.000	1	108.6330	0.000	1	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6,6]HO)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CC[6,6]HO)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	109.1826	1.152	10	109.1826	1.328	10	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6]2O)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[6]2O)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.9045	0.095	4	108.9045	0.009	4	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6]HH)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	C(CC[6]HH)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	109.0597	0.829	92	109.0597	0.688	92	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CC[6]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	109.4239	2.066	20	109.4239	4.269	20	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6]HH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[6]HH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.9914	0.692	18	108.9914	0.478	18	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6]HN)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	C(CC[6]HN)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	109.2320	0.024	2	109.2320	0.001	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6]HO)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[6]HO)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.2103	0.603	4	108.2103	0.363	4	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6]N[5]H)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[6]N[5]H)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.0657	0.108	6	109.0657	0.012	6	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]2C)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	C(CC[6a]2C)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	108.9580	0.023	2	108.9580	0.001	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]2C)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[6a]2C)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.4737	0.252	4	108.4737	0.063	4	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]2H)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[6a]2H)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.0395	0.180	4	109.0395	0.032	4	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]2O)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[6a]2O)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.2470	0.033	2	109.2470	0.001	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]3)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CC[6a]3)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	107.4780	0.000	1	107.4780	0.000	1	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]CC)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[6a]CC)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.5961	0.490	11	108.5961	0.240	11	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]CH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CC[6a]CH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.8163	0.502	7	108.8163	0.252	7	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]CH)(CCH)(H)2	C(CCHH)(CCN)(H)	H(CCCH)	C(CC[6a]CH)(CCH)(H)2	C(CCHH)(CCN)(H)	H(CCCH)	108.1225	0.011	2	108.1225	0.000	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]CH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[6a]CH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.3902	0.025	4	109.3902	0.001	4	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]CN)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CC[6a]CN)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.4020	1.435	2	108.4020	2.060	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]CN)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[6a]CN)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.7500	0.048	2	108.7500	0.002	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]CO)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CC[6a]CO)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.7782	0.047	4	108.7782	0.002	4	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]CO)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[6a]CO)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.9082	0.167	9	108.9082	0.028	9	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]CO)(CCH)(H)2	C(CCHH)(CSiC)(H)	H(CCCH)	C(CC[6a]CO)(CCH)(H)2	C(CCHH)(CSiC)(H)	H(CCCH)	109.2873	0.117	3	109.2873	0.014	3	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]CS)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[6a]CS)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.7863	0.593	3	108.7863	0.351	3	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]C[5]C)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[6a]C[5]C)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.1503	1.065	6	108.1503	1.134	6	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]C[6]C)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[6a]C[6]C)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.9590	0.771	8	108.9590	0.594	8	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]C[6]H)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[6a]C[6]H)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.1910	0.033	2	109.1910	0.001	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CC[6a]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.8740	0.006	2	108.8740	0.000	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HH)(CCH)(H)2	C(CCHH)(CCI)(H)	H(CCCH)	C(CC[6a]HH)(CCH)(H)2	C(CCHH)(CCI)(H)	H(CCCH)	109.2930	0.013	2	109.2930	0.000	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HH)(CCH)(H)2	C(CCHH)(CCP)(H)	H(CCCH)	C(CC[6a]HH)(CCH)(H)2	C(CCHH)(CCP)(H)	H(CCCH)	109.4400	0.000	1	109.4400	0.000	1	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HN)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	C(CC[6a]HN)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	107.8715	0.009	2	107.8715	0.000	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HN)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CC[6a]HN)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.9945	0.036	2	108.9945	0.001	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HN)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[6a]HN)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.0108	0.130	6	109.0108	0.017	6	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HO)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	C(CC[6a]HO)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	109.0538	0.403	6	109.0538	0.163	6	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HO)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CC[6a]HO)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	109.2460	1.356	14	109.2460	1.838	14	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HO)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CC[6a]HO)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.9396	0.199	11	108.9396	0.040	11	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCo2C)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CCo2C)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.8170	0.054	2	108.8170	0.003	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CCoCC)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CCoCC)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.4180	0.011	2	109.4180	0.000	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CF3)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CF3)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.9220	0.081	2	108.9220	0.006	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CGaCH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CGaCH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	107.2800	6.774	2	107.2800	45.888	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CH3)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	C(CH3)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	109.1778	0.070	4	109.1778	0.005	4	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CH3)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CH3)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	109.1808	0.725	27	109.1808	0.525	27	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CH3)(CCH)(H)2	C(CCHH)(CCI)(H)	H(CCCH)	C(CH3)(CCH)(H)2	C(CCHH)(CCI)(H)	H(CCCH)	108.6795	0.059	2	108.6795	0.003	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CH3)(CCH)(H)2	C(CCHH)(CCN)(H)	H(CCCH)	C(CH3)(CCH)(H)2	C(CCHH)(CCN)(H)	H(CCCH)	108.8282	0.228	4	108.8282	0.052	4	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CH3)(CCH)(H)2	C(CCHH)(CCP)(H)	H(CCCH)	C(CH3)(CCH)(H)2	C(CCHH)(CCP)(H)	H(CCCH)	109.1025	0.062	2	109.1025	0.004	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CH3)(CCH)(H)2	C(CCHH)(CFeC)(H)	H(CCCH)	C(CH3)(CCH)(H)2	C(CCHH)(CFeC)(H)	H(CCCH)	109.0140	0.016	2	109.0140	0.000	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CH3)(CCH)(H)2	C(CCHH)(CNS)(H)	H(CCCH)	C(CH3)(CCH)(H)2	C(CCHH)(CNS)(H)	H(CCCH)	109.3837	0.150	3	109.3837	0.022	3	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CH3)(CCH)(H)2	C(CCHH)(CSnC)(H)	H(CCCH)	C(CH3)(CCH)(H)2	C(CCHH)(CSnC)(H)	H(CCCH)	108.5045	0.579	4	108.5045	0.335	4	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CHHN)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CHHN)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.8210	0.734	20	108.8210	0.538	20	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CHHN)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CHHN)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.1245	0.359	30	109.1245	0.129	30	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CHHO)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	C(CHHO)(CCH)(H)2	C(CCHH)(CCC)(H)	H(CCCH)	109.4720	0.025	2	109.4720	0.001	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CHHO)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CHHO)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	109.0851	1.153	47	109.0851	1.329	47	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CHHO)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CHHO)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.1800	1.129	16	109.1800	1.274	16	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CHHO)(CCH)(H)2	C(CCHH)(CHO)(H)	H(CCCH)	C(CHHO)(CCH)(H)2	C(CCHH)(CHO)(H)	H(CCCH)	107.1687	0.809	6	107.1687	0.655	6	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CHHP)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CHHP)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.6700	0.000	1	108.6700	0.000	1	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CHHP)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CHHP)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.2325	0.046	4	109.2325	0.002	4	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CHHS)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CHHS)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	109.0760	0.185	3	109.0760	0.034	3	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CHSS)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CHSS)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.0580	0.018	2	108.0580	0.000	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CInHH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CInHH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	102.7459	10.297	2	102.7459	106.029	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CMoCH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CMoCH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.8735	2.024	2	108.8735	4.098	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CN[4]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CN[4]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.8538	0.032	4	108.8538	0.001	4	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CN[5]HH)(CCH)(H)2	C(CCHH)(CBrC)(H)	H(CCCH)	C(CN[5]HH)(CCH)(H)2	C(CCHH)(CBrC)(H)	H(CCCH)	109.6020	0.016	2	109.6020	0.000	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CN[5]HH)(CCH)(H)2	C(CCHH)(CCI)(H)	H(CCCH)	C(CN[5]HH)(CCH)(H)2	C(CCHH)(CCI)(H)	H(CCCH)	110.1160	0.018	2	110.1160	0.000	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CN[5]HH)(CCH)(H)2	C(CCHH)(CClC)(H)	H(CCCH)	C(CN[5]HH)(CCH)(H)2	C(CCHH)(CClC)(H)	H(CCCH)	109.6765	0.018	2	109.6765	0.000	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CN[5]HH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CN[5]HH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.9171	0.292	7	108.9171	0.085	7	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CN[6]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CN[6]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	110.8030	0.008	2	110.8030	0.000	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CN[6]HH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CN[6]HH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.5730	0.000	1	109.5730	0.000	1	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(COOU)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(COOU)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	110.2115	2.271	4	110.2115	5.158	4	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CPtCH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CPtCH)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	107.1615	0.042	2	107.1615	0.002	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CPtHH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CPtHH)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	108.7075	0.045	2	108.7075	0.002	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CSiCO)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	C(CSiCO)(CCH)(H)2	C(CCHH)(CCH)(H)	H(CCCH)	108.9425	0.009	2	108.9425	0.000	2	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(CSnHN)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	C(CSnHN)(CCH)(H)2	C(CCHH)(CHH)(H)	H(CCCH)	109.4807	0.009	3	109.4807	0.000	3	108.9599	0.955	1763	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:I-1:	C-4:	C(CC[6a]CH)(CCI)(H)2	C(CCHH)(CHH)(I)	H(CCCH)	C(CC[6a]CH)(CCI)(H)2	C(CCHH)(CHH)(I)	H(CCCH)	108.3180	0.059	2	108.3180	0.004	2	108.5780	0.205	3	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:I-1:	C-4:	C(CClCH)(CCI)(H)2	C(CCHH)(CHH)(I)	H(CCCH)	C(CClCH)(CCI)(H)2	C(CCHH)(CHH)(I)	H(CCCH)	109.0980	0.000	1	109.0980	0.000	1	108.5780	0.205	3	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CC3)(CCO)(H)2	C(CCHH)(CBrC)(O)	H(CCCH)	C(CC3)(CCO)(H)2	C(CCHH)(CBrC)(O)	H(CCCH)	108.8045	0.011	2	108.8045	0.000	2	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCCH)(CCO)(H)2	C(CCHH)(CCH)(O)	H(CCCH)	C(CCCH)(CCO)(H)2	C(CCHH)(CCH)(O)	H(CCCH)	108.8065	0.164	4	108.8065	0.027	4	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CCHH)(CCC)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CCHH)(CCC)(O)	H(CCCH)	109.0334	0.097	9	109.0334	0.009	9	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CCHH)(CCH)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CCHH)(CCH)(O)	H(CCCH)	108.7619	0.784	22	108.7619	0.615	22	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CCHH)(CCN)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CCHH)(CCN)(O)	H(CCCH)	109.2411	0.186	11	109.2411	0.035	11	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CCHH)(COO)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CCHH)(COO)(O)	H(CCCH)	108.5731	0.231	8	108.5731	0.053	8	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCHN)(CCO)(H)2	C(CCHH)(CCH)(O)	H(CCCH)	C(CCHN)(CCO)(H)2	C(CCHH)(CCH)(O)	H(CCCH)	109.0210	0.052	2	109.0210	0.003	2	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCHN)(CCO)(H)2	C(CCHH)(CNO)(O)	H(CCCH)	C(CCHN)(CCO)(H)2	C(CCHH)(CNO)(O)	H(CCCH)	109.1240	0.037	2	109.1240	0.001	2	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CCHN)(CCO)(H)2	C(CCHH)(COO)(O)	H(CCCH)	C(CCHN)(CCO)(H)2	C(CCHH)(COO)(O)	H(CCCH)	108.9630	0.030	2	108.9630	0.001	2	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CC[5,5,6]CH)(CCO)(H)2	C(CCHH)(CCC)(O)	H(CCCH)	C(CC[5,5,6]CH)(CCO)(H)2	C(CCHH)(CCC)(O)	H(CCCH)	107.3960	0.642	9	107.3960	0.412	9	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CC[5,5]CH)(CCO)(H)2	C(CCHH)(CCC)(O)	H(CCCH)	C(CC[5,5]CH)(CCO)(H)2	C(CCHH)(CCC)(O)	H(CCCH)	109.9778	0.307	4	109.9778	0.094	4	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CC[5,6]CH)(CCO)(H)2	C(CCHH)(CCC)(O)	H(CCCH)	C(CC[5,6]CH)(CCO)(H)2	C(CCHH)(CCC)(O)	H(CCCH)	109.3555	0.054	2	109.3555	0.003	2	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CC[5]CH)(CCO)(H)2	C(CCHH)(CCC)(O)	H(CCCH)	C(CC[5]CH)(CCO)(H)2	C(CCHH)(CCC)(O)	H(CCCH)	109.1641	0.253	9	109.1641	0.064	9	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CC[5]HH)(CCO)(H)2	C(CCHH)(CCC)(O)	H(CCCH)	C(CC[5]HH)(CCO)(H)2	C(CCHH)(CCC)(O)	H(CCCH)	108.6305	0.796	6	108.6305	0.633	6	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CC[5a]CH)(CCO)(H)2	C(CCHH)(CCH)(O)	H(CCCH)	C(CC[5a]CH)(CCO)(H)2	C(CCHH)(CCH)(O)	H(CCCH)	109.3905	0.043	2	109.3905	0.002	2	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CC[5a]C[6a]H)(CCO)(H)2	C(CCHH)(COO)(O)	H(CCCH)	C(CC[5a]C[6a]H)(CCO)(H)2	C(CCHH)(COO)(O)	H(CCCH)	108.4735	0.016	2	108.4735	0.000	2	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CC[6]CH)(CCO)(H)2	C(CCHH)(CCH)(O)	H(CCCH)	C(CC[6]CH)(CCO)(H)2	C(CCHH)(CCH)(O)	H(CCCH)	108.2420	0.018	2	108.2420	0.000	2	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CC[6a]CH)(CCO)(H)2	C(CCHH)(CCH)(O)	H(CCCH)	C(CC[6a]CH)(CCO)(H)2	C(CCHH)(CCH)(O)	H(CCCH)	109.1405	0.040	2	109.1405	0.002	2	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CC[6a]CH)(CCO)(H)2	C(CCHH)(CCO)(O)	H(CCCH)	C(CC[6a]CH)(CCO)(H)2	C(CCHH)(CCO)(O)	H(CCCH)	106.1570	2.957	2	106.1570	8.745	2	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CC[6a]C[5]H)(CCO)(H)2	C(CCHH)(COO)(O)	H(CCCH)	C(CC[6a]C[5]H)(CCO)(H)2	C(CCHH)(COO)(O)	H(CCCH)	109.0315	0.033	4	109.0315	0.001	4	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CC[6a]C[6]H)(CCO)(H)2	C(CCHH)(CCH)(O)	H(CCCH)	C(CC[6a]C[6]H)(CCO)(H)2	C(CCHH)(CCH)(O)	H(CCCH)	109.0930	0.017	4	109.0930	0.000	4	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CC[6a]C[6]H)(CCO)(H)2	C(CCHH)(CHH)(O)	H(CCCH)	C(CC[6a]C[6]H)(CCO)(H)2	C(CCHH)(CHH)(O)	H(CCCH)	110.1715	6.442	2	110.1715	41.505	2	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CC[6a]HH)(CCO)(H)2	C(CCHH)(CCH)(O)	H(CCCH)	C(CC[6a]HH)(CCO)(H)2	C(CCHH)(CCH)(O)	H(CCCH)	108.5334	1.320	10	108.5334	1.742	10	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CC[6a]HH)(CCO)(H)2	C(CCHH)(CCP)(O)	H(CCCH)	C(CC[6a]HH)(CCO)(H)2	C(CCHH)(CCP)(O)	H(CCCH)	108.5485	0.057	2	108.5485	0.003	2	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CC[6a]HH)(CCO)(H)2	C(CCHH)(CHH)(O)	H(CCCH)	C(CC[6a]HH)(CCO)(H)2	C(CCHH)(CHH)(O)	H(CCCH)	107.9360	4.299	2	107.9360	18.483	2	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CC[6a]HN)(CCO)(H)2	C(CCHH)(CCN)(O)	H(CCCH)	C(CC[6a]HN)(CCO)(H)2	C(CCHH)(CCN)(O)	H(CCCH)	109.7605	0.073	2	109.7605	0.005	2	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CH3)(CCO)(H)2	C(CCHH)(CCC)(O)	H(CCCH)	C(CH3)(CCO)(H)2	C(CCHH)(CCC)(O)	H(CCCH)	108.8015	0.046	2	108.8015	0.002	2	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CH3)(CCO)(H)2	C(CCHH)(CCH)(O)	H(CCCH)	C(CH3)(CCO)(H)2	C(CCHH)(CCH)(O)	H(CCCH)	108.8162	0.271	5	108.8162	0.074	5	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(CHHO)(CCO)(H)2	C(CCHH)(CBrC)(O)	H(CCCH)	C(CHHO)(CCO)(H)2	C(CCHH)(CBrC)(O)	H(CCCH)	108.8533	0.107	4	108.8533	0.012	4	108.7868	1.150	139	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(CCCH)(CHN)(H)2	C(CCHH)(NCO)(H)	H(CCCH)	C(CCCH)(CHN)(H)2	C(CCHH)(NCO)(H)	H(CCCH)	108.5630	0.024	2	108.5630	0.001	2	108.3104	7.630	23	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(CCHH)(CHN)(H)2	C(CCHH)(NCoO)(H)	H(CCCH)	C(CCHH)(CHN)(H)2	C(CCHH)(NCoO)(H)	H(CCCH)	108.9715	0.136	8	108.9715	0.019	8	108.3104	7.630	23	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(CCHH)(CHN)(H)2	C(CCHH)(NCuC)(H)	H(CCCH)	C(CCHH)(CHN)(H)2	C(CCHH)(NCuC)(H)	H(CCCH)	108.8167	0.058	4	108.8167	0.003	4	108.3104	7.630	23	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(CH3)(CHN)(H)2	C(CCHH)(NPtO)(H)	H(CCCH)	C(CH3)(CHN)(H)2	C(CCHH)(NPtO)(H)	H(CCCH)	109.2228	0.589	4	109.2228	0.347	4	108.3104	7.630	23	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(CHHN)(CHN)(H)2	C(CCHH)(NCC)(H)	H(CCCH)	C(CHHN)(CHN)(H)2	C(CCHH)(NCC)(H)	H(CCCH)	110.5960	0.017	2	110.5960	0.000	2	108.3104	7.630	23	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(CHHN)(CHN)(H)2	C(CCHH)(NCuC)(H)	H(CCCH)	C(CHHN)(CHN)(H)2	C(CCHH)(NCuC)(H)	H(CCCH)	100.1532	3.885	2	100.1532	15.090	2	108.3104	7.630	23	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(CHHN)(CHN)(H)2	C(CCHH)(NNiC)(H)	H(CCCH)	C(CHHN)(CHN)(H)2	C(CCHH)(NNiC)(H)	H(CCCH)	108.5860	0.000	1	108.5860	0.000	1	108.3104	7.630	23	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CB[5]CH)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	C(CB[5]CH)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	109.4675	0.402	4	109.4675	0.162	4	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCCH)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	C(CCCH)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	109.3625	0.201	4	109.3625	0.040	4	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCCH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CCCH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	109.1307	0.493	31	109.1307	0.243	31	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCCH)(CNO)(H)2	C(CCHH)(NHN)(O)	H(CCCH)	C(CCCH)(CNO)(H)2	C(CCHH)(NHN)(O)	H(CCCH)	108.1405	2.773	2	108.1405	7.687	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCCS)(CNO)(H)2	C(CCHH)(NCoC)(O)	H(CCCH)	C(CCCS)(CNO)(H)2	C(CCHH)(NCoC)(O)	H(CCCH)	106.6120	0.130	2	106.6120	0.017	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	108.7248	2.047	88	108.7248	4.192	88	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	108.9330	0.774	312	108.9330	0.599	312	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(CCHH)(NCO)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(CCHH)(NCO)(O)	H(CCCH)	109.0869	0.289	7	109.0869	0.084	7	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(CCHH)(NCS)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(CCHH)(NCS)(O)	H(CCCH)	108.7523	0.259	4	108.7523	0.067	4	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	108.9576	1.375	67	108.9576	1.889	67	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(CCHH)(NHN)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(CCHH)(NHN)(O)	H(CCCH)	108.9481	0.292	37	108.9481	0.085	37	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(CCHH)(NHO)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(CCHH)(NHO)(O)	H(CCCH)	109.2468	0.059	6	109.2468	0.003	6	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(CCHH)(NHS)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(CCHH)(NHS)(O)	H(CCCH)	109.1789	0.353	16	109.1789	0.124	16	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(CCHH)(NNS)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(CCHH)(NNS)(O)	H(CCCH)	108.8090	0.934	4	108.8090	0.872	4	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(H)2	C(CCHH)(NSiC)(O)	H(CCCH)	C(CCHH)(CNO)(H)2	C(CCHH)(NSiC)(O)	H(CCCH)	108.9213	0.167	8	108.9213	0.028	8	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCHN)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CCHN)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	109.0260	0.885	22	109.0260	0.784	22	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCHN)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	C(CCHN)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	109.1318	0.749	45	109.1318	0.561	45	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCHN)(CNO)(H)2	C(CCHH)(NHN)(O)	H(CCCH)	C(CCHN)(CNO)(H)2	C(CCHH)(NHN)(O)	H(CCCH)	108.1260	0.086	2	108.1260	0.007	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCHO)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	C(CCHO)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	109.1865	0.025	2	109.1865	0.001	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCHO)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CCHO)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	109.3094	0.478	10	109.3094	0.229	10	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCHO)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	C(CCHO)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	109.4875	0.672	4	109.4875	0.452	4	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCHO)(CNO)(H)2	C(CCHH)(NHO)(O)	H(CCCH)	C(CCHO)(CNO)(H)2	C(CCHH)(NHO)(O)	H(CCCH)	108.9780	0.031	2	108.9780	0.001	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCHP)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	C(CCHP)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	109.0327	0.208	4	109.0327	0.043	4	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCHS)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CCHS)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	109.2555	0.032	2	109.2555	0.001	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[3]HH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CC[3]HH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	108.9005	0.088	2	108.9005	0.008	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[5]CH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CC[5]CH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	109.1590	0.189	11	109.1590	0.036	11	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[5]HH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CC[5]HH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	109.4070	0.060	4	109.4070	0.004	4	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[5]HH)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	C(CC[5]HH)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	108.8674	0.645	29	108.8674	0.416	29	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[5]HN)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CC[5]HN)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	109.3485	0.036	2	109.3485	0.001	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[5a]CH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CC[5a]CH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	109.1835	0.052	2	109.1835	0.003	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[5a]C[6a]H)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CC[5a]C[6a]H)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	108.2205	4.826	2	108.2205	23.290	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[5a]HO)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CC[5a]HO)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	109.0320	0.011	2	109.0320	0.000	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6]CH)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	C(CC[6]CH)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	109.2210	0.006	2	109.2210	0.000	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6]HH)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	C(CC[6]HH)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	109.1208	0.064	4	109.1208	0.004	4	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6]HH)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	C(CC[6]HH)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	109.7240	0.047	2	109.7240	0.002	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6]HO)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	C(CC[6]HO)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	108.5810	0.000	1	108.5810	0.000	1	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6]HP)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	C(CC[6]HP)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	109.8250	0.017	2	109.8250	0.000	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]2H)(CNO)(H)2	C(CCHH)(NCO)(O)	H(CCCH)	C(CC[6a]2H)(CNO)(H)2	C(CCHH)(NCO)(O)	H(CCCH)	109.1915	0.021	2	109.1915	0.000	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]2H)(CNO)(H)2	C(CCHH)(NCS)(O)	H(CCCH)	C(CC[6a]2H)(CNO)(H)2	C(CCHH)(NCS)(O)	H(CCCH)	109.5260	0.025	2	109.5260	0.001	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]2H)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	C(CC[6a]2H)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	108.8570	0.038	2	108.8570	0.001	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]CH)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	C(CC[6a]CH)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	109.2115	0.035	4	109.2115	0.001	4	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]CH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CC[6a]CH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	109.1546	0.335	8	109.1546	0.112	8	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]CH)(CNO)(H)2	C(CCHH)(NNS)(O)	H(CCCH)	C(CC[6a]CH)(CNO)(H)2	C(CCHH)(NNS)(O)	H(CCCH)	108.6075	0.059	2	108.6075	0.003	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]CO)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	C(CC[6a]CO)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	108.7905	0.011	2	108.7905	0.000	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]CS)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CC[6a]CS)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	108.8785	0.059	2	108.8785	0.003	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CC[6a]HH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	108.6834	0.664	10	108.6834	0.441	10	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(CNO)(H)2	C(CCHH)(NHN)(O)	H(CCCH)	C(CC[6a]HH)(CNO)(H)2	C(CCHH)(NHN)(O)	H(CCCH)	109.0920	0.944	8	109.0920	0.891	8	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HN)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	C(CC[6a]HN)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	108.3140	1.851	6	108.3140	3.427	6	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HN)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CC[6a]HN)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	108.9428	1.974	16	108.9428	3.896	16	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HN)(CNO)(H)2	C(CCHH)(NCuC)(O)	H(CCCH)	C(CC[6a]HN)(CNO)(H)2	C(CCHH)(NCuC)(O)	H(CCCH)	108.1360	0.000	1	108.1360	0.000	1	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HO)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CC[6a]HO)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	108.9655	0.451	6	108.9655	0.203	6	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HP)(CNO)(H)2	C(CCHH)(NCO)(O)	H(CCCH)	C(CC[6a]HP)(CNO)(H)2	C(CCHH)(NCO)(O)	H(CCCH)	109.5228	0.240	8	109.5228	0.058	8	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CClHH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CClHH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	109.0457	0.289	9	109.0457	0.084	9	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CClHH)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	C(CClHH)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	110.0755	1.732	2	110.0755	2.999	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCoHH)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	C(CCoHH)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	109.1590	0.024	2	109.1590	0.001	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CCoHH)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	C(CCoHH)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	107.9035	0.043	2	107.9035	0.002	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	C(CH3)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	109.0887	0.776	22	109.0887	0.603	22	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CH3)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	108.9093	0.452	28	108.9093	0.204	28	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(H)2	C(CCHH)(NCN)(O)	H(CCCH)	C(CH3)(CNO)(H)2	C(CCHH)(NCN)(O)	H(CCCH)	108.8705	0.018	2	108.8705	0.000	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	C(CH3)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	108.4445	0.053	2	108.4445	0.003	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(H)2	C(CCHH)(NHN)(O)	H(CCCH)	C(CH3)(CNO)(H)2	C(CCHH)(NHN)(O)	H(CCCH)	108.9036	0.242	22	108.9036	0.059	22	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(H)2	C(CCHH)(NHO)(O)	H(CCCH)	C(CH3)(CNO)(H)2	C(CCHH)(NHO)(O)	H(CCCH)	109.0450	0.174	6	109.0450	0.030	6	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(H)2	C(CCHH)(NHS)(O)	H(CCCH)	C(CH3)(CNO)(H)2	C(CCHH)(NHS)(O)	H(CCCH)	108.8275	0.009	2	108.8275	0.000	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CHHN)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	C(CHHN)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	109.7930	3.853	6	109.7930	14.844	6	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CHHN)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CHHN)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	108.9227	0.922	63	108.9227	0.850	63	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CHHN)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	C(CHHN)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	109.5379	0.258	14	109.5379	0.067	14	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CHHN)(CNO)(H)2	C(CCHH)(NNiC)(O)	H(CCCH)	C(CHHN)(CNO)(H)2	C(CCHH)(NNiC)(O)	H(CCCH)	108.0330	0.000	1	108.0330	0.000	1	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CHHP)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	C(CHHP)(CNO)(H)2	C(CCHH)(NCC)(O)	H(CCCH)	108.8660	0.025	2	108.8660	0.001	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CHHS)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CHHS)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	109.0845	0.319	6	109.0845	0.102	6	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CHHS)(CNO)(H)2	C(CCHH)(NHN)(O)	H(CCCH)	C(CHHS)(CNO)(H)2	C(CCHH)(NHN)(O)	H(CCCH)	108.9710	0.008	2	108.9710	0.000	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CHHS)(CNO)(H)2	C(CCHH)(NNiC)(O)	H(CCCH)	C(CHHS)(CNO)(H)2	C(CCHH)(NNiC)(O)	H(CCCH)	108.6450	0.370	14	108.6450	0.137	14	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CN[5]HH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CN[5]HH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	107.4855	3.236	2	107.4855	10.474	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CN[5a]HH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CN[5a]HH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	109.4645	0.022	2	109.4645	0.000	2	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CN[5a]HH)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	C(CN[5a]HH)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	109.0308	0.239	12	109.0308	0.057	12	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CN[5a]HH)(CNO)(H)2	C(CCHH)(NHN)(O)	H(CCCH)	C(CN[5a]HH)(CNO)(H)2	C(CCHH)(NHN)(O)	H(CCCH)	109.3915	0.297	4	109.3915	0.088	4	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CN[5a]HO)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CN[5a]HO)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	109.6420	0.210	4	109.6420	0.044	4	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CN[6]CH)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	C(CN[6]CH)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	109.1875	0.374	22	109.1875	0.140	22	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CN[6]HH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CN[6]HH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	109.2430	0.386	19	109.2430	0.149	19	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CN[6a]HH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CN[6a]HH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	109.2826	0.241	7	109.2826	0.058	7	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CN[6a]HH)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	C(CN[6a]HH)(CNO)(H)2	C(CCHH)(NHH)(O)	H(CCCH)	108.9412	0.183	4	108.9412	0.034	4	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(CSiHH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	C(CSiHH)(CNO)(H)2	C(CCHH)(NCH)(O)	H(CCCH)	109.3503	0.168	3	109.3503	0.028	3	108.9788	0.995	1115	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:S-1:	C-4:	C(CC[6a]CH)(CNS)(H)2	C(CCHH)(NCC)(S)	H(CCCH)	C(CC[6a]CH)(CNS)(H)2	C(CCHH)(NCC)(S)	H(CCCH)	108.9000	0.089	3	108.9000	0.008	3	109.1866	0.158	5	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:S-1:	C-4:	C(CC[6a]C[6]H)(CNS)(H)2	C(CCHH)(NCC)(S)	H(CCCH)	C(CC[6a]C[6]H)(CNS)(H)2	C(CCHH)(NCC)(S)	H(CCCH)	109.6165	0.021	2	109.6165	0.000	2	109.1866	0.158	5	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-3:O-1:	C-4:	C(CCHH)(COO)(H)2	C(CCHH)(OCo2)(O)	H(CCCH)	C(CCHH)(COO)(H)2	C(CCHH)(OCo2)(O)	H(CCCH)	109.6640	0.079	7	109.6640	0.006	7	109.2646	0.340	11	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-3:O-1:	C-4:	C(CHHN)(COO)(H)2	C(CCHH)(ONi2)(O)	H(CCCH)	C(CHHN)(COO)(H)2	C(CCHH)(ONi2)(O)	H(CCCH)	108.2965	0.016	2	108.2965	0.000	2	109.2646	0.340	11	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:O-3:O-1:	C-4:	C(CNiHH)(COO)(H)2	C(CCHH)(ONi2)(O)	H(CCCH)	C(CNiHH)(COO)(H)2	C(CCHH)(ONi2)(O)	H(CCCH)	108.8350	0.038	2	108.8350	0.001	2	109.2646	0.340	11	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:H-1:	C-4:S-3:H-1:	C-4:	C(CHHS)(CHS)(H)2	C(CCHH)(SRu2)(H)	H(CCCH)	C(CHHS)(CHS)(H)2	C(CCHH)(SRu2)(H)	H(CCCH)	108.5190	0.059	2	108.5190	0.004	2	108.5190	0.004	2	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C-4:C-3:H-1:O-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(H)(O)	C(CCHO)(CCH)(H)	H(CCCO)	C(CCHH)(CCH)(H)(O)	C(CCHO)(CCH)(H)	H(CCCO)	109.3450	0.000	1	109.3450	0.000	1	109.3450	0.000	1	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[3,5,5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[3,5,5]C[3,5]2C[5,5])(CCH)(H)2	C(CC[3,5,5]HH)(CHH)(H)	H(CC[3,5,5]CH)	C(C[3,5,5]C[3,5]2C[5,5])(CCH)(H)2	C(CC[3,5,5]HH)(CHH)(H)	H(CC[3,5,5]CH)	109.1750	0.141	4	109.1750	0.020	4	109.1750	0.020	4	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[3,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(CCH)(H)2	C(CC[3,6]HH)(CCC)(H)	H(CC[3,6]CH)	C(C[3,6]C[3,6]C[6]O[3])(CCH)(H)2	C(CC[3,6]HH)(CCC)(H)	H(CC[3,6]CH)	110.9115	1.789	4	110.9115	3.201	4	110.9115	3.201	4	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[3]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[3]C[3]2H)(CCH)(H)2	C(CC[3]HH)(CCC)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CCH)(H)2	C(CC[3]HH)(CCC)(H)	H(CC[3]CH)	109.9385	0.039	2	109.9385	0.002	2	109.5205	0.105	6	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[3]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[3]C[3]2H)(CCH)(H)2	C(CC[3]HH)(CCH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CCH)(H)2	C(CC[3]HH)(CCH)(H)	H(CC[3]CH)	109.3170	0.034	2	109.3170	0.001	2	109.5205	0.105	6	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[3]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[3]C[3]2H)(CCH)(H)2	C(CC[3]HH)(CHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CCH)(H)2	C(CC[3]HH)(CHH)(H)	H(CC[3]CH)	109.3060	0.007	2	109.3060	0.000	2	109.5205	0.105	6	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[3]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[3]C[3]2C)(CNO)(H)2	C(CC[3]HH)(NC[6a]C)(O)	H(CC[3]CH)	C(C[3]C[3]2C)(CNO)(H)2	C(CC[3]HH)(NC[6a]C)(O)	H(CC[3]CH)	108.8550	0.136	6	108.8550	0.018	6	108.8550	0.018	6	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[3x5,6]-4:C-3:H-1:H-1:	C-4:C-3:Cl-1:	C-4:	C(C[3x5,6]C[3,5,5,6]C[4x5]C[5,6])(CClC)(H)2	C(CC[3x5,6]HH)(CHH)(Cl)	H(CC[3x5,6]CH)	C(C[3x5,6]C[3,5,5,6]C[4x5]C[5,6])(CClC)(H)2	C(CC[3x5,6]HH)(CHH)(Cl)	H(CC[3x5,6]CH)	108.6420	0.025	2	108.6420	0.001	2	108.6420	0.001	2	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[3x6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[3x6]C[3x6]C[6,6]2)(CCH)(H)2	C(CC[3x6]HH)(CHH)(H)	H(CC[3x6]CH)	C(C[3x6]C[3x6]C[6,6]2)(CCH)(H)2	C(CC[3x6]HH)(CHH)(H)	H(CC[3x6]CH)	108.7455	0.022	2	108.7455	0.000	2	108.7471	0.420	35	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[3x6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[3x6]C[5,6,6]C[6,6]2)(CCH)(H)2	C(CC[3x6]HH)(CCH)(H)	H(CC[3x6]CH)	C(C[3x6]C[5,6,6]C[6,6]2)(CCH)(H)2	C(CC[3x6]HH)(CCH)(H)	H(CC[3x6]CH)	108.3610	0.166	8	108.3610	0.027	8	108.7471	0.420	35	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[3x6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[3x6]C[6,6]3)(CCH)(H)2	C(CC[3x6]HH)(CCC)(H)	H(CC[3x6]CH)	C(C[3x6]C[6,6]3)(CCH)(H)2	C(CC[3x6]HH)(CCC)(H)	H(CC[3x6]CH)	108.8436	0.680	23	108.8436	0.463	23	108.7471	0.420	35	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[3x6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[3x6]C[6,6]3)(CCH)(H)2	C(CC[3x6]HH)(CCH)(H)	H(CC[3x6]CH)	C(C[3x6]C[6,6]3)(CCH)(H)2	C(CC[3x6]HH)(CCH)(H)	H(CC[3x6]CH)	109.1830	1.451	2	109.1830	2.105	2	108.7471	0.420	35	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[3x6]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[3x6]C[6,6]3)(CNO)(H)2	C(CC[3x6]HH)(NC[5a]H)(O)	H(CC[3x6]CH)	C(C[3x6]C[6,6]3)(CNO)(H)2	C(CC[3x6]HH)(NC[5a]H)(O)	H(CC[3x6]CH)	109.0595	0.065	4	109.0595	0.004	4	108.6922	0.105	10	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[3x6]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[3x6]C[6,6]3)(CNO)(H)2	C(CC[3x6]HH)(NHN)(O)	H(CC[3x6]CH)	C(C[3x6]C[6,6]3)(CNO)(H)2	C(CC[3x6]HH)(NHN)(O)	H(CC[3x6]CH)	108.4473	0.082	6	108.4473	0.007	6	108.6922	0.105	10	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[4,5,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[4,5,6]C[4,5,5,6]C[4,5,6]C[5,6])(CCH)(H)2	C(CC[4,5,6]HH)(CHH)(H)	H(CC[4,5,6]CH)	C(C[4,5,6]C[4,5,5,6]C[4,5,6]C[5,6])(CCH)(H)2	C(CC[4,5,6]HH)(CHH)(H)	H(CC[4,5,6]CH)	109.4130	0.048	3	109.4130	0.002	3	109.4130	0.002	3	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[4,5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[4,5]C[4,5]C[4]C[5])(CCH)(H)2	C(CC[4,5]HH)(CHH)(H)	H(CC[4,5]CH)	C(C[4,5]C[4,5]C[4]C[5])(CCH)(H)2	C(CC[4,5]HH)(CHH)(H)	H(CC[4,5]CH)	108.8305	0.008	2	108.8305	0.000	2	108.8305	0.000	2	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[4,6,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[4,6,6]C[4,6]2C[6,6])(CCH)(H)2	C(CC[4,6,6]HH)(CHH)(H)	H(CC[4,6,6]CH)	C(C[4,6,6]C[4,6]2C[6,6])(CCH)(H)2	C(CC[4,6,6]HH)(CHH)(H)	H(CC[4,6,6]CH)	108.7827	0.034	4	108.7827	0.001	4	108.7827	0.001	4	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[4]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[4]C[4,4]C[4]H)(CCH)(H)2	C(CC[4]HH)(CCH)(H)	H(CC[4]CH)	C(C[4]C[4,4]C[4]H)(CCH)(H)2	C(CC[4]HH)(CCH)(H)	H(CC[4]CH)	113.4040	2.821	4	113.4040	7.959	4	110.0085	7.307	14	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[4]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[4]C[4,6]C[4]H)(CCH)(H)2	C(CC[4]HH)(CC[6]H)(H)	H(CC[4]CH)	C(C[4]C[4,6]C[4]H)(CCH)(H)2	C(CC[4]HH)(CC[6]H)(H)	H(CC[4]CH)	108.1910	0.034	2	108.1910	0.001	2	110.0085	7.307	14	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[4]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[4]C[4]2C)(CCH)(H)2	C(CC[4]HH)(CHH)(H)	H(CC[4]CH)	C(C[4]C[4]2C)(CCH)(H)2	C(CC[4]HH)(CHH)(H)	H(CC[4]CH)	109.0525	0.100	4	109.0525	0.010	4	110.0085	7.307	14	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[4]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[4]C[4]2H)(CCH)(H)2	C(CC[4]HH)(CHH)(H)	H(CC[4]CH)	C(C[4]C[4]2H)(CCH)(H)2	C(CC[4]HH)(CHH)(H)	H(CC[4]CH)	109.6320	0.033	2	109.6320	0.001	2	110.0085	7.307	14	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[4]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[4]C[6a]N[4]2)(CCH)(H)2	C(CC[4]HH)(CCH)(H)	H(CC[4]CH)	C(C[4]C[6a]N[4]2)(CCH)(H)2	C(CC[4]HH)(CCH)(H)	H(CC[4]CH)	107.3235	0.018	2	107.3235	0.000	2	110.0085	7.307	14	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[4]-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(C[4]C[4,5]C[4,6]C)(CCO)(H)2	C(CC[4]HH)(CCH)(O)	H(CC[4]CH)	C(C[4]C[4,5]C[4,6]C)(CCO)(H)2	C(CC[4]HH)(CCH)(O)	H(CC[4]CH)	108.1830	0.007	2	108.1830	0.000	2	108.1830	0.000	2	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[4]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[4]C[4]2H)(CNO)(H)2	C(CC[4]HH)(NCC)(O)	H(CC[4]CH)	C(C[4]C[4]2H)(CNO)(H)2	C(CC[4]HH)(NCC)(O)	H(CC[4]CH)	109.1460	0.008	4	109.1460	0.000	4	108.6983	0.961	12	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[4]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[4]C[4]2H)(CNO)(H)2	C(CC[4]HH)(NC[6a]H)(O)	H(CC[4]CH)	C(C[4]C[4]2H)(CNO)(H)2	C(CC[4]HH)(NC[6a]H)(O)	H(CC[4]CH)	110.0675	0.059	2	110.0675	0.003	2	108.6983	0.961	12	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[4]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[4]C[6a]C[4]2)(CNO)(H)2	C(CC[4]HH)(NC[6a]H)(O)	H(CC[4]CH)	C(C[4]C[6a]C[4]2)(CNO)(H)2	C(CC[4]HH)(NC[6a]H)(O)	H(CC[4]CH)	107.9435	0.721	6	107.9435	0.520	6	108.6983	0.961	12	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,5,6]-4:C-3:H-1:H-1:	C-4:C-3:Br-1:	C-4:	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(CBrC)(H)2	C(CC[5,5,6]HH)(CHH)(Br)	H(CC[5,5,6]CH)	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(CBrC)(H)2	C(CC[5,5,6]HH)(CHH)(Br)	H(CC[5,5,6]CH)	108.1315	0.057	2	108.1315	0.003	2	108.1315	0.003	2	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,5,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,5,6]C[5,5,6]2C[5])(CCH)(H)2	C(CC[5,5,6]HH)(CHH)(H)	H(CC[5,5,6]CH)	C(C[5,5,6]C[5,5,6]2C[5])(CCH)(H)2	C(CC[5,5,6]HH)(CHH)(H)	H(CC[5,5,6]CH)	108.5569	0.090	8	108.5569	0.008	8	108.6702	0.052	21	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,5,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,5,6]C[5,5]C[5,6]2)(CCH)(H)2	C(CC[5,5,6]HH)(CHH)(H)	H(CC[5,5,6]CH)	C(C[5,5,6]C[5,5]C[5,6]2)(CCH)(H)2	C(CC[5,5,6]HH)(CHH)(H)	H(CC[5,5,6]CH)	108.4567	0.106	4	108.4567	0.011	4	108.6702	0.052	21	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,5,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,5,6]C[5,6]2O[5,5])(CCH)(H)2	C(CC[5,5,6]HH)(CCC)(H)	H(CC[5,5,6]CH)	C(C[5,5,6]C[5,6]2O[5,5])(CCH)(H)2	C(CC[5,5,6]HH)(CCC)(H)	H(CC[5,5,6]CH)	108.6365	0.016	2	108.6365	0.000	2	108.6702	0.052	21	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,5,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,5,6]C[5,6]2O[5,5])(CCH)(H)2	C(CC[5,5,6]HH)(CHH)(H)	H(CC[5,5,6]CH)	C(C[5,5,6]C[5,6]2O[5,5])(CCH)(H)2	C(CC[5,5,6]HH)(CHH)(H)	H(CC[5,5,6]CH)	108.9313	0.180	7	108.9313	0.032	7	108.6702	0.052	21	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,5]C[5,5,6]2O)(CCH)(H)2	C(CC[5,5]HH)(CHH)(H)	H(CC[5,5]CH)	C(C[5,5]C[5,5,6]2O)(CCH)(H)2	C(CC[5,5]HH)(CHH)(H)	H(CC[5,5]CH)	108.9470	0.000	1	108.9470	0.000	1	108.6613	0.221	15	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,5]C[5,5]2C[5])(CCH)(H)2	C(CC[5,5]HH)(CHH)(H)	H(CC[5,5]CH)	C(C[5,5]C[5,5]2C[5])(CCH)(H)2	C(CC[5,5]HH)(CHH)(H)	H(CC[5,5]CH)	109.1797	0.419	4	109.1797	0.176	4	108.6613	0.221	15	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,5]C[5,5]C[5]2)(CCH)(H)2	C(CC[5,5]HH)(CCC)(H)	H(CC[5,5]CH)	C(C[5,5]C[5,5]C[5]2)(CCH)(H)2	C(CC[5,5]HH)(CCC)(H)	H(CC[5,5]CH)	107.9700	0.038	2	107.9700	0.001	2	108.6613	0.221	15	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,5]C[5,5]C[5]N[5])(CCH)(H)2	C(CC[5,5]HH)(CHH)(H)	H(CC[5,5]CH)	C(C[5,5]C[5,5]C[5]N[5])(CCH)(H)2	C(CC[5,5]HH)(CHH)(H)	H(CC[5,5]CH)	108.6350	0.017	2	108.6350	0.000	2	108.6613	0.221	15	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,5]N[5,5]C[5]2)(CCH)(H)2	C(CC[5,5]HH)(CHH)(H)	H(CC[5,5]CH)	C(C[5,5]N[5,5]C[5]2)(CCH)(H)2	C(CC[5,5]HH)(CHH)(H)	H(CC[5,5]CH)	108.5072	0.251	6	108.5072	0.063	6	108.6613	0.221	15	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,6,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,6,6]C[5,3x6]C[6,6]O[5])(CCH)(H)2	C(CC[5,6,6]HH)(CCC)(H)	H(CC[5,6,6]CH)	C(C[5,6,6]C[5,3x6]C[6,6]O[5])(CCH)(H)2	C(CC[5,6,6]HH)(CCC)(H)	H(CC[5,6,6]CH)	109.5080	0.020	2	109.5080	0.000	2	108.7809	0.200	30	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,6,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	C(CC[5,6,6]HH)(CCC)(H)	H(CC[5,6,6]CH)	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	C(CC[5,6,6]HH)(CCC)(H)	H(CC[5,6,6]CH)	108.7661	0.383	17	108.7661	0.147	17	108.7809	0.200	30	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,6,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCH)(H)2	C(CC[5,6,6]HH)(CCH)(H)	H(CC[5,6,6]CH)	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCH)(H)2	C(CC[5,6,6]HH)(CCH)(H)	H(CC[5,6,6]CH)	108.6495	0.640	6	108.6495	0.410	6	108.7809	0.200	30	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,6,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(CCH)(H)2	C(CC[5,6,6]HH)(CCH)(H)	H(CC[5,6,6]CH)	C(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(CCH)(H)2	C(CC[5,6,6]HH)(CCH)(H)	H(CC[5,6,6]CH)	108.5945	0.012	2	108.5945	0.000	2	108.7809	0.200	30	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,6,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CCH)(H)2	C(CC[5,6,6]HH)(CHH)(H)	H(CC[5,6,6]CH)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CCH)(H)2	C(CC[5,6,6]HH)(CHH)(H)	H(CC[5,6,6]CH)	108.7670	0.277	3	108.7670	0.076	3	108.7809	0.200	30	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,6]C[5,5,6,6]C[4,5,6]O)(CCH)(H)2	C(CC[5,6]HH)(CHH)(H)	H(CC[5,6]CH)	C(C[5,6]C[5,5,6,6]C[4,5,6]O)(CCH)(H)2	C(CC[5,6]HH)(CHH)(H)	H(CC[5,6]CH)	108.7796	0.170	13	108.7796	0.029	13	108.7364	0.135	64	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,6]C[5,5,6]C[5]C[6])(CCH)(H)2	C(CC[5,6]HH)(CHH)(H)	H(CC[5,6]CH)	C(C[5,6]C[5,5,6]C[5]C[6])(CCH)(H)2	C(CC[5,6]HH)(CHH)(H)	H(CC[5,6]CH)	107.4850	0.048	2	107.4850	0.002	2	108.7364	0.135	64	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,6]C[5,6,6]C[5,6a]C[6])(CCH)(H)2	C(CC[5,6]HH)(CHH)(H)	H(CC[5,6]CH)	C(C[5,6]C[5,6,6]C[5,6a]C[6])(CCH)(H)2	C(CC[5,6]HH)(CHH)(H)	H(CC[5,6]CH)	108.5830	0.033	2	108.5830	0.001	2	108.7364	0.135	64	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C(CC[5,6]HH)(CCC)(H)	H(CC[5,6]CH)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C(CC[5,6]HH)(CCC)(H)	H(CC[5,6]CH)	108.7505	0.015	2	108.7505	0.000	2	108.7364	0.135	64	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C(CC[5,6]HH)(CHH)(H)	H(CC[5,6]CH)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C(CC[5,6]HH)(CHH)(H)	H(CC[5,6]CH)	108.7939	0.283	9	108.7939	0.080	9	108.7364	0.135	64	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,6]C[5,6]C[5]N[6])(CCH)(H)2	C(CC[5,6]HH)(CC[6a]H)(H)	H(CC[5,6]CH)	C(C[5,6]C[5,6]C[5]N[6])(CCH)(H)2	C(CC[5,6]HH)(CC[6a]H)(H)	H(CC[5,6]CH)	108.3335	0.235	2	108.3335	0.055	2	108.7364	0.135	64	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,6]C[5,6]C[6]O[5])(CCH)(H)2	C(CC[5,6]HH)(CHH)(H)	H(CC[5,6]CH)	C(C[5,6]C[5,6]C[6]O[5])(CCH)(H)2	C(CC[5,6]HH)(CHH)(H)	H(CC[5,6]CH)	108.4895	0.052	2	108.4895	0.003	2	108.7364	0.135	64	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	C(CC[5,6]HH)(CCH)(H)	H(CC[5,6]CH)	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	C(CC[5,6]HH)(CCH)(H)	H(CC[5,6]CH)	108.6088	0.092	4	108.6088	0.009	4	108.7364	0.135	64	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	C(CC[5,6]HH)(CHH)(H)	H(CC[5,6]CH)	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	C(CC[5,6]HH)(CHH)(H)	H(CC[5,6]CH)	108.9343	0.419	14	108.9343	0.175	14	108.7364	0.135	64	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,6]C[6,6a]C[5,6]C[5])(CCH)(H)2	C(CC[5,6]HH)(CHH)(H)	H(CC[5,6]CH)	C(C[5,6]C[6,6a]C[5,6]C[5])(CCH)(H)2	C(CC[5,6]HH)(CHH)(H)	H(CC[5,6]CH)	108.4395	0.018	2	108.4395	0.000	2	108.7364	0.135	64	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	C(CC[5,6]HH)(CCC)(H)	H(CC[5,6]CH)	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	C(CC[5,6]HH)(CCC)(H)	H(CC[5,6]CH)	108.7955	0.311	4	108.7955	0.097	4	108.7364	0.135	64	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	C(CC[5,6]HH)(CCH)(H)	H(CC[5,6]CH)	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	C(CC[5,6]HH)(CCH)(H)	H(CC[5,6]CH)	109.1435	0.018	2	109.1435	0.000	2	108.7364	0.135	64	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	C(CC[5,6]HH)(CHH)(H)	H(CC[5,6]CH)	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	C(CC[5,6]HH)(CHH)(H)	H(CC[5,6]CH)	108.7843	0.098	6	108.7843	0.010	6	108.7364	0.135	64	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5,6]C[5,5,6,6]C[4,5,6]O)(CNO)(H)2	C(CC[5,6]HH)(NCH)(O)	H(CC[5,6]CH)	C(C[5,6]C[5,5,6,6]C[4,5,6]O)(CNO)(H)2	C(CC[5,6]HH)(NCH)(O)	H(CC[5,6]CH)	109.1520	0.566	4	109.1520	0.321	4	108.6112	0.593	8	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5,6]C[5,6]C[5]C[6])(CNO)(H)2	C(CC[5,6]HH)(NCC)(O)	H(CC[5,6]CH)	C(C[5,6]C[5,6]C[5]C[6])(CNO)(H)2	C(CC[5,6]HH)(NCC)(O)	H(CC[5,6]CH)	107.8145	0.008	2	107.8145	0.000	2	108.6112	0.593	8	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5,6]C[5,6a]C[5,6]C[6])(CNO)(H)2	C(CC[5,6]HH)(NCC)(O)	H(CC[5,6]CH)	C(C[5,6]C[5,6a]C[5,6]C[6])(CNO)(H)2	C(CC[5,6]HH)(NCC)(O)	H(CC[5,6]CH)	108.3265	0.767	2	108.3265	0.589	2	108.6112	0.593	8	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:F-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]O[5]H)(CCH)(F)(H)	C(CC[5]FH)(CHH)(H)	H(CC[5]CF)	C(C[5]C[5]O[5]H)(CCH)(F)(H)	C(CC[5]FH)(CHH)(H)	H(CC[5]CF)	109.0540	0.307	2	109.0540	0.094	2	109.0540	0.094	2	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:F-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5]C[5]N[5]H)(CNO)(F)(H)	C(CC[5]FH)(NCH)(O)	H(CC[5]CF)	C(C[5]C[5]N[5]H)(CNO)(F)(H)	C(CC[5]FH)(NCH)(O)	H(CC[5]CF)	107.9135	0.718	4	107.9135	0.515	4	107.9135	0.515	4	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:Cl-1:	C-4:	C(C[5]C[5,6a]C[5]C)(CClC)(H)2	C(CC[5]HH)(CCH)(Cl)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]C)(CClC)(H)2	C(CC[5]HH)(CCH)(Cl)	H(CC[5]CH)	108.1197	0.052	4	108.1197	0.003	4	107.9725	1.798	6	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:Cl-1:	C-4:	C(C[5]C[5]2F)(CClC)(H)2	C(CC[5]HH)(CHI)(Cl)	H(CC[5]CH)	C(C[5]C[5]2F)(CClC)(H)2	C(CC[5]HH)(CHI)(Cl)	H(CC[5]CH)	107.6780	2.953	2	107.6780	8.719	2	107.9725	1.798	6	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:F-1:	C-4:	C(C[5]C[5,6a]C[5]C)(CCF)(H)2	C(CC[5]HH)(CC[6a]H)(F)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]C)(CCF)(H)2	C(CC[5]HH)(CC[6a]H)(F)	H(CC[5]CH)	108.0220	0.010	2	108.0220	0.000	2	108.0220	0.000	2	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[3x5,6]N[5]H)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[3x5,6]N[5]H)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	108.8605	0.013	2	108.8605	0.000	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,5,6]C[5]H)(CCH)(H)2	C(CC[5]HH)(CCC)(H)	H(CC[5]CH)	C(C[5]C[5,5,6]C[5]H)(CCH)(H)2	C(CC[5]HH)(CCC)(H)	H(CC[5]CH)	109.4995	0.013	2	109.4995	0.000	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,5,6]C[5]H)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5,5,6]C[5]H)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	109.1437	0.184	3	109.1437	0.034	3	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,5,6]O[5]H)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	C(C[5]C[5,5,6]O[5]H)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	109.0835	0.093	2	109.0835	0.009	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,5,6]S[5]H)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5,5,6]S[5]H)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	109.3498	0.118	4	109.3498	0.014	4	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,5]C[5]C)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	C(C[5]C[5,5]C[5]C)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	109.4130	0.618	2	109.4130	0.382	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,5]C[5]H)(CCH)(H)2	C(CC[5]HH)(CC[5]C)(H)	H(CC[5]CH)	C(C[5]C[5,5]C[5]H)(CCH)(H)2	C(CC[5]HH)(CC[5]C)(H)	H(CC[5]CH)	108.4455	1.531	4	108.4455	2.344	4	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,5]C[5]O)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5,5]C[5]O)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	108.6962	0.050	4	108.6962	0.003	4	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,5]N[5]C)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5,5]N[5]C)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	109.0110	0.014	4	109.0110	0.000	4	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6,6]C[5]H)(CCH)(H)2	C(CC[5]HH)(CCC)(H)	H(CC[5]CH)	C(C[5]C[5,6,6]C[5]H)(CCH)(H)2	C(CC[5]HH)(CCC)(H)	H(CC[5]CH)	109.3465	0.242	6	109.3465	0.059	6	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6]2Fe)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	C(C[5]C[5,6]2Fe)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	108.4440	0.160	8	108.4440	0.026	8	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6]C[5]C)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5,6]C[5]C)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	108.7796	0.856	5	108.7796	0.733	5	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C(CC[5]HH)(CCC)(H)	H(CC[5]CH)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C(CC[5]HH)(CCC)(H)	H(CC[5]CH)	108.5045	0.012	2	108.5045	0.000	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	108.9390	1.749	2	108.9390	3.060	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	108.8800	0.006	2	108.8800	0.000	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6]C[5]O)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	C(C[5]C[5,6]C[5]O)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	113.1600	0.163	2	113.1600	0.026	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6]C[5]O)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5,6]C[5]O)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	108.9695	0.028	2	108.9695	0.001	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6]O[5]C)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5,6]O[5]C)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	108.8005	0.018	2	108.8005	0.000	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6]O[5]H)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	C(C[5]C[5,6]O[5]H)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	108.2748	0.639	6	108.2748	0.408	6	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6a]2C)(CCH)(H)2	C(CC[5]HH)(CC[6a]B)(H)	H(CC[5]CH)	C(C[5]C[5,6a]2C)(CCH)(H)2	C(CC[5]HH)(CC[6a]B)(H)	H(CC[5]CH)	109.1110	0.474	6	109.1110	0.225	6	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6a]2O)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5,6a]2O)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	108.5260	0.178	4	108.5260	0.032	4	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6a]C[5,5]H)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5,6a]C[5,5]H)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	108.9060	0.054	2	108.9060	0.003	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6a]C[5,6]C)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5,6a]C[5,6]C)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	108.7218	0.028	4	108.7218	0.001	4	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	108.7963	0.432	24	108.7963	0.186	24	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	108.8244	0.157	12	108.8244	0.025	12	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6a]C[5]H)(CCH)(H)2	C(CC[5]HH)(CC[6a]H)(H)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]H)(CCH)(H)2	C(CC[5]HH)(CC[6a]H)(H)	H(CC[5]CH)	109.2625	0.233	4	109.2625	0.054	4	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6a]C[5]N)(CCH)(H)2	C(CC[5]HH)(CCC)(H)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]N)(CCH)(H)2	C(CC[5]HH)(CCC)(H)	H(CC[5]CH)	109.0270	0.016	2	109.0270	0.000	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6a]C[5]N)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]N)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	109.7747	1.267	4	109.7747	1.606	4	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6a]C[5]O)(CCH)(H)2	C(CC[5]HH)(CCC)(H)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]O)(CCH)(H)2	C(CC[5]HH)(CCC)(H)	H(CC[5]CH)	108.7350	0.023	2	108.7350	0.001	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6a]C[5]O)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]O)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	108.5805	0.033	4	108.5805	0.001	4	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6a]C[6a]C[5])(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	C(C[5]C[5,6a]C[6a]C[5])(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	108.4970	0.000	1	108.4970	0.000	1	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6a]C[6a]C[5])(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5,6a]C[6a]C[5])(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	108.9510	0.059	2	108.9510	0.004	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6a]N[5]H)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5,6a]N[5]H)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	109.1660	0.020	2	109.1660	0.000	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2C)(CCH)(H)2	C(CC[5]HH)(CCC)(H)	H(CC[5]CH)	C(C[5]C[5]2C)(CCH)(H)2	C(CC[5]HH)(CCC)(H)	H(CC[5]CH)	109.1504	1.199	14	109.1504	1.438	14	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2C)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	C(C[5]C[5]2C)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	108.5556	0.502	25	108.5556	0.252	25	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2C)(CCH)(H)2	C(CC[5]HH)(CCO)(H)	H(CC[5]CH)	C(C[5]C[5]2C)(CCH)(H)2	C(CC[5]HH)(CCO)(H)	H(CC[5]CH)	107.2035	0.159	2	107.2035	0.025	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2C)(CCH)(H)2	C(CC[5]HH)(CC[6a]H)(H)	H(CC[5]CH)	C(C[5]C[5]2C)(CCH)(H)2	C(CC[5]HH)(CC[6a]H)(H)	H(CC[5]CH)	108.9112	0.431	4	108.9112	0.185	4	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2C)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5]2C)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	108.5705	0.318	11	108.5705	0.101	11	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2Fe)(CCH)(H)2	C(CC[5]HH)(CCC)(H)	H(CC[5]CH)	C(C[5]C[5]2Fe)(CCH)(H)2	C(CC[5]HH)(CCC)(H)	H(CC[5]CH)	109.5037	1.709	6	109.5037	2.922	6	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2Fe)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	C(C[5]C[5]2Fe)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	109.4774	0.026	7	109.4774	0.001	7	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2Fe)(CCH)(H)2	C(CC[5]HH)(CC[5]2)(H)	H(CC[5]CH)	C(C[5]C[5]2Fe)(CCH)(H)2	C(CC[5]HH)(CC[5]2)(H)	H(CC[5]CH)	106.3410	1.428	2	106.3410	2.040	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2H)(CCH)(H)2	C(CC[5]HH)(CCC)(H)	H(CC[5]CH)	C(C[5]C[5]2H)(CCH)(H)2	C(CC[5]HH)(CCC)(H)	H(CC[5]CH)	108.9170	0.457	6	108.9170	0.209	6	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2H)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	C(C[5]C[5]2H)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	109.0666	1.143	17	109.0666	1.306	17	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2H)(CCH)(H)2	C(CC[5]HH)(CC[5]C)(H)	H(CC[5]CH)	C(C[5]C[5]2H)(CCH)(H)2	C(CC[5]HH)(CC[5]C)(H)	H(CC[5]CH)	108.4230	1.001	9	108.4230	1.002	9	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2H)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5]2H)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	109.2809	1.971	10	109.2809	3.885	10	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2N)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5]2N)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	108.6530	0.006	2	108.6530	0.000	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2Ni)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	C(C[5]C[5]2Ni)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	108.8664	0.312	8	108.8664	0.098	8	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2O)(CCH)(H)2	C(CC[5]HH)(CCC)(H)	H(CC[5]CH)	C(C[5]C[5]2O)(CCH)(H)2	C(CC[5]HH)(CCC)(H)	H(CC[5]CH)	108.9915	0.013	2	108.9915	0.000	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2O)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	C(C[5]C[5]2O)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	108.6025	0.052	2	108.6025	0.003	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2O)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5]2O)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	108.6072	0.637	8	108.6072	0.406	8	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2Ru)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	C(C[5]C[5]2Ru)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	108.9625	0.025	2	108.9625	0.001	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2Ru)(CCH)(H)2	C(CC[5]HH)(CC[6a]H)(H)	H(CC[5]CH)	C(C[5]C[5]2Ru)(CCH)(H)2	C(CC[5]HH)(CC[6a]H)(H)	H(CC[5]CH)	108.1445	0.015	2	108.1445	0.000	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2Zr)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	C(C[5]C[5]2Zr)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	108.7910	0.082	3	108.7910	0.007	3	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2Zr)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5]2Zr)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	108.9850	0.520	5	108.9850	0.270	5	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]N[5]C)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	C(C[5]C[5]N[5]C)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	109.4660	0.000	1	109.4660	0.000	1	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]N[5]C)(CCH)(H)2	C(CC[5]HH)(CC[5a]H)(H)	H(CC[5]CH)	C(C[5]C[5]N[5]C)(CCH)(H)2	C(CC[5]HH)(CC[5a]H)(H)	H(CC[5]CH)	108.7000	0.000	1	108.7000	0.000	1	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]N[5]C)(CCH)(H)2	C(CC[5]HH)(CC[6a]H)(H)	H(CC[5]CH)	C(C[5]C[5]N[5]C)(CCH)(H)2	C(CC[5]HH)(CC[6a]H)(H)	H(CC[5]CH)	108.5845	0.022	2	108.5845	0.000	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]N[5]C)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5]N[5]C)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	108.6612	0.611	6	108.6612	0.374	6	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]N[5]H)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	C(C[5]C[5]N[5]H)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	109.2085	2.326	4	109.2085	5.411	4	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]N[5]H)(CCH)(H)2	C(CC[5]HH)(CCO)(H)	H(CC[5]CH)	C(C[5]C[5]N[5]H)(CCH)(H)2	C(CC[5]HH)(CCO)(H)	H(CC[5]CH)	109.5420	0.031	2	109.5420	0.001	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]N[5]H)(CCH)(H)2	C(CC[5]HH)(CC[6a]2)(H)	H(CC[5]CH)	C(C[5]C[5]N[5]H)(CCH)(H)2	C(CC[5]HH)(CC[6a]2)(H)	H(CC[5]CH)	109.0678	0.080	4	109.0678	0.006	4	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]N[5]H)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5]N[5]H)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	109.0660	0.278	12	109.0660	0.077	12	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]O[5]C)(CCH)(H)2	C(CC[5]HH)(CCC)(H)	H(CC[5]CH)	C(C[5]C[5]O[5]C)(CCH)(H)2	C(CC[5]HH)(CCC)(H)	H(CC[5]CH)	108.4380	0.202	3	108.4380	0.041	3	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]O[5]C)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	C(C[5]C[5]O[5]C)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	108.7040	0.909	4	108.7040	0.826	4	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]O[5]C)(CCH)(H)2	C(CC[5]HH)(CC[6a]H)(H)	H(CC[5]CH)	C(C[5]C[5]O[5]C)(CCH)(H)2	C(CC[5]HH)(CC[6a]H)(H)	H(CC[5]CH)	108.4500	0.031	2	108.4500	0.001	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]O[5]C)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5]O[5]C)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	108.7685	0.012	2	108.7685	0.000	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]O[5]H)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	C(C[5]C[5]O[5]H)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	109.1310	0.669	13	109.1310	0.448	13	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]O[5]H)(CCH)(H)2	C(CC[5]HH)(CC[6a]H)(H)	H(CC[5]CH)	C(C[5]C[5]O[5]H)(CCH)(H)2	C(CC[5]HH)(CC[6a]H)(H)	H(CC[5]CH)	109.5083	0.939	7	109.5083	0.881	7	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]O[5]H)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5]O[5]H)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	107.9338	3.364	10	107.9338	11.317	10	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]O[5]O)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	C(C[5]C[5]O[5]O)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	108.3713	0.346	3	108.3713	0.120	3	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5a]N[5]2)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5a]N[5]2)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	109.1580	0.058	2	109.1580	0.003	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5a]N[5]S[5])(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]C[5a]N[5]S[5])(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	108.8940	0.085	2	108.8940	0.007	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[6a]C[5]O[5])(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	C(C[5]C[6a]C[5]O[5])(CCH)(H)2	C(CC[5]HH)(CCH)(H)	H(CC[5]CH)	112.1480	1.530	2	112.1480	2.341	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[6a]N[5]O[5])(CCH)(H)2	C(CC[5]HH)(CC[6a]H)(H)	H(CC[5]CH)	C(C[5]C[6a]N[5]O[5])(CCH)(H)2	C(CC[5]HH)(CC[6a]H)(H)	H(CC[5]CH)	109.2160	0.013	2	109.2160	0.000	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]N[5,5]C[5]H)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	C(C[5]N[5,5]C[5]H)(CCH)(H)2	C(CC[5]HH)(CHH)(H)	H(CC[5]CH)	108.5590	0.021	2	108.5590	0.000	2	108.8891	1.085	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(C[5]C[5,6]O[5]H)(CCO)(H)2	C(CC[5]HH)(CCH)(O)	H(CC[5]CH)	C(C[5]C[5,6]O[5]H)(CCO)(H)2	C(CC[5]HH)(CCH)(O)	H(CC[5]CH)	108.6480	0.057	2	108.6480	0.003	2	108.7762	0.137	33	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(C[5]C[5,6a]C[5,6]H)(CCO)(H)2	C(CC[5]HH)(CCN)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5,6]H)(CCO)(H)2	C(CC[5]HH)(CCN)(O)	H(CC[5]CH)	108.8955	0.033	2	108.8955	0.001	2	108.7762	0.137	33	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	C(CC[5]HH)(CCO)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	C(CC[5]HH)(CCO)(O)	H(CC[5]CH)	108.7575	0.865	2	108.7575	0.748	2	108.7762	0.137	33	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(C[5]C[5]2C)(CCO)(H)2	C(CC[5]HH)(CCH)(O)	H(CC[5]CH)	C(C[5]C[5]2C)(CCO)(H)2	C(CC[5]HH)(CCH)(O)	H(CC[5]CH)	108.1393	0.030	3	108.1393	0.001	3	108.7762	0.137	33	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(C[5]C[5]2H)(CCO)(H)2	C(CC[5]HH)(CCC)(O)	H(CC[5]CH)	C(C[5]C[5]2H)(CCO)(H)2	C(CC[5]HH)(CCC)(O)	H(CC[5]CH)	109.0435	0.008	2	109.0435	0.000	2	108.7762	0.137	33	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CC[5]HH)(CBrC)(O)	H(CC[5]CH)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CC[5]HH)(CBrC)(O)	H(CC[5]CH)	108.4205	0.133	4	108.4205	0.018	4	108.7762	0.137	33	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CC[5]HH)(CCC)(O)	H(CC[5]CH)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CC[5]HH)(CCC)(O)	H(CC[5]CH)	108.6088	0.186	5	108.6088	0.035	5	108.7762	0.137	33	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CC[5]HH)(CCH)(O)	H(CC[5]CH)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CC[5]HH)(CCH)(O)	H(CC[5]CH)	109.0625	0.188	10	109.0625	0.035	10	108.7762	0.137	33	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CC[5]HH)(CCO)(O)	H(CC[5]CH)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CC[5]HH)(CCO)(O)	H(CC[5]CH)	109.0520	0.077	3	109.0520	0.006	3	108.7762	0.137	33	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5]C[5,5]C[5]H)(CNO)(H)2	C(CC[5]HH)(NCC)(O)	H(CC[5]CH)	C(C[5]C[5,5]C[5]H)(CNO)(H)2	C(CC[5]HH)(NCC)(O)	H(CC[5]CH)	110.2382	2.175	4	110.2382	4.732	4	108.7934	1.092	70	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5]C[5,5]N[5]H)(CNO)(H)2	C(CC[5]HH)(NHH)(O)	H(CC[5]CH)	C(C[5]C[5,5]N[5]H)(CNO)(H)2	C(CC[5]HH)(NHH)(O)	H(CC[5]CH)	108.7110	0.602	2	108.7110	0.363	2	108.7934	1.092	70	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5]C[5,6a]C[5,5]H)(CNO)(H)2	C(CC[5]HH)(NC[6a]H)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5,5]H)(CNO)(H)2	C(CC[5]HH)(NC[6a]H)(O)	H(CC[5]CH)	109.1070	0.000	1	109.1070	0.000	1	108.7934	1.092	70	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5]C[5,6a]C[5]C)(CNO)(H)2	C(CC[5]HH)(NCH)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]C)(CNO)(H)2	C(CC[5]HH)(NCH)(O)	H(CC[5]CH)	108.9425	0.111	2	108.9425	0.012	2	108.7934	1.092	70	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5]C[5]2C)(CNO)(H)2	C(CC[5]HH)(NCH)(O)	H(CC[5]CH)	C(C[5]C[5]2C)(CNO)(H)2	C(CC[5]HH)(NCH)(O)	H(CC[5]CH)	108.7017	0.035	3	108.7017	0.001	3	108.7934	1.092	70	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5]C[5]2C)(CNO)(H)2	C(CC[5]HH)(NHH)(O)	H(CC[5]CH)	C(C[5]C[5]2C)(CNO)(H)2	C(CC[5]HH)(NHH)(O)	H(CC[5]CH)	108.4617	0.260	20	108.4617	0.067	20	108.7934	1.092	70	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5]C[5]2H)(CNO)(H)2	C(CC[5]HH)(NCH)(O)	H(CC[5]CH)	C(C[5]C[5]2H)(CNO)(H)2	C(CC[5]HH)(NCH)(O)	H(CC[5]CH)	108.0395	3.172	4	108.0395	10.061	4	108.7934	1.092	70	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5]C[5]2H)(CNO)(H)2	C(CC[5]HH)(NHH)(O)	H(CC[5]CH)	C(C[5]C[5]2H)(CNO)(H)2	C(CC[5]HH)(NHH)(O)	H(CC[5]CH)	108.9502	0.379	8	108.9502	0.144	8	108.7934	1.092	70	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5]C[5]N[5]C)(CNO)(H)2	C(CC[5]HH)(NC[6]H)(O)	H(CC[5]CH)	C(C[5]C[5]N[5]C)(CNO)(H)2	C(CC[5]HH)(NC[6]H)(O)	H(CC[5]CH)	108.7512	1.148	4	108.7512	1.318	4	108.7934	1.092	70	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5]C[5]N[5]H)(CNO)(H)2	C(CC[5]HH)(NCH)(O)	H(CC[5]CH)	C(C[5]C[5]N[5]H)(CNO)(H)2	C(CC[5]HH)(NCH)(O)	H(CC[5]CH)	108.8019	0.752	18	108.8019	0.565	18	108.7934	1.092	70	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5]C[5]S[5]H)(CNO)(H)2	C(CC[5]HH)(NC[6a]H)(O)	H(CC[5]CH)	C(C[5]C[5]S[5]H)(CNO)(H)2	C(CC[5]HH)(NC[6a]H)(O)	H(CC[5]CH)	109.4075	0.104	4	109.4075	0.011	4	108.7934	1.092	70	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6,6]C[3x6]2O)(CCH)(H)2	C(CC[6,6]HH)(CHH)(H)	H(CC[6,6]CH)	C(C[6,6]C[3x6]2O)(CCH)(H)2	C(CC[6,6]HH)(CHH)(H)	H(CC[6,6]CH)	106.5889	1.078	8	106.5889	1.163	8	108.7016	0.992	91	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6,6]C[3x6]C[6,6]C)(CCH)(H)2	C(CC[6,6]HH)(CHH)(H)	H(CC[6,6]CH)	C(C[6,6]C[3x6]C[6,6]C)(CCH)(H)2	C(CC[6,6]HH)(CHH)(H)	H(CC[6,6]CH)	108.6395	0.004	4	108.6395	0.000	4	108.7016	0.992	91	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6,6]C[3x6]C[6,6]C[5a])(CCH)(H)2	C(CC[6,6]HH)(CCH)(H)	H(CC[6,6]CH)	C(C[6,6]C[3x6]C[6,6]C[5a])(CCH)(H)2	C(CC[6,6]HH)(CCH)(H)	H(CC[6,6]CH)	108.8617	0.071	3	108.8617	0.005	3	108.7016	0.992	91	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6,6]C[3x6]C[6,6]C[6a])(CCH)(H)2	C(CC[6,6]HH)(CCH)(H)	H(CC[6,6]CH)	C(C[6,6]C[3x6]C[6,6]C[6a])(CCH)(H)2	C(CC[6,6]HH)(CCH)(H)	H(CC[6,6]CH)	109.1600	0.127	3	109.1600	0.016	3	108.7016	0.992	91	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6,6]C[3x6]C[6,6]O)(CCH)(H)2	C(CC[6,6]HH)(CHH)(H)	H(CC[6,6]CH)	C(C[6,6]C[3x6]C[6,6]O)(CCH)(H)2	C(CC[6,6]HH)(CHH)(H)	H(CC[6,6]CH)	109.1990	0.000	1	109.1990	0.000	1	108.7016	0.992	91	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6,6]C[5,6,6]C[6]2)(CCH)(H)2	C(CC[6,6]HH)(CHH)(H)	H(CC[6,6]CH)	C(C[6,6]C[5,6,6]C[6]2)(CCH)(H)2	C(CC[6,6]HH)(CHH)(H)	H(CC[6,6]CH)	108.5993	0.213	4	108.5993	0.045	4	108.7016	0.992	91	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6,6]C[6,6]2H)(CCH)(H)2	C(CC[6,6]HH)(CHH)(H)	H(CC[6,6]CH)	C(C[6,6]C[6,6]2H)(CCH)(H)2	C(CC[6,6]HH)(CHH)(H)	H(CC[6,6]CH)	108.6810	0.408	8	108.6810	0.166	8	108.7016	0.992	91	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6,6]C[6,6]2O)(CCH)(H)2	C(CC[6,6]HH)(CHH)(H)	H(CC[6,6]CH)	C(C[6,6]C[6,6]2O)(CCH)(H)2	C(CC[6,6]HH)(CHH)(H)	H(CC[6,6]CH)	108.7480	0.099	3	108.7480	0.010	3	108.7016	0.992	91	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6,6]C[6,6]C[6]2)(CCH)(H)2	C(CC[6,6]HH)(CCC)(H)	H(CC[6,6]CH)	C(C[6,6]C[6,6]C[6]2)(CCH)(H)2	C(CC[6,6]HH)(CCC)(H)	H(CC[6,6]CH)	108.9909	0.898	49	108.9909	0.806	49	108.7016	0.992	91	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6,6]C[6,6]C[6]2)(CCH)(H)2	C(CC[6,6]HH)(CHH)(H)	H(CC[6,6]CH)	C(C[6,6]C[6,6]C[6]2)(CCH)(H)2	C(CC[6,6]HH)(CHH)(H)	H(CC[6,6]CH)	108.8334	0.131	8	108.8334	0.017	8	108.7016	0.992	91	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6,6]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6,6]C[6,6]C[6]2)(CNO)(H)2	C(CC[6,6]HH)(NCC)(O)	H(CC[6,6]CH)	C(C[6,6]C[6,6]C[6]2)(CNO)(H)2	C(CC[6,6]HH)(NCC)(O)	H(CC[6,6]CH)	107.9860	4.977	2	107.9860	24.767	2	107.9860	24.767	2	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:Cl-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6]C[6]H)(CCH)(Cl)(H)	C(CC[6]ClH)(CC[6]H)(H)	H(CC[6]ClC)	C(C[6]C[6,6]C[6]H)(CCH)(Cl)(H)	C(CC[6]ClH)(CC[6]H)(H)	H(CC[6]ClC)	107.4500	0.000	1	107.4500	0.000	1	107.4500	0.000	1	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:F-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2H)(CCH)(F)(H)	C(CC[6]FH)(CHH)(H)	H(CC[6]CF)	C(C[6]C[6]2H)(CCH)(F)(H)	C(CC[6]FH)(CHH)(H)	H(CC[6]CF)	106.6445	8.851	2	106.6445	78.338	2	107.4503	41.117	3	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:F-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]O[6]H)(CCH)(F)(H)	C(CC[6]FH)(CHH)(H)	H(CC[6]CF)	C(C[6]C[6]O[6]H)(CCH)(F)(H)	C(CC[6]FH)(CHH)(H)	H(CC[6]CF)	109.0620	0.000	1	109.0620	0.000	1	107.4503	41.117	3	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:Br-1:	C-4:	C(C[6]C[6]2C)(CBrC)(H)2	C(CC[6]HH)(CHH)(Br)	H(CC[6]CH)	C(C[6]C[6]2C)(CBrC)(H)2	C(CC[6]HH)(CHH)(Br)	H(CC[6]CH)	108.6035	0.039	2	108.6035	0.002	2	109.3745	0.793	4	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:Br-1:	C-4:	C(C[6]C[6]2H)(CBrC)(H)2	C(CC[6]HH)(CHN)(Br)	H(CC[6]CH)	C(C[6]C[6]2H)(CBrC)(H)2	C(CC[6]HH)(CHN)(Br)	H(CC[6]CH)	110.1455	0.022	2	110.1455	0.000	2	109.3745	0.793	4	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:Cl-1:	C-4:	C(C[6]C[6,6a]2O)(CClC)(H)2	C(CC[6]HH)(CHH)(Cl)	H(CC[6]CH)	C(C[6]C[6,6a]2O)(CClC)(H)2	C(CC[6]HH)(CHH)(Cl)	H(CC[6]CH)	108.5245	0.036	2	108.5245	0.001	2	108.5245	0.001	2	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:F-1:	C-4:	C(C[6]C[6,6a]C[6]C)(CCF)(H)2	C(CC[6]HH)(CC[6a]H)(F)	H(CC[6]CH)	C(C[6]C[6,6a]C[6]C)(CCF)(H)2	C(CC[6]HH)(CC[6a]H)(F)	H(CC[6]CH)	108.1830	0.021	2	108.1830	0.000	2	108.1830	0.000	2	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[3x6]C[6]O)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[3x6]C[6]O)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	108.5805	0.005	2	108.5805	0.000	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[5,6]C[6]C)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	C(C[6]C[5,6]C[6]C)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	107.5980	3.233	2	107.5980	10.452	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[5,6]C[6]C)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[5,6]C[6]C)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	107.2191	2.440	8	107.2191	5.953	8	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[5,6]C[6]H)(CCH)(H)2	C(CC[6]HH)(CCC)(H)	H(CC[6]CH)	C(C[6]C[5,6]C[6]H)(CCH)(H)2	C(CC[6]HH)(CCC)(H)	H(CC[6]CH)	108.8254	0.309	8	108.8254	0.095	8	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[5,6]C[6]H)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	C(C[6]C[5,6]C[6]H)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	107.3340	0.102	4	107.3340	0.010	4	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[5,6]C[6]H)(CCH)(H)2	C(CC[6]HH)(CC[6a]C)(H)	H(CC[6]CH)	C(C[6]C[5,6]C[6]H)(CCH)(H)2	C(CC[6]HH)(CC[6a]C)(H)	H(CC[6]CH)	108.4382	0.529	6	108.4382	0.280	6	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[5,6]C[6]H)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[5,6]C[6]H)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	108.9943	0.311	3	108.9943	0.097	3	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[5,6]C[6a]C[6])(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[5,6]C[6a]C[6])(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	108.4350	0.913	6	108.4350	0.833	6	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[5,6]O[6]H)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[5,6]O[6]H)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	109.2600	1.199	2	109.2600	1.438	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[5]C[6]2)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[5]C[6]2)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	108.8065	0.008	2	108.8065	0.000	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[5]C[6]N[6])(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[5]C[6]N[6])(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	109.2533	0.037	3	109.2533	0.001	3	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[5a,6]C[5,6]H)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	C(C[6]C[5a,6]C[5,6]H)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	109.1760	0.193	7	109.1760	0.037	7	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6]C[6]C)(CCH)(H)2	C(CC[6]HH)(CCC)(H)	H(CC[6]CH)	C(C[6]C[6,6]C[6]C)(CCH)(H)2	C(CC[6]HH)(CCC)(H)	H(CC[6]CH)	108.7270	0.370	8	108.7270	0.137	8	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6]C[6]C)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	C(C[6]C[6,6]C[6]C)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	107.9740	0.008	2	107.9740	0.000	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6]C[6]C)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6,6]C[6]C)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	108.5373	0.128	4	108.5373	0.016	4	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6]C[6]H)(CCH)(H)2	C(CC[6]HH)(CCC)(H)	H(CC[6]CH)	C(C[6]C[6,6]C[6]H)(CCH)(H)2	C(CC[6]HH)(CCC)(H)	H(CC[6]CH)	108.9035	0.254	6	108.9035	0.064	6	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6]C[6]H)(CCH)(H)2	C(CC[6]HH)(CC[6]C)(H)	H(CC[6]CH)	C(C[6]C[6,6]C[6]H)(CCH)(H)2	C(CC[6]HH)(CC[6]C)(H)	H(CC[6]CH)	109.9335	0.015	2	109.9335	0.000	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6]C[6]H)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6,6]C[6]H)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	109.2420	0.007	2	109.2420	0.000	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6]N[6]H)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6,6]N[6]H)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	109.0705	0.015	2	109.0705	0.000	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6]N[6]O)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6,6]N[6]O)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	109.2330	1.179	4	109.2330	1.391	4	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6a]2C)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6,6a]2C)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	108.4730	0.000	1	108.4730	0.000	1	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6a]2O)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6,6a]2O)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	108.3660	0.008	2	108.3660	0.000	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6a]C[5,6]C)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6,6a]C[5,6]C)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	108.3740	0.072	2	108.3740	0.005	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6a]C[5]C[6])(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6,6a]C[5]C[6])(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	108.8385	0.008	2	108.8385	0.000	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6a]C[6,6]C)(CCH)(H)2	C(CC[6]HH)(CCC)(H)	H(CC[6]CH)	C(C[6]C[6,6a]C[6,6]C)(CCH)(H)2	C(CC[6]HH)(CCC)(H)	H(CC[6]CH)	108.4815	0.052	4	108.4815	0.003	4	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6a]C[6]C)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	C(C[6]C[6,6a]C[6]C)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	109.4845	0.011	2	109.4845	0.000	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6a]C[6]C)(CCH)(H)2	C(CC[6]HH)(CC[6a]2)(H)	H(CC[6]CH)	C(C[6]C[6,6a]C[6]C)(CCH)(H)2	C(CC[6]HH)(CC[6a]2)(H)	H(CC[6]CH)	109.0965	0.019	2	109.0965	0.000	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6a]C[6]C)(CCH)(H)2	C(CC[6]HH)(CC[6a]H)(H)	H(CC[6]CH)	C(C[6]C[6,6a]C[6]C)(CCH)(H)2	C(CC[6]HH)(CC[6a]H)(H)	H(CC[6]CH)	108.2130	0.040	2	108.2130	0.002	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6a]C[6]C)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6,6a]C[6]C)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	108.8090	0.027	6	108.8090	0.001	6	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6a]C[6]H)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6,6a]C[6]H)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	108.8650	0.360	4	108.8650	0.130	4	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6a]C[6]O)(CCH)(H)2	C(CC[6]HH)(CCC)(H)	H(CC[6]CH)	C(C[6]C[6,6a]C[6]O)(CCH)(H)2	C(CC[6]HH)(CCC)(H)	H(CC[6]CH)	108.5660	0.054	2	108.5660	0.003	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6a]C[6]O)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6,6a]C[6]O)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	108.4815	0.033	2	108.4815	0.001	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6a]C[6a]C[6])(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6,6a]C[6a]C[6])(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	108.0255	0.021	2	108.0255	0.000	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6a]N[6]H)(CCH)(H)2	C(CC[6]HH)(CCC)(H)	H(CC[6]CH)	C(C[6]C[6,6a]N[6]H)(CCH)(H)2	C(CC[6]HH)(CCC)(H)	H(CC[6]CH)	108.0687	0.296	4	108.0687	0.088	4	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6a]N[6]H)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6,6a]N[6]H)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	108.9705	0.035	2	108.9705	0.001	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2C)(CCH)(H)2	C(CC[6]HH)(CCC)(H)	H(CC[6]CH)	C(C[6]C[6]2C)(CCH)(H)2	C(CC[6]HH)(CCC)(H)	H(CC[6]CH)	108.8975	0.431	26	108.8975	0.186	26	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2C)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	C(C[6]C[6]2C)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	108.4945	0.032	2	108.4945	0.001	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2C)(CCH)(H)2	C(CC[6]HH)(CC[6a]H)(H)	H(CC[6]CH)	C(C[6]C[6]2C)(CCH)(H)2	C(CC[6]HH)(CC[6a]H)(H)	H(CC[6]CH)	108.7310	0.137	2	108.7310	0.019	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2C)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6]2C)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	109.0269	1.042	33	109.0269	1.086	33	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2H)(CCH)(H)2	C(CC[6]HH)(CBr2)(H)	H(CC[6]CH)	C(C[6]C[6]2H)(CCH)(H)2	C(CC[6]HH)(CBr2)(H)	H(CC[6]CH)	108.5015	0.097	2	108.5015	0.009	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2H)(CCH)(H)2	C(CC[6]HH)(CCC)(H)	H(CC[6]CH)	C(C[6]C[6]2H)(CCH)(H)2	C(CC[6]HH)(CCC)(H)	H(CC[6]CH)	108.9639	0.466	63	108.9639	0.217	63	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2H)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	C(C[6]C[6]2H)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	108.3255	0.110	4	108.3255	0.012	4	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2H)(CCH)(H)2	C(CC[6]HH)(CC[5]H)(H)	H(CC[6]CH)	C(C[6]C[6]2H)(CCH)(H)2	C(CC[6]HH)(CC[5]H)(H)	H(CC[6]CH)	107.4175	0.011	2	107.4175	0.000	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2H)(CCH)(H)2	C(CC[6]HH)(CC[6a]C)(H)	H(CC[6]CH)	C(C[6]C[6]2H)(CCH)(H)2	C(CC[6]HH)(CC[6a]C)(H)	H(CC[6]CH)	108.5140	0.006	2	108.5140	0.000	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2H)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6]2H)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	109.0338	0.277	28	109.0338	0.077	28	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2N)(CCH)(H)2	C(CC[6]HH)(CC[6a]H)(H)	H(CC[6]CH)	C(C[6]C[6]2N)(CCH)(H)2	C(CC[6]HH)(CC[6a]H)(H)	H(CC[6]CH)	108.7298	0.287	6	108.7298	0.082	6	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2N)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6]2N)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	108.9925	0.039	2	108.9925	0.002	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2O)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	C(C[6]C[6]2O)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	108.8640	0.000	1	108.8640	0.000	1	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2O)(CCH)(H)2	C(CC[6]HH)(CC[6a]H)(H)	H(CC[6]CH)	C(C[6]C[6]2O)(CCH)(H)2	C(CC[6]HH)(CC[6a]H)(H)	H(CC[6]CH)	108.8370	0.057	2	108.8370	0.003	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2O)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6]2O)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	108.7587	0.251	8	108.7587	0.063	8	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2S)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6]2S)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	109.3203	3.513	4	109.3203	12.342	4	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]3)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6]3)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	108.2690	0.025	2	108.2690	0.001	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]N[6]C)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6]N[6]C)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	108.6862	0.359	6	108.6862	0.129	6	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]N[6]H)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	C(C[6]C[6]N[6]H)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	108.7675	1.146	4	108.7675	1.312	4	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]N[6]H)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6]N[6]H)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	108.8922	0.294	13	108.8922	0.086	13	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]O[6]C)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	C(C[6]C[6]O[6]C)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	108.8113	0.235	6	108.8113	0.055	6	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]O[6]C)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6]O[6]C)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	109.3561	1.073	8	109.3561	1.151	8	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]O[6]H)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	C(C[6]C[6]O[6]H)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	H(CC[6]CH)	108.1125	0.091	2	108.1125	0.008	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]O[6]H)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6]O[6]H)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	109.4456	3.233	12	109.4456	10.452	12	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]S[6]H)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6]S[6]H)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	109.3180	0.023	2	109.3180	0.001	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6a]C[6]2)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]C[6a]C[6]2)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	108.1345	0.023	4	108.1345	0.001	4	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]S[6]2C)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	C(C[6]S[6]2C)(CCH)(H)2	C(CC[6]HH)(CHH)(H)	H(CC[6]CH)	108.4010	0.024	2	108.4010	0.001	2	108.8144	0.974	370	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(C[6]C[5a,6]C[6]C)(CCO)(H)2	C(CC[6]HH)(CCN)(O)	H(CC[6]CH)	C(C[6]C[5a,6]C[6]C)(CCO)(H)2	C(CC[6]HH)(CCN)(O)	H(CC[6]CH)	108.7445	0.263	4	108.7445	0.069	4	108.5271	1.491	15	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(C[6]C[6,6]C[6]H)(CCO)(H)2	C(CC[6]HH)(CC[5]O)(O)	H(CC[6]CH)	C(C[6]C[6,6]C[6]H)(CCO)(H)2	C(CC[6]HH)(CC[5]O)(O)	H(CC[6]CH)	106.1560	0.000	1	106.1560	0.000	1	108.5271	1.491	15	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(C[6]C[6,6a]C[6,6]H)(CCO)(H)2	C(CC[6]HH)(COO)(O)	H(CC[6]CH)	C(C[6]C[6,6a]C[6,6]H)(CCO)(H)2	C(CC[6]HH)(COO)(O)	H(CC[6]CH)	108.3240	0.000	1	108.3240	0.000	1	108.5271	1.491	15	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(C[6]C[6]2H)(CCO)(H)2	C(CC[6]HH)(CCH)(O)	H(CC[6]CH)	C(C[6]C[6]2H)(CCO)(H)2	C(CC[6]HH)(CCH)(O)	H(CC[6]CH)	107.8815	0.029	2	107.8815	0.001	2	108.5271	1.491	15	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(C[6]C[6]2H)(CCO)(H)2	C(CC[6]HH)(CC[5]H)(O)	H(CC[6]CH)	C(C[6]C[6]2H)(CCO)(H)2	C(CC[6]HH)(CC[5]H)(O)	H(CC[6]CH)	108.4410	0.010	2	108.4410	0.000	2	108.5271	1.491	15	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(C[6]C[6]O[6]H)(CCO)(H)2	C(CC[6]HH)(CCC)(O)	H(CC[6]CH)	C(C[6]C[6]O[6]H)(CCO)(H)2	C(CC[6]HH)(CCC)(O)	H(CC[6]CH)	108.9580	0.000	1	108.9580	0.000	1	108.5271	1.491	15	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(C[6]C[6]O[6]H)(CCO)(H)2	C(CC[6]HH)(CCH)(O)	H(CC[6]CH)	C(C[6]C[6]O[6]H)(CCO)(H)2	C(CC[6]HH)(CCH)(O)	H(CC[6]CH)	109.2112	1.992	4	109.2112	3.970	4	108.5271	1.491	15	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[5a,6]C[6]C)(CNO)(H)2	C(CC[6]HH)(NCO)(O)	H(CC[6]CH)	C(C[6]C[5a,6]C[6]C)(CNO)(H)2	C(CC[6]HH)(NCO)(O)	H(CC[6]CH)	107.8145	0.006	2	107.8145	0.000	2	108.4679	0.838	62	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6,6]C[6]H)(CNO)(H)2	C(CC[6]HH)(NCO)(O)	H(CC[6]CH)	C(C[6]C[6,6]C[6]H)(CNO)(H)2	C(CC[6]HH)(NCO)(O)	H(CC[6]CH)	108.9590	0.003	4	108.9590	0.000	4	108.4679	0.838	62	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6,6]C[6]H)(CNO)(H)2	C(CC[6]HH)(NC[6a]H)(O)	H(CC[6]CH)	C(C[6]C[6,6]C[6]H)(CNO)(H)2	C(CC[6]HH)(NC[6a]H)(O)	H(CC[6]CH)	108.5030	0.006	2	108.5030	0.000	2	108.4679	0.838	62	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6,6a]C[6]C)(CNO)(H)2	C(CC[6]HH)(NCC)(O)	H(CC[6]CH)	C(C[6]C[6,6a]C[6]C)(CNO)(H)2	C(CC[6]HH)(NCC)(O)	H(CC[6]CH)	108.3080	0.033	2	108.3080	0.001	2	108.4679	0.838	62	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6,6a]C[6]C)(CNO)(H)2	C(CC[6]HH)(NC[6a]C)(O)	H(CC[6]CH)	C(C[6]C[6,6a]C[6]C)(CNO)(H)2	C(CC[6]HH)(NC[6a]C)(O)	H(CC[6]CH)	109.2030	0.018	2	109.2030	0.000	2	108.4679	0.838	62	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6,6a]C[6]H)(CNO)(H)2	C(CC[6]HH)(NC[6a]H)(O)	H(CC[6]CH)	C(C[6]C[6,6a]C[6]H)(CNO)(H)2	C(CC[6]HH)(NC[6a]H)(O)	H(CC[6]CH)	108.6880	0.000	1	108.6880	0.000	1	108.4679	0.838	62	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6,6a]N[6]H)(CNO)(H)2	C(CC[6]HH)(NCC)(O)	H(CC[6]CH)	C(C[6]C[6,6a]N[6]H)(CNO)(H)2	C(CC[6]HH)(NCC)(O)	H(CC[6]CH)	109.9415	0.030	2	109.9415	0.001	2	108.4679	0.838	62	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]2C)(CNO)(H)2	C(CC[6]HH)(NCH)(O)	H(CC[6]CH)	C(C[6]C[6]2C)(CNO)(H)2	C(CC[6]HH)(NCH)(O)	H(CC[6]CH)	108.1269	0.982	21	108.1269	0.965	21	108.4679	0.838	62	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]2C)(CNO)(H)2	C(CC[6]HH)(NHH)(O)	H(CC[6]CH)	C(C[6]C[6]2C)(CNO)(H)2	C(CC[6]HH)(NHH)(O)	H(CC[6]CH)	108.8255	0.022	2	108.8255	0.000	2	108.4679	0.838	62	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]2C)(CNO)(H)2	C(CC[6]HH)(NHN)(O)	H(CC[6]CH)	C(C[6]C[6]2C)(CNO)(H)2	C(CC[6]HH)(NHN)(O)	H(CC[6]CH)	106.8040	2.748	2	106.8040	7.550	2	108.4679	0.838	62	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]2H)(CNO)(H)2	C(CC[6]HH)(NCC)(O)	H(CC[6]CH)	C(C[6]C[6]2H)(CNO)(H)2	C(CC[6]HH)(NCC)(O)	H(CC[6]CH)	109.1550	0.000	1	109.1550	0.000	1	108.4679	0.838	62	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]2H)(CNO)(H)2	C(CC[6]HH)(NCH)(O)	H(CC[6]CH)	C(C[6]C[6]2H)(CNO)(H)2	C(CC[6]HH)(NCH)(O)	H(CC[6]CH)	108.7535	0.536	4	108.7535	0.288	4	108.4679	0.838	62	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]2H)(CNO)(H)2	C(CC[6]HH)(NC[6]H)(O)	H(CC[6]CH)	C(C[6]C[6]2H)(CNO)(H)2	C(CC[6]HH)(NC[6]H)(O)	H(CC[6]CH)	108.8585	0.036	2	108.8585	0.001	2	108.4679	0.838	62	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]2H)(CNO)(H)2	C(CC[6]HH)(NC[6a]H)(O)	H(CC[6]CH)	C(C[6]C[6]2H)(CNO)(H)2	C(CC[6]HH)(NC[6a]H)(O)	H(CC[6]CH)	108.6250	0.059	2	108.6250	0.004	2	108.4679	0.838	62	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]N[6]H)(CNO)(H)2	C(CC[6]HH)(NCH)(O)	H(CC[6]CH)	C(C[6]C[6]N[6]H)(CNO)(H)2	C(CC[6]HH)(NCH)(O)	H(CC[6]CH)	109.1283	0.356	3	109.1283	0.126	3	108.4679	0.838	62	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]N[6]H)(CNO)(H)2	C(CC[6]HH)(NHH)(O)	H(CC[6]CH)	C(C[6]C[6]N[6]H)(CNO)(H)2	C(CC[6]HH)(NHH)(O)	H(CC[6]CH)	109.1360	0.010	2	109.1360	0.000	2	108.4679	0.838	62	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]O[6]H)(CNO)(H)2	C(CC[6]HH)(NCH)(O)	H(CC[6]CH)	C(C[6]C[6]O[6]H)(CNO)(H)2	C(CC[6]HH)(NCH)(O)	H(CC[6]CH)	108.2789	0.749	8	108.2789	0.561	8	108.4679	0.838	62	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	Ge-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(GeC[6a]3)(CCH)(H)2	C(CGeHH)(CFF)(H)	H(CGeCH)	C(GeC[6a]3)(CCH)(H)2	C(CGeHH)(CFF)(H)	H(CGeCH)	108.3715	0.036	2	108.3715	0.001	2	108.3715	0.001	2	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NB[5]HH)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(NB[5]HH)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	109.1980	0.027	2	109.1980	0.001	2	109.3527	2.242	67	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NC3)(CCH)(H)2	C(CHHN)(CCH)(H)	H(CCHN)	C(NC3)(CCH)(H)2	C(CHHN)(CCH)(H)	H(CCHN)	108.8207	2.364	12	108.8207	5.586	12	109.3527	2.242	67	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NC3)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(NC3)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	110.5063	1.400	6	110.5063	1.959	6	109.3527	2.242	67	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NCCH)(CCH)(H)2	C(CHHN)(CCC)(H)	H(CCHN)	C(NCCH)(CCH)(H)2	C(CHHN)(CCC)(H)	H(CCHN)	108.9100	0.033	2	108.9100	0.001	2	109.3527	2.242	67	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NCCH)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(NCCH)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	109.0451	0.174	14	109.0451	0.030	14	109.3527	2.242	67	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NCCN)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(NCCN)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	109.0512	0.016	4	109.0512	0.000	4	109.3527	2.242	67	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NCHH)(CCH)(H)2	C(CHHN)(CCC)(H)	H(CCHN)	C(NCHH)(CCH)(H)2	C(CHHN)(CCC)(H)	H(CCHN)	108.3470	0.397	2	108.3470	0.158	2	109.3527	2.242	67	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NCHH)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(NCHH)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	109.2643	0.064	6	109.2643	0.004	6	109.3527	2.242	67	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NH3)(CCH)(H)2	C(CHHN)(CCC)(H)	H(CCHN)	C(NH3)(CCH)(H)2	C(CHHN)(CCC)(H)	H(CCHN)	109.4190	0.044	2	109.4190	0.002	2	109.3527	2.242	67	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NH3)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(NH3)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	109.7712	1.027	5	109.7712	1.054	5	109.3527	2.242	67	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NMoCC)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(NMoCC)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	108.3690	0.024	2	108.3690	0.001	2	109.3527	2.242	67	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NOsHH)(CCH)(H)2	C(CHHN)(CCH)(H)	H(CCHN)	C(NOsHH)(CCH)(H)2	C(CHHN)(CCH)(H)	H(CCHN)	109.5403	0.149	4	109.5403	0.022	4	109.3527	2.242	67	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NOsHH)(CCH)(H)2	C(CHHN)(COsH)(H)	H(CCHN)	C(NOsHH)(CCH)(H)2	C(CHHN)(COsH)(H)	H(CCHN)	114.4060	0.792	2	114.4060	0.627	2	109.3527	2.242	67	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NReCC)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(NReCC)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	108.5385	0.033	2	108.5385	0.001	2	109.3527	2.242	67	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(NRuHH)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	C(NRuHH)(CCH)(H)2	C(CHHN)(CHH)(H)	H(CCHN)	108.9645	0.056	2	108.9645	0.003	2	109.3527	2.242	67	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(NCHH)(CHN)(H)2	C(CHHN)(NCC)(H)	H(CCHN)	C(NCHH)(CHN)(H)2	C(CHHN)(NCC)(H)	H(CCHN)	112.5320	3.698	2	112.5320	13.676	2	110.5657	3.511	8	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(NCoHH)(CHN)(H)2	C(CHHN)(NCoC)(H)	H(CCHN)	C(NCoHH)(CHN)(H)2	C(CHHN)(NCoC)(H)	H(CCHN)	110.0037	0.395	4	110.0037	0.156	4	110.5657	3.511	8	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(NRuCC)(CHN)(H)2	C(CHHN)(NRuH)(H)	H(CCHN)	C(NRuCC)(CHN)(H)2	C(CHHN)(NRuH)(H)	H(CCHN)	109.7235	0.144	2	109.7235	0.021	2	110.5657	3.511	8	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NC3)(CNO)(H)2	C(CHHN)(NHH)(O)	H(CCHN)	C(NC3)(CNO)(H)2	C(CHHN)(NHH)(O)	H(CCHN)	108.8730	0.030	2	108.8730	0.001	2	109.5527	1.741	175	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NC3)(CNO)(H)2	C(CHHN)(NHN)(O)	H(CCHN)	C(NC3)(CNO)(H)2	C(CHHN)(NHN)(O)	H(CCHN)	108.8338	0.743	6	108.8338	0.552	6	109.5527	1.741	175	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NC3)(CNO)(H)2	C(CHHN)(NHO)(O)	H(CCHN)	C(NC3)(CNO)(H)2	C(CHHN)(NHO)(O)	H(CCHN)	110.0990	0.061	2	110.0990	0.004	2	109.5527	1.741	175	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NCCH)(CNO)(H)2	C(CHHN)(NHH)(O)	H(CCHN)	C(NCCH)(CNO)(H)2	C(CHHN)(NHH)(O)	H(CCHN)	108.8210	0.915	2	108.8210	0.837	2	109.5527	1.741	175	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NCHH)(CNO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	C(NCHH)(CNO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	110.0980	0.000	1	110.0980	0.000	1	109.5527	1.741	175	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NCoCC)(CNO)(H)2	C(CHHN)(NCoC)(O)	H(CCHN)	C(NCoCC)(CNO)(H)2	C(CHHN)(NCoC)(O)	H(CCHN)	109.4380	0.000	1	109.4380	0.000	1	109.5527	1.741	175	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NCoCC)(CNO)(H)2	C(CHHN)(NHH)(O)	H(CCHN)	C(NCoCC)(CNO)(H)2	C(CHHN)(NHH)(O)	H(CCHN)	108.4568	0.115	5	108.4568	0.013	5	109.5527	1.741	175	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NCuHH)(CNO)(H)2	C(CHHN)(NCuC)(O)	H(CCHN)	C(NCuHH)(CNO)(H)2	C(CHHN)(NCuC)(O)	H(CCHN)	109.2145	0.035	2	109.2145	0.001	2	109.5527	1.741	175	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NH3)(CNO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	C(NH3)(CNO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	109.6994	1.392	140	109.6994	1.936	140	109.5527	1.741	175	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NH3)(CNO)(H)2	C(CHHN)(NHH)(O)	H(CCHN)	C(NH3)(CNO)(H)2	C(CHHN)(NHH)(O)	H(CCHN)	111.1100	0.000	1	111.1100	0.000	1	109.5527	1.741	175	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NMoCH)(CNO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	C(NMoCH)(CNO)(H)2	C(CHHN)(NCH)(O)	H(CCHN)	109.8630	0.008	2	109.8630	0.000	2	109.5527	1.741	175	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NNiCC)(CNO)(H)2	C(CHHN)(NHH)(O)	H(CCHN)	C(NNiCC)(CNO)(H)2	C(CHHN)(NHH)(O)	H(CCHN)	108.4106	0.180	9	108.4106	0.033	9	109.5527	1.741	175	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(NReCH)(CNO)(H)2	C(CHHN)(NReC)(O)	H(CCHN)	C(NReCH)(CNO)(H)2	C(CHHN)(NReC)(O)	H(CCHN)	109.2205	0.069	2	109.2205	0.005	2	109.5527	1.741	175	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-3:O-1:	C-4:	C(NCoCC)(COO)(H)2	C(CHHN)(OCo2)(O)	H(CCHN)	C(NCoCC)(COO)(H)2	C(CHHN)(OCo2)(O)	H(CCHN)	108.9083	0.157	3	108.9083	0.025	3	109.2540	0.117	10	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N-4:C-3:H-1:H-1:	C-4:O-3:O-1:	C-4:	C(NMnCC)(COO)(H)2	C(CHHN)(OMn2)(O)	H(CCHN)	C(NMnCC)(COO)(H)2	C(CHHN)(OMn2)(O)	H(CCHN)	109.4021	0.286	7	109.4021	0.082	7	109.2540	0.117	10	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N[3x6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[3x6]C[6,6]3)(CCH)(H)2	C(CN[3x6]HH)(CHH)(H)	H(CN[3x6]CH)	C(N[3x6]C[6,6]3)(CCH)(H)2	C(CN[3x6]HH)(CHH)(H)	H(CN[3x6]CH)	108.6880	0.025	2	108.6880	0.001	2	108.6880	0.001	2	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5]2C)(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	C(N[5]C[5]2C)(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	108.8230	0.017	2	108.8230	0.000	2	108.9188	0.013	4	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[5]C[5]2C[6])(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	C(N[5]C[5]2C[6])(CCH)(H)2	C(CN[5]HH)(CHH)(H)	H(CN[5]CH)	109.0145	0.030	2	109.0145	0.001	2	108.9188	0.013	4	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N[5]-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:	C(N[5]C[5]2C)(CCO)(H)2	C(CN[5]HH)(CCH)(O)	H(CN[5]CH)	C(N[5]C[5]2C)(CCO)(H)2	C(CN[5]HH)(CCH)(O)	H(CN[5]CH)	108.5455	0.006	2	108.5455	0.000	2	108.5455	0.000	2	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]C[6,6]C[6]H)(CCH)(H)2	C(CN[6]HH)(CCC)(H)	H(CN[6]CH)	C(N[6]C[6,6]C[6]H)(CCH)(H)2	C(CN[6]HH)(CCC)(H)	H(CN[6]CH)	113.8850	1.328	2	113.8850	1.763	2	109.4132	2.466	43	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]C[6,6]C[6]H)(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	C(N[6]C[6,6]C[6]H)(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	108.7690	0.000	1	108.7690	0.000	1	109.4132	2.466	43	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]C[6]2C)(CCH)(H)2	C(CN[6]HH)(CCC)(H)	H(CN[6]CH)	C(N[6]C[6]2C)(CCH)(H)2	C(CN[6]HH)(CCC)(H)	H(CN[6]CH)	108.7030	0.025	2	108.7030	0.001	2	109.4132	2.466	43	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]C[6]2C)(CCH)(H)2	C(CN[6]HH)(CC[6a]H)(H)	H(CN[6]CH)	C(N[6]C[6]2C)(CCH)(H)2	C(CN[6]HH)(CC[6a]H)(H)	H(CN[6]CH)	106.7780	1.393	2	106.7780	1.940	2	109.4132	2.466	43	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]C[6]2C)(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	C(N[6]C[6]2C)(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	109.7733	2.265	7	109.7733	5.130	7	109.4132	2.466	43	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]C[6]2Cu)(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	C(N[6]C[6]2Cu)(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	108.6153	0.236	4	108.6153	0.056	4	109.4132	2.466	43	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]C[6]2H)(CCH)(H)2	C(CN[6]HH)(CC[6a]H)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CCH)(H)2	C(CN[6]HH)(CC[6a]H)(H)	H(CN[6]CH)	109.3012	0.267	15	109.3012	0.072	15	109.4132	2.466	43	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]C[6]2H)(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	108.9895	0.321	4	108.9895	0.103	4	109.4132	2.466	43	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]C[6]2N)(CCH)(H)2	C(CN[6]HH)(CCC)(H)	H(CN[6]CH)	C(N[6]C[6]2N)(CCH)(H)2	C(CN[6]HH)(CCC)(H)	H(CN[6]CH)	111.3160	0.434	2	111.3160	0.188	2	109.4132	2.466	43	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]C[6]2N)(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	C(N[6]C[6]2N)(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	109.1905	0.060	2	109.1905	0.004	2	109.4132	2.466	43	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	N[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(N[6]C[6]2Pd)(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	C(N[6]C[6]2Pd)(CCH)(H)2	C(CN[6]HH)(CHH)(H)	H(CN[6]CH)	108.9525	0.026	2	108.9525	0.001	2	109.4132	2.466	43	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(PBrCW)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	C(PBrCW)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	109.0330	0.105	2	109.0330	0.011	2	108.9817	0.480	52	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(PC3)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	C(PC3)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	108.9246	0.393	5	108.9246	0.154	5	108.9817	0.480	52	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(PCFW)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	C(PCFW)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	109.2840	0.006	2	109.2840	0.000	2	108.9817	0.480	52	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(PC[3x6]PdC)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	C(PC[3x6]PdC)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	109.3180	0.065	2	109.3180	0.004	2	108.9817	0.480	52	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(PC[5a]C[5]W)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	C(PC[5a]C[5]W)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	109.0285	0.026	2	109.0285	0.001	2	108.9817	0.480	52	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(PC[6a]2Co)(CCH)(H)2	C(CHHP)(CCH)(H)	H(CCHP)	C(PC[6a]2Co)(CCH)(H)2	C(CHHP)(CCH)(H)	H(CCHP)	109.0765	0.018	2	109.0765	0.000	2	108.9817	0.480	52	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(PC[6a]2Co)(CCH)(H)2	C(CHHP)(CCoH)(H)	H(CCHP)	C(PC[6a]2Co)(CCH)(H)2	C(CHHP)(CCoH)(H)	H(CCHP)	111.3850	0.055	2	111.3850	0.003	2	108.9817	0.480	52	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(PC[6a]2Cu)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	C(PC[6a]2Cu)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	109.0560	0.027	2	109.0560	0.001	2	108.9817	0.480	52	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(PC[6a]2Ni)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	C(PC[6a]2Ni)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	109.5260	0.839	2	109.5260	0.703	2	108.9817	0.480	52	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(PC[6a]2Pt)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	C(PC[6a]2Pt)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	108.2740	0.547	3	108.2740	0.299	3	108.9817	0.480	52	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(PC[6a]RuC)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	C(PC[6a]RuC)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	108.4035	0.173	4	108.4035	0.030	4	108.9817	0.480	52	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(PClCW)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	C(PClCW)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	109.0795	0.060	2	109.0795	0.004	2	108.9817	0.480	52	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(PFeCC)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	C(PFeCC)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	108.3822	0.106	4	108.3822	0.011	4	108.9817	0.480	52	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(PNiCC)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	C(PNiCC)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	108.6432	0.033	4	108.6432	0.001	4	108.9817	0.480	52	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(POOW)(CCH)(H)2	C(CHHP)(CCH)(H)	H(CCHP)	C(POOW)(CCH)(H)2	C(CHHP)(CCH)(H)	H(CCHP)	109.7678	0.164	4	109.7678	0.027	4	108.9817	0.480	52	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(PPtCC)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	C(PPtCC)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	109.2395	0.080	4	109.2395	0.006	4	108.9817	0.480	52	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(PRhCC)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	C(PRhCC)(CCH)(H)2	C(CHHP)(CHH)(H)	H(CCHP)	108.3808	0.066	6	108.3808	0.004	6	108.9817	0.480	52	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P-4:C-3:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(PC[6]2Fe)(CHN)(H)2	C(CHHP)(NFeC)(H)	H(CCHP)	C(PC[6]2Fe)(CHN)(H)2	C(CHHP)(NFeC)(H)	H(CCHP)	109.9979	0.240	14	109.9979	0.058	14	109.9119	0.200	56	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P-4:C-3:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(PC[6]2Ni)(CHN)(H)2	C(CHHP)(NNiC)(H)	H(CCHP)	C(PC[6]2Ni)(CHN)(H)2	C(CHHP)(NNiC)(H)	H(CCHP)	110.8503	0.073	6	110.8503	0.005	6	109.9119	0.200	56	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P-4:C-3:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(PC[6a]2Fe)(CHN)(H)2	C(CHHP)(NFeC)(H)	H(CCHP)	C(PC[6a]2Fe)(CHN)(H)2	C(CHHP)(NFeC)(H)	H(CCHP)	109.6638	0.316	25	109.6638	0.100	25	109.9119	0.200	56	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P-4:C-3:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(PCoCC)(CHN)(H)2	C(CHHP)(NCoC)(H)	H(CCHP)	C(PCoCC)(CHN)(H)2	C(CHHP)(NCoC)(H)	H(CCHP)	109.5443	0.032	3	109.5443	0.001	3	109.9119	0.200	56	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P-4:C-3:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(PFeCC)(CHN)(H)2	C(CHHP)(NFeC)(H)	H(CCHP)	C(PFeCC)(CHN)(H)2	C(CHHP)(NFeC)(H)	H(CCHP)	110.0762	0.208	6	110.0762	0.043	6	109.9119	0.200	56	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P-4:C-3:H-1:H-1:	C-4:N-3:H-1:	C-4:	C(PRuCC)(CHN)(H)2	C(CHHP)(NRuC)(H)	H(CCHP)	C(PRuCC)(CHN)(H)2	C(CHHP)(NRuC)(H)	H(CCHP)	109.6550	0.028	2	109.6550	0.001	2	109.9119	0.200	56	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(PC[6a]2O)(CNO)(H)2	C(CHHP)(NCH)(O)	H(CCHP)	C(PC[6a]2O)(CNO)(H)2	C(CHHP)(NCH)(O)	H(CCHP)	108.9558	0.733	12	108.9558	0.537	12	108.9558	0.537	12	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P[4]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(P[4]C[6a]C[4]2)(CCH)(H)2	C(CP[4]HH)(CHH)(H)	H(CP[4]CH)	C(P[4]C[6a]C[4]2)(CCH)(H)2	C(CP[4]HH)(CHH)(H)	H(CP[4]CH)	109.7280	0.000	1	109.7280	0.000	1	109.7280	0.000	1	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	P[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(P[6]C[6,6]O[6]W)(CCH)(H)2	C(CP[6]HH)(CC[6]H)(H)	H(CP[6]CH)	C(P[6]C[6,6]O[6]W)(CCH)(H)2	C(CP[6]HH)(CC[6]H)(H)	H(CP[6]CH)	106.9470	0.000	1	106.9470	0.000	1	106.9470	0.000	1	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	S-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SCOO)(CCH)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	C(SCOO)(CCH)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	108.6905	0.011	2	108.6905	0.000	2	109.2505	0.067	13	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	S-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SC[5a]OO)(CCH)(H)2	C(CHHS)(CCC)(H)	H(CCHS)	C(SC[5a]OO)(CCH)(H)2	C(CHHS)(CCC)(H)	H(CCHS)	109.3838	0.058	8	109.3838	0.003	8	109.2505	0.067	13	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	S-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SO3)(CCH)(H)2	C(CHHS)(CCH)(H)	H(CCHS)	C(SO3)(CCH)(H)2	C(CHHS)(CCH)(H)	H(CCHS)	109.2140	0.000	1	109.2140	0.000	1	109.2505	0.067	13	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	S-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SO3)(CCH)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	C(SO3)(CCH)(H)2	C(CHHS)(CHH)(H)	H(CCHS)	109.2960	0.048	2	109.2960	0.002	2	109.2505	0.067	13	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	S-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(SC[6a]OO)(CNO)(H)2	C(CHHS)(NCC)(O)	H(CCHS)	C(SC[6a]OO)(CNO)(H)2	C(CHHS)(NCC)(O)	H(CCHS)	112.2685	5.089	2	112.2685	25.898	2	110.2593	14.016	4	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	S-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(SO3)(CNO)(H)2	C(CHHS)(NCH)(O)	H(CCHS)	C(SO3)(CNO)(H)2	C(CHHS)(NCH)(O)	H(CCHS)	108.2500	0.048	2	108.2500	0.002	2	110.2593	14.016	4	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	Si-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SiC[3x3,4,3x5,14x6]CC)(CCH)(H)2	C(CSiHH)(CCH)(H)	H(CSiCH)	C(SiC[3x3,4,3x5,14x6]CC)(CCH)(H)2	C(CSiHH)(CCH)(H)	H(CSiCH)	109.0090	0.025	2	109.0090	0.001	2	109.0357	2.270	29	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	Si-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SiC[5]CC)(CCH)(H)2	C(CSiHH)(CCH)(H)	H(CSiCH)	C(SiC[5]CC)(CCH)(H)2	C(CSiHH)(CCH)(H)	H(CSiCH)	108.9699	2.559	10	108.9699	6.548	10	109.0357	2.270	29	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	Si-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SiC[5]CC)(CCH)(H)2	C(CSiHH)(CHH)(H)	H(CSiCH)	C(SiC[5]CC)(CCH)(H)2	C(CSiHH)(CHH)(H)	H(CSiCH)	109.0338	0.422	6	109.0338	0.178	6	109.0357	2.270	29	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	Si-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SiC[5x3,5x5,20x6]CC)(CCH)(H)2	C(CSiHH)(CHH)(H)	H(CSiCH)	C(SiC[5x3,5x5,20x6]CC)(CCH)(H)2	C(CSiHH)(CHH)(H)	H(CSiCH)	109.1000	0.000	1	109.1000	0.000	1	109.0357	2.270	29	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	Si-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SiC[6a]2C)(CCH)(H)2	C(CSiHH)(CHH)(H)	H(CSiCH)	C(SiC[6a]2C)(CCH)(H)2	C(CSiHH)(CHH)(H)	H(CSiCH)	108.9528	0.276	6	108.9528	0.076	6	109.0357	2.270	29	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	Si-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SiC[6a]3)(CCH)(H)2	C(CSiHH)(CHH)(H)	H(CSiCH)	C(SiC[6a]3)(CCH)(H)2	C(CSiHH)(CHH)(H)	H(CSiCH)	108.6185	0.043	2	108.6185	0.002	2	109.0357	2.270	29	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	Si-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(SiC[6a]FF)(CCH)(H)2	C(CSiHH)(CHH)(H)	H(CSiCH)	C(SiC[6a]FF)(CCH)(H)2	C(CSiHH)(CHH)(H)	H(CSiCH)	110.0300	0.966	2	110.0300	0.933	2	109.0357	2.270	29	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	Si[4]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(Si[4]N[4]2N)(CCH)(H)2	C(CSi[4]HH)(CCH)(H)	H(CSi[4]CH)	C(Si[4]N[4]2N)(CCH)(H)2	C(CSi[4]HH)(CCH)(H)	H(CSi[4]CH)	108.9885	0.025	2	108.9885	0.001	2	108.9885	0.001	2	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:1:	4:	Si[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(Si[6]Si[6]2C)(CCH)(H)2	C(CSi[6]HH)(CHH)(H)	H(CSi[6]CH)	C(Si[6]Si[6]2C)(CCH)(H)2	C(CSi[6]HH)(CHH)(H)	H(CSi[6]CH)	108.7846	0.203	9	108.7846	0.041	9	108.7846	0.041	9	108.9600	1.132	4911	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(CCCH)(CCC)(H)2	C(CCHH)(CHH)(CN)	H(CCCH)	C(CCCH)(CCC)(H)2	C(CCHH)(CHH)(CN)	H(CCCH)	109.0451	0.132	7	109.0451	0.018	7	108.8178	1.507	37	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(CCCN)(CCC)(H)2	C(CCHH)(CFF)(CC)	H(CCCH)	C(CCCN)(CCC)(H)2	C(CCHH)(CFF)(CC)	H(CCCH)	109.2670	0.048	2	109.2670	0.002	2	108.8178	1.507	37	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CBr2)(CC)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CBr2)(CC)	H(CCCH)	108.5180	0.338	4	108.5180	0.114	4	108.8178	1.507	37	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(CC)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(CC)	H(CCCH)	105.5425	0.012	2	105.5425	0.000	2	108.8178	1.507	37	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(CN)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(CN)	H(CCCH)	109.0480	0.011	2	109.0480	0.000	2	108.8178	1.507	37	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CCS)(CN)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCS)(CN)	H(CCCH)	108.8105	0.840	4	108.8105	0.705	4	108.8178	1.507	37	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CHH)(CC)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CHH)(CC)	H(CCCH)	108.9050	0.064	2	108.9050	0.004	2	108.8178	1.507	37	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CNS)(CN)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CNS)(CN)	H(CCCH)	109.1980	0.018	2	109.1980	0.000	2	108.8178	1.507	37	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(COO)(CC)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)(COO)(CC)	H(CCCH)	107.9920	0.157	4	107.9920	0.025	4	108.8178	1.507	37	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(CCHO)(CCC)(H)2	C(CCHH)(CNO)(CN)	H(CCCH)	C(CCHO)(CCC)(H)2	C(CCHH)(CNO)(CN)	H(CCCH)	112.2395	1.251	2	112.2395	1.565	2	108.8178	1.507	37	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(CH3)(CCC)(H)2	C(CCHH)(CCH)(CC)	H(CCCH)	C(CH3)(CCC)(H)2	C(CCHH)(CCH)(CC)	H(CCCH)	108.3365	0.009	2	108.3365	0.000	2	108.8178	1.507	37	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(CN[5]HH)(CCC)(H)2	C(CCHH)(CHH)(CN)	H(CCCH)	C(CN[5]HH)(CCC)(H)2	C(CCHH)(CHH)(CN)	H(CCCH)	109.1465	0.020	4	109.1465	0.000	4	108.8178	1.507	37	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCHH)(CCN)(H)2	C(CCHH)(CCH)(NN)	H(CCCH)	C(CCHH)(CCN)(H)2	C(CCHH)(CCH)(NN)	H(CCCH)	109.2265	0.005	2	109.2265	0.000	2	108.9027	0.611	40	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCHH)(CCN)(H)2	C(CCHH)(CCI)(NN)	H(CCCH)	C(CCHH)(CCN)(H)2	C(CCHH)(CCI)(NN)	H(CCCH)	109.2800	0.024	2	109.2800	0.001	2	108.9027	0.611	40	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCHH)(CCN)(H)2	C(CCHH)(CCN)(NO)	H(CCCH)	C(CCHH)(CCN)(H)2	C(CCHH)(CCN)(NO)	H(CCCH)	108.6763	1.658	6	108.6763	2.749	6	108.9027	0.611	40	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCHH)(CCN)(H)2	C(CCHH)(CCO)(NO)	H(CCCH)	C(CCHH)(CCN)(H)2	C(CCHH)(CCO)(NO)	H(CCCH)	109.3320	0.016	2	109.3320	0.000	2	108.9027	0.611	40	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCHH)(CCN)(H)2	C(CCHH)(CCS)(NO)	H(CCCH)	C(CCHH)(CCN)(H)2	C(CCHH)(CCS)(NO)	H(CCCH)	108.9890	0.300	4	108.9890	0.090	4	108.9027	0.611	40	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCHH)(CCN)(H)2	C(CCHH)(CClN)(NO)	H(CCCH)	C(CCHH)(CCN)(H)2	C(CCHH)(CClN)(NO)	H(CCCH)	109.3480	0.167	4	109.3480	0.028	4	108.9027	0.611	40	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCHH)(CCN)(H)2	C(CCHH)(CNN)(NO)	H(CCCH)	C(CCHH)(CCN)(H)2	C(CCHH)(CNN)(NO)	H(CCCH)	109.2090	0.000	1	109.2090	0.000	1	108.9027	0.611	40	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CCHH)(CCN)(H)2	C(CCHH)(COO)(NN)	H(CCCH)	C(CCHH)(CCN)(H)2	C(CCHH)(COO)(NN)	H(CCCH)	108.3070	0.674	6	108.3070	0.454	6	108.9027	0.611	40	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CC[5a]C[6a]H)(CCN)(H)2	C(CCHH)(COO)(NO)	H(CCCH)	C(CC[5a]C[6a]H)(CCN)(H)2	C(CCHH)(COO)(NO)	H(CCCH)	109.1058	0.750	4	109.1058	0.563	4	108.9027	0.611	40	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CH3)(CCN)(H)2	C(CCHH)(CCH)(NC)	H(CCCH)	C(CH3)(CCN)(H)2	C(CCHH)(CCH)(NC)	H(CCCH)	108.6232	0.116	4	108.6232	0.013	4	108.9027	0.611	40	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CH3)(CCN)(H)2	C(CCHH)(CCN)(NMo)	H(CCCH)	C(CH3)(CCN)(H)2	C(CCHH)(CCN)(NMo)	H(CCCH)	108.4870	0.061	2	108.4870	0.004	2	108.9027	0.611	40	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CH3)(CCN)(H)2	C(CCHH)(CCN)(NN)	H(CCCH)	C(CH3)(CCN)(H)2	C(CCHH)(CCN)(NN)	H(CCCH)	109.1480	0.000	1	109.1480	0.000	1	108.9027	0.611	40	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(CHHN)(CCN)(H)2	C(CCHH)(CHO)(NO)	H(CCCH)	C(CHHN)(CCN)(H)2	C(CCHH)(CHO)(NO)	H(CCCH)	109.4685	0.021	2	109.4685	0.000	2	108.9027	0.611	40	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCCH)(CCO)(H)2	C(CCHH)(CCC)(OPd)	H(CCCH)	C(CCCH)(CCO)(H)2	C(CCHH)(CCC)(OPd)	H(CCCH)	108.4650	0.193	4	108.4650	0.037	4	108.8384	0.364	25	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCHH)(CCO)(H)2	C(CCHH)(CCC)(OSi)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CCHH)(CCC)(OSi)	H(CCCH)	108.1000	0.004	2	108.1000	0.000	2	108.8384	0.364	25	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCHH)(CCO)(H)2	C(CCHH)(CCH)(OC)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CCHH)(CCH)(OC)	H(CCCH)	108.5625	0.313	4	108.5625	0.098	4	108.8384	0.364	25	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCHH)(CCO)(H)2	C(CCHH)(CCH)(OIr)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CCHH)(CCH)(OIr)	H(CCCH)	109.4160	0.100	2	109.4160	0.010	2	108.8384	0.364	25	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CCHH)(CCO)(H)2	C(CCHH)(CHI)(OS)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CCHH)(CHI)(OS)	H(CCCH)	108.8853	0.049	3	108.8853	0.002	3	108.8384	0.364	25	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CC[6a]HH)(CCO)(H)2	C(CCHH)(CCC)(OC)	H(CCCH)	C(CC[6a]HH)(CCO)(H)2	C(CCHH)(CCC)(OC)	H(CCCH)	108.5440	0.038	2	108.5440	0.001	2	108.8384	0.364	25	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CC[6a]HH)(CCO)(H)2	C(CCHH)(CCH)(OC)	H(CCCH)	C(CC[6a]HH)(CCO)(H)2	C(CCHH)(CCH)(OC)	H(CCCH)	108.6200	0.021	2	108.6200	0.000	2	108.8384	0.364	25	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CC[6a]HO)(CCO)(H)2	C(CCHH)(CCH)(OC)	H(CCCH)	C(CC[6a]HO)(CCO)(H)2	C(CCHH)(CCH)(OC)	H(CCCH)	109.0820	0.049	2	109.0820	0.002	2	108.8384	0.364	25	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CH3)(CCO)(H)2	C(CCHH)(CCH)(OIr)	H(CCCH)	C(CH3)(CCO)(H)2	C(CCHH)(CCH)(OIr)	H(CCCH)	110.4630	0.134	2	110.4630	0.018	2	108.8384	0.364	25	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(CH3)(CCO)(H)2	C(CCHH)(CCH)(ORh)	H(CCCH)	C(CH3)(CCO)(H)2	C(CCHH)(CCH)(ORh)	H(CCCH)	108.8715	0.023	2	108.8715	0.001	2	108.8384	0.364	25	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:S-2:	C-4:	C(CCHH)(CCS)(H)2	C(CCHH)(CCC)(SC)	H(CCCH)	C(CCHH)(CCS)(H)2	C(CCHH)(CCC)(SC)	H(CCCH)	108.9805	0.583	4	108.9805	0.340	4	108.9805	0.340	4	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:N-2:	C-4:	C(CCHH)(CNN)(H)2	C(CCHH)(NCC)(NC)	H(CCCH)	C(CCHH)(CNN)(H)2	C(CCHH)(NCC)(NC)	H(CCCH)	109.5500	0.007	2	109.5500	0.000	2	108.9421	0.200	49	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:N-2:	C-4:	C(CCHH)(CNN)(H)2	C(CCHH)(NHH)(NO)	H(CCCH)	C(CCHH)(CNN)(H)2	C(CCHH)(NHH)(NO)	H(CCCH)	108.6907	0.351	15	108.6907	0.123	15	108.9421	0.200	49	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:N-2:	C-4:	C(CCHH)(CNN)(H)2	C(CCHH)(NOO)(NN)	H(CCCH)	C(CCHH)(CNN)(H)2	C(CCHH)(NOO)(NN)	H(CCCH)	109.0970	0.052	2	109.0970	0.003	2	108.9421	0.200	49	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:N-2:	C-4:	C(CCHH)(CNN)(H)2	C(CCHH)(NOU)(NH)	H(CCCH)	C(CCHH)(CNN)(H)2	C(CCHH)(NOU)(NH)	H(CCCH)	108.8570	0.006	2	108.8570	0.000	2	108.9421	0.200	49	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:N-2:	C-4:	C(CH3)(CNN)(H)2	C(CCHH)(NPtH)(NC)	H(CCCH)	C(CH3)(CNN)(H)2	C(CCHH)(NPtH)(NC)	H(CCCH)	108.9455	0.582	17	108.9455	0.339	17	108.9421	0.200	49	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:N-2:	C-4:	C(CH3)(CNN)(H)2	C(CCHH)(NPtH)(NP)	H(CCCH)	C(CH3)(CNN)(H)2	C(CCHH)(NPtH)(NP)	H(CCCH)	109.0404	0.091	5	109.0404	0.008	5	108.9421	0.200	49	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:N-2:	C-4:	C(CH3)(CNN)(H)2	C(CCHH)(NPtH)(NS)	H(CCCH)	C(CH3)(CNN)(H)2	C(CCHH)(NPtH)(NS)	H(CCCH)	109.3115	0.030	2	109.3115	0.001	2	108.9421	0.200	49	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:N-2:	C-4:	C(CHHS)(CNN)(H)2	C(CCHH)(NHH)(NS)	H(CCCH)	C(CHHS)(CNN)(H)2	C(CCHH)(NHH)(NS)	H(CCCH)	109.2240	0.111	4	109.2240	0.012	4	108.9421	0.200	49	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CCHH)(CNO)(H)2	C(CCHH)(NCC)(OMg)	H(CCCH)	C(CCHH)(CNO)(H)2	C(CCHH)(NCC)(OMg)	H(CCCH)	107.2530	1.247	4	107.2530	1.556	4	108.9088	1.608	145	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CCHH)(CNO)(H)2	C(CCHH)(NCC)(OU)	H(CCCH)	C(CCHH)(CNO)(H)2	C(CCHH)(NCC)(OU)	H(CCCH)	109.7440	0.027	2	109.7440	0.001	2	108.9088	1.608	145	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CCHH)(CNO)(H)2	C(CCHH)(NCO)(OFe)	H(CCCH)	C(CCHH)(CNO)(H)2	C(CCHH)(NCO)(OFe)	H(CCCH)	108.7927	0.401	4	108.7927	0.161	4	108.9088	1.608	145	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CCHH)(CNO)(H)2	C(CCHH)(NHN)(OFe)	H(CCCH)	C(CCHH)(CNO)(H)2	C(CCHH)(NHN)(OFe)	H(CCCH)	109.3577	0.325	4	109.3577	0.105	4	108.9088	1.608	145	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CCHH)(CNO)(H)2	C(CCHH)(NHN)(ONi)	H(CCCH)	C(CCHH)(CNO)(H)2	C(CCHH)(NHN)(ONi)	H(CCCH)	108.7834	0.222	9	108.7834	0.049	9	108.9088	1.608	145	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CCHH)(CNO)(H)2	C(CCHH)(NHN)(OZn)	H(CCCH)	C(CCHH)(CNO)(H)2	C(CCHH)(NHN)(OZn)	H(CCCH)	109.6107	0.160	4	109.6107	0.026	4	108.9088	1.608	145	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CCHH)(CNO)(H)2	C(CCHH)(NRhC)(ORh)	H(CCCH)	C(CCHH)(CNO)(H)2	C(CCHH)(NRhC)(ORh)	H(CCCH)	108.7616	2.041	24	108.7616	4.167	24	108.9088	1.608	145	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CC[5]2H)(CNO)(H)2	C(CCHH)(NCH)(OFe)	H(CCCH)	C(CC[5]2H)(CNO)(H)2	C(CCHH)(NCH)(OFe)	H(CCCH)	108.0765	0.028	2	108.0765	0.001	2	108.9088	1.608	145	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CC[5]CC)(CNO)(H)2	C(CCHH)(NCH)(OTi)	H(CCCH)	C(CC[5]CC)(CNO)(H)2	C(CCHH)(NCH)(OTi)	H(CCCH)	109.6058	0.129	4	109.6058	0.017	4	108.9088	1.608	145	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CC[6a]HH)(CNO)(H)2	C(CCHH)(NHH)(OPd)	H(CCCH)	C(CC[6a]HH)(CNO)(H)2	C(CCHH)(NHH)(OPd)	H(CCCH)	109.2455	0.016	2	109.2455	0.000	2	108.9088	1.608	145	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CClHH)(CNO)(H)2	C(CCHH)(NHH)(OSn)	H(CCCH)	C(CClHH)(CNO)(H)2	C(CCHH)(NHH)(OSn)	H(CCCH)	108.9800	0.028	2	108.9800	0.001	2	108.9088	1.608	145	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CFe2C)(CNO)(H)2	C(CCHH)(NCH)(OFe)	H(CCCH)	C(CFe2C)(CNO)(H)2	C(CCHH)(NCH)(OFe)	H(CCCH)	109.9985	0.022	2	109.9985	0.000	2	108.9088	1.608	145	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CH3)(CNO)(H)2	C(CCHH)(NCC)(OH)	H(CCCH)	C(CH3)(CNO)(H)2	C(CCHH)(NCC)(OH)	H(CCCH)	109.1855	0.028	2	109.1855	0.001	2	108.9088	1.608	145	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CH3)(CNO)(H)2	C(CCHH)(NPtH)(OC)	H(CCCH)	C(CH3)(CNO)(H)2	C(CCHH)(NPtH)(OC)	H(CCCH)	108.1252	1.947	8	108.1252	3.791	8	108.9088	1.608	145	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CH3)(CNO)(H)2	C(CCHH)(NPtH)(OH)	H(CCCH)	C(CH3)(CNO)(H)2	C(CCHH)(NPtH)(OH)	H(CCCH)	109.2638	0.106	4	109.2638	0.011	4	108.9088	1.608	145	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CH3)(CNO)(H)2	C(CCHH)(NPtH)(ON)	H(CCCH)	C(CH3)(CNO)(H)2	C(CCHH)(NPtH)(ON)	H(CCCH)	109.4038	1.230	36	109.4038	1.512	36	108.9088	1.608	145	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CHHN)(CNO)(H)2	C(CCHH)(NHH)(OCr)	H(CCCH)	C(CHHN)(CNO)(H)2	C(CCHH)(NHH)(OCr)	H(CCCH)	108.0987	0.161	3	108.0987	0.026	3	108.9088	1.608	145	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CHHN)(CNO)(H)2	C(CCHH)(NHH)(OCu)	H(CCCH)	C(CHHN)(CNO)(H)2	C(CCHH)(NHH)(OCu)	H(CCCH)	108.3435	0.841	2	108.3435	0.707	2	108.9088	1.608	145	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CHHN)(CNO)(H)2	C(CCHH)(NHH)(ONi)	H(CCCH)	C(CHHN)(CNO)(H)2	C(CCHH)(NHH)(ONi)	H(CCCH)	108.4284	0.696	7	108.4284	0.484	7	108.9088	1.608	145	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CN[5]HH)(CNO)(H)2	C(CCHH)(NHH)(OCu)	H(CCCH)	C(CN[5]HH)(CNO)(H)2	C(CCHH)(NHH)(OCu)	H(CCCH)	108.5895	0.094	4	108.5895	0.009	4	108.9088	1.608	145	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CN[6]CH)(CNO)(H)2	C(CCHH)(NHH)(OCu)	H(CCCH)	C(CN[6]CH)(CNO)(H)2	C(CCHH)(NHH)(OCu)	H(CCCH)	108.2450	0.461	8	108.2450	0.212	8	108.9088	1.608	145	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(CSnHH)(CNO)(H)2	C(CCHH)(NHH)(OSn)	H(CCCH)	C(CSnHH)(CNO)(H)2	C(CCHH)(NHH)(OSn)	H(CCCH)	109.0764	0.246	8	109.0764	0.060	8	108.9088	1.608	145	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:S-2:	C-4:	C(CCHH)(CNS)(H)2	C(CCHH)(NCH)(SHg)	H(CCCH)	C(CCHH)(CNS)(H)2	C(CCHH)(NCH)(SHg)	H(CCCH)	108.8858	0.248	4	108.8858	0.061	4	108.8987	1.247	14	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:S-2:	C-4:	C(CCHH)(CNS)(H)2	C(CCHH)(NCrC)(SPt)	H(CCCH)	C(CCHH)(CNS)(H)2	C(CCHH)(NCrC)(SPt)	H(CCCH)	111.2435	0.473	2	111.2435	0.224	2	108.8987	1.247	14	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:S-2:	C-4:	C(CH3)(CNS)(H)2	C(CCHH)(NPtH)(SC)	H(CCCH)	C(CH3)(CNS)(H)2	C(CCHH)(NPtH)(SC)	H(CCCH)	108.3190	0.550	8	108.3190	0.303	8	108.8987	1.247	14	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-3:O-2:	C-4:	C(CH3)(COO)(H)2	C(CCHH)(ORu2)(ORu)	H(CCCH)	C(CH3)(COO)(H)2	C(CCHH)(ORu2)(ORu)	H(CCCH)	109.8300	0.030	2	109.8300	0.001	2	108.8651	0.590	8	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-3:O-2:	C-4:	C(CHHN)(COO)(H)2	C(CCHH)(ONi2)(ONi)	H(CCCH)	C(CHHN)(COO)(H)2	C(CCHH)(ONi2)(ONi)	H(CCCH)	108.1975	0.265	4	108.1975	0.070	4	108.8651	0.590	8	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C-4:C-3:H-1:H-1:	C-4:O-3:O-2:	C-4:	C(CHHP)(COO)(H)2	C(CCHH)(OCd2)(OZn)	H(CCCH)	C(CHHP)(COO)(H)2	C(CCHH)(OCd2)(OZn)	H(CCCH)	109.2355	0.050	2	109.2355	0.003	2	108.8651	0.590	8	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C[3x6]-4:C-3:H-1:H-1:	C-4:C[5]-3:O-2:	C-4:	C(C[3x6]C[6,6]3)(CC[5]O)(H)2	C(CC[3x6]HH)(C[5]C[5]2)(OH)	H(CC[3x6]CH)	C(C[3x6]C[6,6]3)(CC[5]O)(H)2	C(CC[3x6]HH)(C[5]C[5]2)(OH)	H(CC[3x6]CH)	108.2585	0.013	2	108.2585	0.000	2	108.2585	0.000	2	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:C-2:	C-4:	C(C[5]C[5,6a]O[5]C)(CCC)(H)2	C(CC[5]HH)(CC[6a]H)(CN)	H(CC[5]CH)	C(C[5]C[5,6a]O[5]C)(CCC)(H)2	C(CC[5]HH)(CC[6a]H)(CN)	H(CC[5]CH)	108.7843	0.080	6	108.7843	0.006	6	108.7843	0.006	6	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(C[5]C[5,6a]C[5]H)(CCN)(H)2	C(CC[5]HH)(COO)(NO)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]H)(CCN)(H)2	C(CC[5]HH)(COO)(NO)	H(CC[5]CH)	109.1385	0.011	2	109.1385	0.000	2	109.2682	0.023	4	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(C[5]C[5]2Hf)(CCN)(H)2	C(CC[5]HH)(CHfN)(NC)	H(CC[5]CH)	C(C[5]C[5]2Hf)(CCN)(H)2	C(CC[5]HH)(CHfN)(NC)	H(CC[5]CH)	109.3980	0.021	2	109.3980	0.000	2	109.2682	0.023	4	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(C[5]C[5,5]C[5]H)(CCO)(H)2	C(CC[5]HH)(CCO)(OH)	H(CC[5]CH)	C(C[5]C[5,5]C[5]H)(CCO)(H)2	C(CC[5]HH)(CCO)(OH)	H(CC[5]CH)	108.2770	0.016	2	108.2770	0.000	2	108.2907	1.614	6	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(C[5]C[5,6a]2C)(CCO)(H)2	C(CC[5]HH)(CCH)(OIr)	H(CC[5]CH)	C(C[5]C[5,6a]2C)(CCO)(H)2	C(CC[5]HH)(CCH)(OIr)	H(CC[5]CH)	107.0615	0.497	2	107.0615	0.247	2	108.2907	1.614	6	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(C[5]C[5]2H)(CCO)(H)2	C(CC[5]HH)(CCH)(OSi)	H(CC[5]CH)	C(C[5]C[5]2H)(CCO)(H)2	C(CC[5]HH)(CCH)(OSi)	H(CC[5]CH)	109.5335	1.309	2	109.5335	1.713	2	108.2907	1.614	6	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:N-2:	C-4:	C(C[6]C[6]2H)(CCN)(H)2	C(CC[6]HH)(CCO)(NO)	H(CC[6]CH)	C(C[6]C[6]2H)(CCN)(H)2	C(CC[6]HH)(CCO)(NO)	H(CC[6]CH)	108.9458	0.101	6	108.9458	0.010	6	108.9458	0.010	6	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(C[6]C[5]C[6]2)(CNO)(H)2	C(CC[6]HH)(NCH)(OTi)	H(CC[6]CH)	C(C[6]C[5]C[6]2)(CNO)(H)2	C(CC[6]HH)(NCH)(OTi)	H(CC[6]CH)	109.3675	0.037	2	109.3675	0.001	2	109.3675	0.001	2	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(NC[6a]PdC)(CNO)(H)2	C(CHHN)(NCC)(OPd)	H(CCHN)	C(NC[6a]PdC)(CNO)(H)2	C(CHHN)(NCC)(OPd)	H(CCHN)	108.9405	0.192	8	108.9405	0.037	8	109.5103	0.572	70	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(NCdCC)(CNO)(H)2	C(CHHN)(NCH)(OCd)	H(CCHN)	C(NCdCC)(CNO)(H)2	C(CHHN)(NCH)(OCd)	H(CCHN)	109.8310	0.081	3	109.8310	0.007	3	109.5103	0.572	70	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(NCdCC)(CNO)(H)2	C(CHHN)(NHH)(OCd)	H(CCHN)	C(NCdCC)(CNO)(H)2	C(CHHN)(NHH)(OCd)	H(CCHN)	109.7840	0.013	2	109.7840	0.000	2	109.5103	0.572	70	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(NCoCC)(CNO)(H)2	C(CHHN)(NCH)(OCo)	H(CCHN)	C(NCoCC)(CNO)(H)2	C(CHHN)(NCH)(OCo)	H(CCHN)	109.9770	0.038	2	109.9770	0.001	2	109.5103	0.572	70	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(NCoCC)(CNO)(H)2	C(CHHN)(NHH)(OCo)	H(CCHN)	C(NCoCC)(CNO)(H)2	C(CHHN)(NHH)(OCo)	H(CCHN)	109.4810	0.362	7	109.4810	0.131	7	109.5103	0.572	70	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(NCoHH)(CNO)(H)2	C(CHHN)(NHH)(OCo)	H(CCHN)	C(NCoHH)(CNO)(H)2	C(CHHN)(NHH)(OCo)	H(CCHN)	109.3908	0.114	5	109.3908	0.013	5	109.5103	0.572	70	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(NCuCC)(CNO)(H)2	C(CHHN)(NCC)(OCu)	H(CCHN)	C(NCuCC)(CNO)(H)2	C(CHHN)(NCC)(OCu)	H(CCHN)	109.8680	0.058	2	109.8680	0.003	2	109.5103	0.572	70	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(NCuHH)(CNO)(H)2	C(CHHN)(NCH)(OCu)	H(CCHN)	C(NCuHH)(CNO)(H)2	C(CHHN)(NCH)(OCu)	H(CCHN)	112.4210	1.054	2	112.4210	1.110	2	109.5103	0.572	70	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(NCuHH)(CNO)(H)2	C(CHHN)(NHH)(OCu)	H(CCHN)	C(NCuHH)(CNO)(H)2	C(CHHN)(NHH)(OCu)	H(CCHN)	107.7725	2.351	2	107.7725	5.528	2	109.5103	0.572	70	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(NFeCC)(CNO)(H)2	C(CHHN)(NCC)(OFe)	H(CCHN)	C(NFeCC)(CNO)(H)2	C(CHHN)(NCC)(OFe)	H(CCHN)	109.9405	0.021	4	109.9405	0.000	4	109.5103	0.572	70	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(NMnCC)(CNO)(H)2	C(CHHN)(NHH)(OMn)	H(CCHN)	C(NMnCC)(CNO)(H)2	C(CHHN)(NHH)(OMn)	H(CCHN)	109.7480	0.040	3	109.7480	0.002	3	109.5103	0.572	70	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(NNiCC)(CNO)(H)2	C(CHHN)(NHH)(ONi)	H(CCHN)	C(NNiCC)(CNO)(H)2	C(CHHN)(NHH)(ONi)	H(CCHN)	109.5351	0.357	12	109.5351	0.128	12	109.5103	0.572	70	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(NNiCC)(CNO)(H)2	C(CHHN)(NNiH)(OC)	H(CCHN)	C(NNiCC)(CNO)(H)2	C(CHHN)(NNiH)(OC)	H(CCHN)	108.9420	0.134	4	108.9420	0.018	4	109.5103	0.572	70	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(NNiHH)(CNO)(H)2	C(CHHN)(NHH)(ONi)	H(CCHN)	C(NNiHH)(CNO)(H)2	C(CHHN)(NHH)(ONi)	H(CCHN)	109.3386	0.166	8	109.3386	0.027	8	109.5103	0.572	70	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(NPdCC)(CNO)(H)2	C(CHHN)(NCC)(OPd)	H(CCHN)	C(NPdCC)(CNO)(H)2	C(CHHN)(NCC)(OPd)	H(CCHN)	109.2545	0.028	2	109.2545	0.001	2	109.5103	0.572	70	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(NReCH)(CNO)(H)2	C(CHHN)(NCH)(ORe)	H(CCHN)	C(NReCH)(CNO)(H)2	C(CHHN)(NCH)(ORe)	H(CCHN)	110.0800	0.062	2	110.0800	0.004	2	109.5103	0.572	70	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(NZnCC)(CNO)(H)2	C(CHHN)(NZnC)(OZn)	H(CCHN)	C(NZnCC)(CNO)(H)2	C(CHHN)(NZnC)(OZn)	H(CCHN)	109.5830	0.018	2	109.5830	0.000	2	109.5103	0.572	70	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	N-4:C-3:H-1:H-1:	C-4:O-3:O-2:	C-4:	C(NCoCC)(COO)(H)2	C(CHHN)(OCo2)(OCo)	H(CCHN)	C(NCoCC)(COO)(H)2	C(CHHN)(OCo2)(OCo)	H(CCHN)	109.0470	0.000	1	109.0470	0.000	1	109.0470	0.000	1	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	N[5]-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:	C(N[5]C[5]2Mo)(CNO)(H)2	C(CN[5]HH)(NC[6a]H)(OMo)	H(CN[5]CH)	C(N[5]C[5]2Mo)(CNO)(H)2	C(CN[5]HH)(NC[6a]H)(OMo)	H(CN[5]CH)	109.4950	0.000	1	109.4950	0.000	1	109.4950	0.000	1	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:2:	4:	P-4:C-3:H-1:H-1:	C-4:C-3:O-2:	C-4:	C(PC[6a]3)(CCO)(H)2	C(CHHP)(CHH)(OC)	H(CCHP)	C(PC[6a]3)(CCO)(H)2	C(CHHP)(CHH)(OC)	H(CCHP)	108.5620	0.358	2	108.5620	0.128	2	108.5620	0.128	2	108.9918	1.009	422	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CC3)(CCC)(H)2	C(CCHH)(CHH)(COO)	H(CCCH)	C(CC3)(CCC)(H)2	C(CCHH)(CHH)(COO)	H(CCCH)	108.1540	0.100	5	108.1540	0.010	5	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCFF)(CCC)(H)2	C(CCHH)(CHN)(COO)	H(CCCH)	C(CCFF)(CCC)(H)2	C(CCHH)(CHN)(COO)	H(CCCH)	108.8198	0.080	6	108.8198	0.006	6	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CBrC)(CCH)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CBrC)(CCH)	H(CCCH)	109.3300	0.049	2	109.3300	0.002	2	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(CCH)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(CCH)	H(CCCH)	107.5637	1.449	4	107.5637	2.099	4	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(CHO)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(CHO)	H(CCCH)	108.7525	1.466	6	108.7525	2.150	6	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(CNO)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(CNO)	H(CCCH)	108.8235	0.016	2	108.8235	0.000	2	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(COO)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(COO)	H(CCCH)	109.1513	0.290	13	109.1513	0.084	13	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)2	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)2	H(CCCH)	107.8780	1.167	8	107.8780	1.362	8	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CCO)2	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCO)2	H(CCCH)	109.6072	1.442	13	109.6072	2.081	13	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCHN)(CCC)(H)2	C(CCHH)(CHH)(COO)	H(CCCH)	C(CCHN)(CCC)(H)2	C(CCHH)(CHH)(COO)	H(CCCH)	109.0100	0.048	4	109.0100	0.002	4	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCHO)(CCC)(H)2	C(CCHH)(CCH)(COO)	H(CCCH)	C(CCHO)(CCC)(H)2	C(CCHH)(CCH)(COO)	H(CCCH)	107.9265	0.008	2	107.9265	0.000	2	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCHO)(CCC)(H)2	C(CCHH)(CHH)(CHN)	H(CCCH)	C(CCHO)(CCC)(H)2	C(CCHH)(CHH)(CHN)	H(CCCH)	109.0703	0.158	4	109.0703	0.025	4	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CC[5]CH)(CCC)(H)2	C(CCHH)(CCH)(CCO)	H(CCCH)	C(CC[5]CH)(CCC)(H)2	C(CCHH)(CCH)(CCO)	H(CCCH)	108.3490	0.020	4	108.3490	0.000	4	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CC[5]HH)(CCC)(H)2	C(CCHH)(CHH)(COO)	H(CCCH)	C(CC[5]HH)(CCC)(H)2	C(CCHH)(CHH)(COO)	H(CCCH)	108.8265	0.028	2	108.8265	0.001	2	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CC[5]HO)(CCC)(H)2	C(CCHH)(CCH)(CHO)	H(CCCH)	C(CC[5]HO)(CCC)(H)2	C(CCHH)(CCH)(CHO)	H(CCCH)	107.6695	0.005	2	107.6695	0.000	2	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CC[5a]HN)(CCC)(H)2	C(CCHH)(CCH)(CHH)	H(CCCH)	C(CC[5a]HN)(CCC)(H)2	C(CCHH)(CCH)(CHH)	H(CCCH)	108.8980	0.008	2	108.8980	0.000	2	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CC[6]HH)(CCC)(H)2	C(CCHH)(CCH)(CHH)	H(CCCH)	C(CC[6]HH)(CCC)(H)2	C(CCHH)(CCH)(CHH)	H(CCCH)	108.2590	0.034	2	108.2590	0.001	2	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CC[6]HH)(CCC)(H)2	C(CCHH)(CCH)(COO)	H(CCCH)	C(CC[6]HH)(CCC)(H)2	C(CCHH)(CCH)(COO)	H(CCCH)	109.6060	0.041	2	109.6060	0.002	2	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CC[6]HO)(CCC)(H)2	C(CCHH)(CCC)(CHO)	H(CCCH)	C(CC[6]HO)(CCC)(H)2	C(CCHH)(CCC)(CHO)	H(CCCH)	108.4725	0.085	4	108.4725	0.007	4	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CC[6]HO)(CCC)(H)2	C(CCHH)(CCH)(CHO)	H(CCCH)	C(CC[6]HO)(CCC)(H)2	C(CCHH)(CCH)(CHO)	H(CCCH)	108.4750	0.000	1	108.4750	0.000	1	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CC[6a]CH)(CCC)(H)2	C(CCHH)(CCC)2	H(CCCH)	C(CC[6a]CH)(CCC)(H)2	C(CCHH)(CCC)2	H(CCCH)	109.2010	0.027	2	109.2010	0.001	2	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CC[6a]CO)(CCC)(H)2	C(CCHH)(CHH)(CNO)	H(CCCH)	C(CC[6a]CO)(CCC)(H)2	C(CCHH)(CHH)(CNO)	H(CCCH)	108.7530	0.018	2	108.7530	0.000	2	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CC[6a]HH)(CCC)(H)2	C(CCHH)(CCH)(CNO)	H(CCCH)	C(CC[6a]HH)(CCC)(H)2	C(CCHH)(CCH)(CNO)	H(CCCH)	109.3610	0.000	1	109.3610	0.000	1	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CC[6a]HN)(CCC)(H)2	C(CCHH)(CHH)(COO)	H(CCCH)	C(CC[6a]HN)(CCC)(H)2	C(CCHH)(CHH)(COO)	H(CCCH)	109.3255	0.883	2	109.3255	0.780	2	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CC[6a]HO)(CCC)(H)2	C(CCHH)(CCH)(CHH)	H(CCCH)	C(CC[6a]HO)(CCC)(H)2	C(CCHH)(CCH)(CHH)	H(CCCH)	108.9170	0.000	1	108.9170	0.000	1	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CC[6a]HS)(CCC)(H)2	C(CCHH)(CNN)(COO)	H(CCCH)	C(CC[6a]HS)(CCC)(H)2	C(CCHH)(CNN)(COO)	H(CCCH)	108.9925	0.005	2	108.9925	0.000	2	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CCoCC)(CCC)(H)2	C(CCHH)(CCC)(CCO)	H(CCCH)	C(CCoCC)(CCC)(H)2	C(CCHH)(CCC)(CCO)	H(CCCH)	110.9550	3.157	2	110.9550	9.964	2	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CCHH)(CAlC)(CCC)	H(CCCH)	C(CH3)(CCC)(H)2	C(CCHH)(CAlC)(CCC)	H(CCCH)	109.0006	0.264	13	109.0006	0.070	13	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CCHH)(CBC)(CCC)	H(CCCH)	C(CH3)(CCC)(H)2	C(CCHH)(CBC)(CCC)	H(CCCH)	108.8295	0.018	2	108.8295	0.000	2	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CCHH)(CCC)(CCH)	H(CCCH)	C(CH3)(CCC)(H)2	C(CCHH)(CCC)(CCH)	H(CCCH)	108.8126	0.606	5	108.8126	0.367	5	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CCHH)(CCC)(CCO)	H(CCCH)	C(CH3)(CCC)(H)2	C(CCHH)(CCC)(CCO)	H(CCCH)	109.0400	0.020	2	109.0400	0.000	2	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CCHH)(CCC)2	H(CCCH)	C(CH3)(CCC)(H)2	C(CCHH)(CCC)2	H(CCCH)	109.4015	0.022	2	109.4015	0.000	2	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CCHH)(CFeO)(CCC)	H(CCCH)	C(CH3)(CCC)(H)2	C(CCHH)(CFeO)(CCC)	H(CCCH)	109.1635	0.032	2	109.1635	0.001	2	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CCHH)(CHH)(CNO)	H(CCCH)	C(CH3)(CCC)(H)2	C(CCHH)(CHH)(CNO)	H(CCCH)	108.2858	0.040	4	108.2858	0.002	4	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CCHH)(CSnC)(CCC)	H(CCCH)	C(CH3)(CCC)(H)2	C(CCHH)(CSnC)(CCC)	H(CCCH)	109.1417	0.417	10	109.1417	0.174	10	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CCHH)(CZnC)(CCC)	H(CCCH)	C(CH3)(CCC)(H)2	C(CCHH)(CZnC)(CCC)	H(CCCH)	108.8012	0.264	6	108.8012	0.070	6	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CHHO)(CCC)(H)2	C(CCHH)(CHH)(COO)	H(CCCH)	C(CHHO)(CCC)(H)2	C(CCHH)(CHH)(COO)	H(CCCH)	108.7435	0.011	2	108.7435	0.000	2	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CHNO)(CCC)(H)2	C(CCHH)(CCN)(COO)	H(CCCH)	C(CHNO)(CCC)(H)2	C(CCHH)(CCN)(COO)	H(CCCH)	109.1530	0.008	2	109.1530	0.000	2	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CIrHH)(CCC)(H)2	C(CCHH)(CIrC)(COO)	H(CCCH)	C(CIrHH)(CCC)(H)2	C(CCHH)(CIrC)(COO)	H(CCCH)	109.8893	0.252	4	109.8893	0.063	4	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CN[5]HN)(CCC)(H)2	C(CCHH)(CCN)(COO)	H(CCCH)	C(CN[5]HN)(CCC)(H)2	C(CCHH)(CCN)(COO)	H(CCCH)	109.3240	0.025	2	109.3240	0.001	2	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(CRuCC)(CCC)(H)2	C(CCHH)(CCH)(COO)	H(CCCH)	C(CRuCC)(CCC)(H)2	C(CCHH)(CCH)(COO)	H(CCCH)	109.0320	3.130	2	109.0320	9.795	2	108.9000	0.826	158	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(CCCO)(CCN)(H)2	C(CCHH)(CCH)(NCH)	H(CCCH)	C(CCCO)(CCN)(H)2	C(CCHH)(CCH)(NCH)	H(CCCH)	107.8445	0.105	2	107.8445	0.011	2	108.8346	0.208	27	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(CCHH)(CCN)(H)2	C(CCHH)(CCC)(NCH)	H(CCCH)	C(CCHH)(CCN)(H)2	C(CCHH)(CCC)(NCH)	H(CCCH)	109.1307	0.081	3	109.1307	0.007	3	108.8346	0.208	27	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(CCHH)(CCN)(H)2	C(CCHH)(CCH)(NCH)	H(CCCH)	C(CCHH)(CCN)(H)2	C(CCHH)(CCH)(NCH)	H(CCCH)	108.8707	0.465	10	108.8707	0.217	10	108.8346	0.208	27	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(CCHH)(CCN)(H)2	C(CCHH)(CCH)(NOO)	H(CCCH)	C(CCHH)(CCN)(H)2	C(CCHH)(CCH)(NOO)	H(CCCH)	109.1985	0.029	2	109.1985	0.001	2	108.8346	0.208	27	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(CCHH)(CCN)(H)2	C(CCHH)(CHH)(NCS)	H(CCCH)	C(CCHH)(CCN)(H)2	C(CCHH)(CHH)(NCS)	H(CCCH)	109.0720	0.018	3	109.0720	0.000	3	108.8346	0.208	27	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(CH3)(CCN)(H)2	C(CCHH)(CCC)(NHH)	H(CCCH)	C(CH3)(CCN)(H)2	C(CCHH)(CCC)(NHH)	H(CCCH)	109.0100	0.027	2	109.0100	0.001	2	108.8346	0.208	27	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(CH3)(CCN)(H)2	C(CCHH)(CRhC)(NBC)	H(CCCH)	C(CH3)(CCN)(H)2	C(CCHH)(CRhC)(NBC)	H(CCCH)	109.1680	0.000	1	109.1680	0.000	1	108.8346	0.208	27	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:	C-4:	C(CHSS)(CCN)(H)2	C(CCHH)(CCH)(NOO)	H(CCCH)	C(CHSS)(CCN)(H)2	C(CCHH)(CCH)(NOO)	H(CCCH)	108.4862	0.178	4	108.4862	0.032	4	108.8346	0.208	27	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-3:	C-4:	C(CCHH)(CCN)(H)2	C(CCHH)(NCoN)(COO)	H(CCCH)	C(CCHH)(CCN)(H)2	C(CCHH)(NCoN)(COO)	H(CCCH)	108.3925	0.012	2	108.3925	0.000	2	108.9349	0.554	65	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-3:	C-4:	C(CCHH)(CCN)(H)2	C(CCHH)(NPtO)(CCN)	H(CCCH)	C(CCHH)(CCN)(H)2	C(CCHH)(NPtO)(CCN)	H(CCCH)	108.6082	0.245	4	108.6082	0.060	4	108.9349	0.554	65	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-3:	C-4:	C(CH3)(CCN)(H)2	C(CCHH)(NCoC)(CCN)	H(CCCH)	C(CH3)(CCN)(H)2	C(CCHH)(NCoC)(CCN)	H(CCCH)	109.6262	0.024	4	109.6262	0.001	4	108.9349	0.554	65	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-3:	C-4:	C(CH3)(CCN)(H)2	C(CCHH)(NCoO)(CCN)	H(CCCH)	C(CH3)(CCN)(H)2	C(CCHH)(NCoO)(CCN)	H(CCCH)	108.8510	0.045	4	108.8510	0.002	4	108.9349	0.554	65	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-3:	C-4:	C(CH3)(CCN)(H)2	C(CCHH)(NCuN)(CCN)	H(CCCH)	C(CH3)(CCN)(H)2	C(CCHH)(NCuN)(CCN)	H(CCCH)	109.2750	0.303	6	109.2750	0.092	6	108.9349	0.554	65	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-3:	C-4:	C(CH3)(CCN)(H)2	C(CCHH)(NFeO)(CCN)	H(CCCH)	C(CH3)(CCN)(H)2	C(CCHH)(NFeO)(CCN)	H(CCCH)	109.2221	0.249	16	109.2221	0.062	16	108.9349	0.554	65	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-3:	C-4:	C(CH3)(CCN)(H)2	C(CCHH)(NNiC)(CCN)	H(CCCH)	C(CH3)(CCN)(H)2	C(CCHH)(NNiC)(CCN)	H(CCCH)	109.0185	0.395	2	109.0185	0.156	2	108.9349	0.554	65	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-3:	C-4:	C(CH3)(CCN)(H)2	C(CCHH)(NNiO)(CCN)	H(CCCH)	C(CH3)(CCN)(H)2	C(CCHH)(NNiO)(CCN)	H(CCCH)	108.7290	0.828	21	108.7290	0.686	21	108.9349	0.554	65	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-3:	C-4:	C(CH3)(CCN)(H)2	C(CCHH)(NNiO)(CCO)	H(CCCH)	C(CH3)(CCN)(H)2	C(CCHH)(NNiO)(CCO)	H(CCCH)	107.9805	2.805	2	107.9805	7.869	2	108.9349	0.554	65	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-3:	C-4:	C(CH3)(CCN)(H)2	C(CCHH)(NPdH)(CCC)	H(CCCH)	C(CH3)(CCN)(H)2	C(CCHH)(NPdH)(CCC)	H(CCCH)	108.7837	1.201	4	108.7837	1.443	4	108.9349	0.554	65	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:N-3:	C-4:	C(CCHH)(CNN)(H)2	C(CCHH)(NHH)2	H(CCCH)	C(CCHH)(CNN)(H)2	C(CCHH)(NHH)2	H(CCCH)	109.2591	0.650	23	109.2591	0.422	23	109.2063	0.254	52	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:N-3:	C-4:	C(CCHH)(CNN)(H)2	C(CCHH)(NMgC)(NBC)	H(CCCH)	C(CCHH)(CNN)(H)2	C(CCHH)(NMgC)(NBC)	H(CCCH)	109.1905	0.015	2	109.1905	0.000	2	109.2063	0.254	52	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:N-3:	C-4:	C(CH3)(CNN)(H)2	C(CCHH)(NHH)2	H(CCCH)	C(CH3)(CNN)(H)2	C(CCHH)(NHH)2	H(CCCH)	109.5475	0.009	2	109.5475	0.000	2	109.2063	0.254	52	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:N-3:	C-4:	C(CH3)(CNN)(H)2	C(CCHH)(NPtH)(NCH)	H(CCCH)	C(CH3)(CNN)(H)2	C(CCHH)(NPtH)(NCH)	H(CCCH)	109.1434	0.446	15	109.1434	0.198	15	109.2063	0.254	52	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:N-3:	C-4:	C(CH3)(CNN)(H)2	C(CCHH)(NPtH)(NHH)	H(CCCH)	C(CH3)(CNN)(H)2	C(CCHH)(NPtH)(NHH)	H(CCCH)	109.0650	0.279	6	109.0650	0.078	6	109.2063	0.254	52	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:N-3:	C-4:	C(CH3)(CNN)(H)2	C(CCHH)(NZnO)(NHH)	H(CCCH)	C(CH3)(CNN)(H)2	C(CCHH)(NZnO)(NHH)	H(CCCH)	109.1877	0.053	4	109.1877	0.003	4	109.2063	0.254	52	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:O-3:C-3:	C-4:	C(CC[6a]C[6]O)(CCO)(H)2	C(CCHH)(OZn2)(CCH)	H(CCCH)	C(CC[6a]C[6]O)(CCO)(H)2	C(CCHH)(OZn2)(CCH)	H(CCCH)	108.3885	0.252	4	108.3885	0.063	4	108.2403	0.091	6	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:O-3:C-3:	C-4:	C(CH3)(CCO)(H)2	C(CCHH)(OCa2)(CCH)	H(CCCH)	C(CH3)(CCO)(H)2	C(CCHH)(OCa2)(CCH)	H(CCCH)	107.9440	0.014	2	107.9440	0.000	2	108.2403	0.091	6	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C-4:C-3:H-1:H-1:	C-4:Se-3:C-3:	C-4:	C(CCHH)(CSeC)(H)2	C(CCHH)(SeCC)(CCF)	H(CCCH)	C(CCHH)(CSeC)(H)2	C(CCHH)(SeCC)(CCF)	H(CCCH)	108.4885	0.026	2	108.4885	0.001	2	108.4885	0.001	2	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C[5,5,6]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[5,5,6]C[5,5,6]2C[5])(CCC)(H)2	C(CC[5,5,6]HH)(CCC)(CCO)	H(CC[5,5,6]CH)	C(C[5,5,6]C[5,5,6]2C[5])(CCC)(H)2	C(CC[5,5,6]HH)(CCC)(CCO)	H(CC[5,5,6]CH)	108.6430	0.024	2	108.6430	0.001	2	108.3150	0.153	4	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C[5,5,6]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCC)(H)2	C(CC[5,5,6]HH)(CCC)(CCO)	H(CC[5,5,6]CH)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCC)(H)2	C(CC[5,5,6]HH)(CCC)(CCO)	H(CC[5,5,6]CH)	107.9870	0.170	2	107.9870	0.029	2	108.3150	0.153	4	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[5,6]C[5,6]C[5]O[6])(CCC)(H)2	C(CC[5,6]HH)(CC[5]H)(CHH)	H(CC[5,6]CH)	C(C[5,6]C[5,6]C[5]O[6])(CCC)(H)2	C(CC[5,6]HH)(CC[5]H)(CHH)	H(CC[5,6]CH)	107.4580	0.098	2	107.4580	0.010	2	107.4580	0.010	2	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C(CC[5]HH)(CC[6a]H)(COO)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C(CC[5]HH)(CC[6a]H)(COO)	H(CC[5]CH)	109.2063	0.070	3	109.2063	0.005	3	109.0990	1.092	25	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[5]C[5,6a]C[5]F)(CCC)(H)2	C(CC[5]HH)(CC[6a]H)(COO)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]F)(CCC)(H)2	C(CC[5]HH)(CC[6a]H)(COO)	H(CC[5]CH)	109.2835	0.035	2	109.2835	0.001	2	109.0990	1.092	25	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[5]C[5]2C)(CCC)(H)2	C(CC[5]HH)(CCO)(COO)	H(CC[5]CH)	C(C[5]C[5]2C)(CCC)(H)2	C(CC[5]HH)(CCO)(COO)	H(CC[5]CH)	109.1928	0.186	4	109.1928	0.034	4	109.0990	1.092	25	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[5]C[5]2C)(CCC)(H)2	C(CC[5]HH)(CC[6a]H)(COO)	H(CC[5]CH)	C(C[5]C[5]2C)(CCC)(H)2	C(CC[5]HH)(CC[6a]H)(COO)	H(CC[5]CH)	107.9437	0.753	4	107.9437	0.567	4	109.0990	1.092	25	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[5]C[5]2C)(CCC)(H)2	C(CC[5]HH)(CHH)(COO)	H(CC[5]CH)	C(C[5]C[5]2C)(CCC)(H)2	C(CC[5]HH)(CHH)(COO)	H(CC[5]CH)	108.9185	0.025	2	108.9185	0.001	2	109.0990	1.092	25	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[5]C[5]2Fe)(CCC)(H)2	C(CC[5]HH)(CCC)(CCH)	H(CC[5]CH)	C(C[5]C[5]2Fe)(CCC)(H)2	C(CC[5]HH)(CCC)(CCH)	H(CC[5]CH)	109.4505	2.992	2	109.4505	8.951	2	109.0990	1.092	25	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[5]C[5]2H)(CCC)(H)2	C(CC[5]HH)(CC[6]H)(CHO)	H(CC[5]CH)	C(C[5]C[5]2H)(CCC)(H)2	C(CC[5]HH)(CC[6]H)(CHO)	H(CC[5]CH)	109.0430	0.010	2	109.0430	0.000	2	109.0990	1.092	25	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[5]C[5]2Ti)(CCC)(H)2	C(CC[5]HH)(CSiTi)(CSiC)	H(CC[5]CH)	C(C[5]C[5]2Ti)(CCC)(H)2	C(CC[5]HH)(CSiTi)(CSiC)	H(CC[5]CH)	110.7890	0.779	2	110.7890	0.607	2	109.0990	1.092	25	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[5]C[5]O[5]C)(CCC)(H)2	C(CC[5]HH)(CC[6a]H)(COO)	H(CC[5]CH)	C(C[5]C[5]O[5]C)(CCC)(H)2	C(CC[5]HH)(CC[6a]H)(COO)	H(CC[5]CH)	108.7485	0.005	2	108.7485	0.000	2	109.0990	1.092	25	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[5]C[6a]C[5]O[5])(CCC)(H)2	C(CC[5]HH)(CHH)(COO)	H(CC[5]CH)	C(C[5]C[6a]C[5]O[5])(CCC)(H)2	C(CC[5]HH)(CHH)(COO)	H(CC[5]CH)	109.4225	1.692	2	109.4225	2.863	2	109.0990	1.092	25	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[6]C[6,6]C[6]C)(CCC)(H)2	C(CC[6]HH)(CHH)(COO)	H(CC[6]CH)	C(C[6]C[6,6]C[6]C)(CCC)(H)2	C(CC[6]HH)(CHH)(COO)	H(CC[6]CH)	109.1660	4.680	2	109.1660	21.899	2	109.6513	6.151	6	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(C[6]C[6]2C)(CCC)(H)2	C(CC[6]HH)(CHH)(COO)	H(CC[6]CH)	C(C[6]C[6]2C)(CCC)(H)2	C(CC[6]HH)(CHH)(COO)	H(CC[6]CH)	109.8940	1.648	4	109.8940	2.716	4	109.6513	6.151	6	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	P-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(PIrCC)(CCC)(H)2	C(CHHP)(CIrC)(CCH)	H(CCHP)	C(PIrCC)(CCC)(H)2	C(CHHP)(CIrC)(CCH)	H(CCHP)	110.1340	0.083	2	110.1340	0.007	2	110.6942	3.057	8	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	P-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(PO3)(CCC)(H)2	C(CHHP)(CHH)(COO)	H(CCHP)	C(PO3)(CCC)(H)2	C(CHHP)(CHH)(COO)	H(CCHP)	110.8810	2.027	6	110.8810	4.111	6	110.6942	3.057	8	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:3:	4:	Si-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:	C(SiC3)(CCC)(H)2	C(CSiHH)(CCH)2	H(CSiCH)	C(SiC3)(CCC)(H)2	C(CSiHH)(CCH)2	H(CSiCH)	108.9155	0.013	2	108.9155	0.000	2	108.9155	0.000	2	108.9849	0.853	357	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C-4:C-3:Cl-1:H-1:	C-4:C-3:C-4:	C-4:	C(CCHH)(CCC)(Cl)(H)	C(CClCH)(CClH)(CH3)	H(CClCC)	C(CCHH)(CCC)(Cl)(H)	C(CClCH)(CClH)(CH3)	H(CClCC)	109.3080	0.000	1	109.3080	0.000	1	109.3080	0.000	1	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C-4:C-3:H-1:H-1:	B-4:C-3:C-4:	C-4:	C(CHHP)(CBC)(H)2	C(BC[6a]2C)(CC[6a]Si)(CCHH)	H(CCCH)	C(CHHP)(CBC)(H)2	C(BC[6a]2C)(CC[6a]Si)(CCHH)	H(CCCH)	109.1620	0.047	2	109.1620	0.002	2	109.1620	0.002	2	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C-4:C-3:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(CC[6]HH)(CCC)(H)2	C(CCHH)(CBrH)(CH3)	H(CCCH)	C(CC[6]HH)(CCC)(H)2	C(CCHH)(CBrH)(CH3)	H(CCCH)	108.4640	0.000	1	108.4640	0.000	1	108.4640	0.000	1	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CC3)(CCN)(H)2	C(CCHH)(NPdO)(CH3)	H(CCCH)	C(CC3)(CCN)(H)2	C(CCHH)(NPdO)(CH3)	H(CCCH)	107.9790	0.000	1	107.9790	0.000	1	107.7726	0.395	178	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCCN)(CCN)(H)2	C(CCHH)(NCoC)(CH3)	H(CCCH)	C(CCCN)(CCN)(H)2	C(CCHH)(NCoC)(CH3)	H(CCCH)	107.8270	0.123	7	107.8270	0.015	7	107.7726	0.395	178	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCCN)(CCN)(H)2	C(CCHH)(NCuC)(CH3)	H(CCCH)	C(CCCN)(CCN)(H)2	C(CCHH)(NCuC)(CH3)	H(CCCH)	107.3771	0.373	30	107.3771	0.139	30	107.7726	0.395	178	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCCN)(CCN)(H)2	C(CCHH)(NCuO)(CH3)	H(CCCH)	C(CCCN)(CCN)(H)2	C(CCHH)(NCuO)(CH3)	H(CCCH)	106.7897	0.070	4	106.7897	0.005	4	107.7726	0.395	178	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCCN)(CCN)(H)2	C(CCHH)(NNiC)(CH3)	H(CCCH)	C(CCCN)(CCN)(H)2	C(CCHH)(NNiC)(CH3)	H(CCCH)	107.4284	0.454	49	107.4284	0.206	49	107.7726	0.395	178	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCCN)(CCN)(H)2	C(CCHH)(NNiN)(CH3)	H(CCCH)	C(CCCN)(CCN)(H)2	C(CCHH)(NNiN)(CH3)	H(CCCH)	107.9288	1.242	4	107.9288	1.542	4	107.7726	0.395	178	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCCN)(CCN)(H)2	C(CCHH)(NNiO)(CH3)	H(CCCH)	C(CCCN)(CCN)(H)2	C(CCHH)(NNiO)(CH3)	H(CCCH)	107.3910	0.137	4	107.3910	0.019	4	107.7726	0.395	178	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCCN)(CCN)(H)2	C(CCHH)(NPdH)(CH3)	H(CCCH)	C(CCCN)(CCN)(H)2	C(CCHH)(NPdH)(CH3)	H(CCCH)	108.2242	0.505	6	108.2242	0.255	6	107.7726	0.395	178	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCCN)(CCN)(H)2	C(CCHH)(NPtH)(CH3)	H(CCCH)	C(CCCN)(CCN)(H)2	C(CCHH)(NPtH)(CH3)	H(CCCH)	108.4010	0.030	2	108.4010	0.001	2	107.7726	0.395	178	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCCN)(CCN)(H)2	C(CCHH)(NRhH)(CH3)	H(CCCH)	C(CCCN)(CCN)(H)2	C(CCHH)(NRhH)(CH3)	H(CCCH)	108.2740	0.033	2	108.2740	0.001	2	107.7726	0.395	178	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCCN)(CCN)(H)2	C(CCHH)(NZnC)(CH3)	H(CCCH)	C(CCCN)(CCN)(H)2	C(CCHH)(NZnC)(CH3)	H(CCCH)	107.2584	0.433	9	107.2584	0.188	9	107.7726	0.395	178	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCCO)(CCN)(H)2	C(CCHH)(NAlC)(CH3)	H(CCCH)	C(CCCO)(CCN)(H)2	C(CCHH)(NAlC)(CH3)	H(CCCH)	108.1045	0.258	13	108.1045	0.067	13	107.7726	0.395	178	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCCO)(CCN)(H)2	C(CCHH)(NPdC)(CH3)	H(CCCH)	C(CCCO)(CCN)(H)2	C(CCHH)(NPdC)(CH3)	H(CCCH)	108.7905	0.035	2	108.7905	0.001	2	107.7726	0.395	178	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCHH)(CCN)(H)2	C(CCHH)(NNiN)(CH3)	H(CCCH)	C(CCHH)(CCN)(H)2	C(CCHH)(NNiN)(CH3)	H(CCCH)	108.4723	0.999	4	108.4723	0.999	4	107.7726	0.395	178	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CCHN)(CCN)(H)2	C(CCHH)(NCoC)(CH3)	H(CCCH)	C(CCHN)(CCN)(H)2	C(CCHH)(NCoC)(CH3)	H(CCCH)	107.8905	0.011	2	107.8905	0.000	2	107.7726	0.395	178	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CC[6a]HH)(CCN)(H)2	C(CCHH)(NNiN)(CH3)	H(CCCH)	C(CC[6a]HH)(CCN)(H)2	C(CCHH)(NNiN)(CH3)	H(CCCH)	109.4370	0.000	1	109.4370	0.000	1	107.7726	0.395	178	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CSnCC)(CCN)(H)2	C(CCHH)(NSnC)(CH3)	H(CCCH)	C(CSnCC)(CCN)(H)2	C(CCHH)(NSnC)(CH3)	H(CCCH)	108.8585	0.412	4	108.8585	0.169	4	107.7726	0.395	178	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(CSnCC)(CCN)(H)2	C(CCHH)(NSnN)(CH3)	H(CCCH)	C(CSnCC)(CCN)(H)2	C(CCHH)(NSnN)(CH3)	H(CCCH)	108.2797	0.271	34	108.2797	0.074	34	107.7726	0.395	178	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:C-4:	C-4:	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2Fe)(CC[6a]2)(CCHH)	H(CCCH)	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2Fe)(CC[6a]2)(CCHH)	H(CCCH)	107.8830	0.072	2	107.8830	0.005	2	107.8830	0.005	2	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:C-4:	C-4:	C(CC[3]HH)(CC[6]C)(H)2	C(C[6]C[6,6]C[6]H)(CC[3]H)(CCHH)	H(CCCH)	C(CC[3]HH)(CC[6]C)(H)2	C(C[6]C[6,6]C[6]H)(CC[3]H)(CCHH)	H(CCCH)	109.1960	0.057	2	109.1960	0.003	2	109.1960	0.003	2	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C-4:C-3:H-1:H-1:	P-4:C-3:C-4:	C-4:	C(CH3)(CCP)(H)2	C(PC[6a]2N)(CC[6a]Al)(CCHH)	H(CCCH)	C(CH3)(CCP)(H)2	C(PC[6a]2N)(CC[6a]Al)(CCHH)	H(CCCH)	108.8490	0.000	1	108.8490	0.000	1	108.8490	0.000	1	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C-4:C-3:H-1:H-1:	S-4:C-3:C-4:	C-4:	C(CCHH)(CCS)(H)2	C(SC[6a]OO)(CC[6a]Se)(CCHH)	H(CCCH)	C(CCHH)(CCS)(H)2	C(SC[6a]OO)(CC[6a]Se)(CCHH)	H(CCCH)	108.7295	0.008	2	108.7295	0.000	2	108.7295	0.000	2	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(C[5]C[3,5]O[5]H)(CCC)(H)2	C(CC[5]HH)(CC[5a]H)(CH3)	H(CC[5]CH)	C(C[5]C[3,5]O[5]H)(CCC)(H)2	C(CC[5]HH)(CC[5a]H)(CH3)	H(CC[5]CH)	109.1240	0.020	2	109.1240	0.000	2	109.1853	1.320	25	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(C[5]C[5]2H)(CCC)(H)2	C(CC[5]HH)(CC[6]H)(CH3)	H(CC[5]CH)	C(C[5]C[5]2H)(CCC)(H)2	C(CC[5]HH)(CC[6]H)(CH3)	H(CC[5]CH)	109.4538	0.411	5	109.4538	0.169	5	109.1853	1.320	25	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(C[5]C[5]2H)(CCC)(H)2	C(CC[5]HH)(CC[6]H)(CHHO)	H(CC[5]CH)	C(C[5]C[5]2H)(CCC)(H)2	C(CC[5]HH)(CC[6]H)(CHHO)	H(CC[5]CH)	108.9880	0.000	1	108.9880	0.000	1	109.1853	1.320	25	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(C[5]C[5]2O)(CCC)(H)2	C(CC[5]HH)(CC[6]H)(CH3)	H(CC[5]CH)	C(C[5]C[5]2O)(CCC)(H)2	C(CC[5]HH)(CC[6]H)(CH3)	H(CC[5]CH)	108.2345	0.021	2	108.2345	0.000	2	109.1853	1.320	25	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(C[5]C[5]2Ti)(CCC)(H)2	C(CC[5]HH)(CSiTi)(CH3)	H(CC[5]CH)	C(C[5]C[5]2Ti)(CCC)(H)2	C(CC[5]HH)(CSiTi)(CH3)	H(CC[5]CH)	112.5655	1.044	2	112.5655	1.091	2	109.1853	1.320	25	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(C[5]C[5]N[5]H)(CCC)(H)2	C(CC[5]HH)(CC[6a]H)(CHHO)	H(CC[5]CH)	C(C[5]C[5]N[5]H)(CCC)(H)2	C(CC[5]HH)(CC[6a]H)(CHHO)	H(CC[5]CH)	108.3635	0.581	4	108.3635	0.337	4	109.1853	1.320	25	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CC[5]HH)(CC[5]H)(CH3)	H(CC[5]CH)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CC[5]HH)(CC[5]H)(CH3)	H(CC[5]CH)	108.7987	0.051	3	108.7987	0.003	3	109.1853	1.320	25	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CC[5]HH)(CC[5a]H)(CH3)	H(CC[5]CH)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CC[5]HH)(CC[5a]H)(CH3)	H(CC[5]CH)	109.1072	0.090	4	109.1072	0.008	4	109.1853	1.320	25	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:C-4:	C-4:	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CC[5]HH)(CC[6]H)(CH3)	H(CC[5]CH)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CC[5]HH)(CC[6]H)(CH3)	H(CC[5]CH)	108.6245	0.018	2	108.6245	0.000	2	109.1853	1.320	25	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:3:4:	4:	N-4:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:	C(NNiCC)(CCN)(H)2	C(CHHN)(NNiO)(CH3)	H(CCHN)	C(NNiCC)(CCN)(H)2	C(CHHN)(NNiO)(CH3)	H(CCHN)	109.0244	0.368	52	109.0244	0.136	52	109.0244	0.136	52	108.1917	0.781	266	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:Br-1:H-1:	C-4:C-4:O-1:	C-4:	C(CBrCH)(CCO)(Br)(H)	C(CBrCH)(CCHH)(O)	H(CBrCC)	C(CBrCH)(CCO)(Br)(H)	C(CBrCH)(CCHH)(O)	H(CBrCC)	109.1230	0.000	1	109.1230	0.000	1	109.1384	3.486	8	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:Br-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC3)(CCO)(Br)(H)	C(CBrCH)2(O)	H(CBrCC)	C(CC3)(CCO)(Br)(H)	C(CBrCH)2(O)	H(CBrCC)	109.6380	2.538	4	109.6380	6.441	4	109.1384	3.486	8	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:Br-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCCH)(CCO)(Br)(H)	C(CC[5]HH)(CBrCH)(O)	H(CBrCC)	C(CCCH)(CCO)(Br)(H)	C(CC[5]HH)(CBrCH)(O)	H(CBrCC)	107.9770	1.126	2	107.9770	1.267	2	109.1384	3.486	8	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:Br-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HH)(CCO)(Br)(H)	C(CBrCH)(CC3)(O)	H(CBrCC)	C(CC[6a]HH)(CCO)(Br)(H)	C(CBrCH)(CC3)(O)	H(CBrCC)	109.4780	0.000	1	109.4780	0.000	1	109.1384	3.486	8	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCFF)(CCO)(Cl)(H)	C(CClCH)(CCHH)(O)	H(CClCC)	C(CCFF)(CCO)(Cl)(H)	C(CClCH)(CCHH)(O)	H(CClCC)	108.6855	0.025	2	108.6855	0.001	2	109.1950	0.422	4	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(Cl)(H)	C(CClCH)(CCHH)(O)	H(CClCC)	C(CCHH)(CCO)(Cl)(H)	C(CClCH)(CCHH)(O)	H(CClCC)	109.7045	0.477	2	109.7045	0.228	2	109.1950	0.422	4	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:D-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(D)(H)	C(CCDH)(CCFF)(O)	H(CCCD)	C(CCHH)(CCO)(D)(H)	C(CCDH)(CCFF)(O)	H(CCCD)	109.3350	0.000	1	109.3350	0.000	1	109.3350	0.000	1	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:F-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCFF)(CCO)(F)(H)	C(CCFH)(CCHH)(O)	H(CCCF)	C(CCFF)(CCO)(F)(H)	C(CCFH)(CCHH)(O)	H(CCCF)	108.2403	1.006	3	108.2403	1.012	3	109.3507	1.896	6	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:F-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HN)(CCO)(F)(H)	C(CCFH)(CC3)(O)	H(CCCF)	C(CC[6a]HN)(CCO)(F)(H)	C(CCFH)(CC3)(O)	H(CCCF)	110.4610	0.169	3	110.4610	0.028	3	109.3507	1.896	6	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CCCH)(CCHH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CCCH)(CCHH)(H)	H(CCCH)	107.1640	0.017	2	107.1640	0.000	2	108.6678	6.642	64	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)	H(CCCH)	108.3419	1.726	14	108.3419	2.980	14	108.6678	6.642	64	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)	H(CCCH)	109.8792	4.254	14	109.8792	18.098	14	108.6678	6.642	64	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CC[3]HH)(CCHH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CC[3]HH)(CCHH)(H)	H(CCCH)	108.2765	0.013	2	108.2765	0.000	2	108.6678	6.642	64	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CN[5]HH)(CCHH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CN[5]HH)(CCHH)(H)	H(CCCH)	103.1655	0.030	2	103.1655	0.001	2	108.6678	6.642	64	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CCHH)(CCH)(H)2	C(CN[6]HH)(CCHH)(H)	H(CCCH)	C(CCHH)(CCH)(H)2	C(CN[6]HH)(CCHH)(H)	H(CCCH)	108.4210	0.037	2	108.4210	0.001	2	108.6678	6.642	64	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CC[6,6]HH)(CCH)(H)2	C(CCHH)(CH3)(H)	H(CCCH)	C(CC[6,6]HH)(CCH)(H)2	C(CCHH)(CH3)(H)	H(CCCH)	111.0855	2.051	2	111.0855	4.208	2	108.6678	6.642	64	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CH3)(CCH)(H)2	C(CCHH)(CHHO)(H)	H(CCCH)	C(CH3)(CCH)(H)2	C(CCHH)(CHHO)(H)	H(CCCH)	108.8365	0.023	2	108.8365	0.001	2	108.6678	6.642	64	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CH3)(CCH)(H)2	C(CCHH)2(H)	H(CCCH)	C(CH3)(CCH)(H)2	C(CCHH)2(H)	H(CCCH)	108.6075	0.154	6	108.6075	0.024	6	108.6678	6.642	64	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CHHN)(CCH)(H)2	C(CCHH)(CH3)(H)	H(CCCH)	C(CHHN)(CCH)(H)2	C(CCHH)(CH3)(H)	H(CCCH)	109.2152	0.677	4	109.2152	0.458	4	108.6678	6.642	64	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CHHN)(CCH)(H)2	C(CCHH)2(H)	H(CCCH)	C(CHHN)(CCH)(H)2	C(CCHH)2(H)	H(CCCH)	106.6972	2.539	4	106.6972	6.447	4	108.6678	6.642	64	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CHHO)(CCH)(H)2	C(CCHH)(CHHO)(H)	H(CCCH)	C(CHHO)(CCH)(H)2	C(CCHH)(CHHO)(H)	H(CCCH)	109.6660	0.209	2	109.6660	0.044	2	108.6678	6.642	64	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CN[5a]HH)(CCH)(H)2	C(CN[5a]HH)(CCHH)(H)	H(CCCH)	C(CN[5a]HH)(CCH)(H)2	C(CN[5a]HH)(CCHH)(H)	H(CCCH)	109.4150	0.318	2	109.4150	0.101	2	108.6678	6.642	64	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(CRhCH)(CCH)(H)2	C(CRhCH)(CCHH)(H)	H(CCCH)	C(CRhCH)(CCH)(H)2	C(CRhCH)(CCHH)(H)	H(CCCH)	108.7147	0.110	6	108.7147	0.012	6	108.6678	6.642	64	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC3)(CCO)(H)2	C(CCHH)(CCHO)(O)	H(CCCH)	C(CC3)(CCO)(H)2	C(CCHH)(CCHO)(O)	H(CCCH)	107.8060	0.014	2	107.8060	0.000	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC3)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC3)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	107.3130	0.000	1	107.3130	0.000	1	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC3)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CC3)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	108.8727	0.022	3	108.8727	0.000	3	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC3)(CCO)(H)2	C(CC[5]CH)(CCHH)(O)	H(CCCH)	C(CC3)(CCO)(H)2	C(CC[5]CH)(CCHH)(O)	H(CCCH)	106.5505	4.276	2	106.5505	18.283	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC3)(CCO)(H)2	C(CC[5a]HH)(CCHH)(O)	H(CCCH)	C(CC3)(CCO)(H)2	C(CC[5a]HH)(CCHH)(O)	H(CCCH)	108.6925	0.022	2	108.6925	0.000	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC3)(CCO)(H)2	C(CFeCC)(CCHH)(O)	H(CCCH)	C(CC3)(CCO)(H)2	C(CFeCC)(CCHH)(O)	H(CCCH)	109.0970	0.000	1	109.0970	0.000	1	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCCH)(CCO)(H)2	C(CCCH)(CCHH)(O)	H(CCCH)	C(CCCH)(CCO)(H)2	C(CCCH)(CCHH)(O)	H(CCCH)	108.8913	0.331	6	108.8913	0.110	6	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCCH)(CCO)(H)2	C(CCHH)(CC3)(O)	H(CCCH)	C(CCCH)(CCO)(H)2	C(CCHH)(CC3)(O)	H(CCCH)	108.3067	0.047	4	108.3067	0.002	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCCH)(CCO)(H)2	C(CCHH)(CCHO)(O)	H(CCCH)	C(CCCH)(CCO)(H)2	C(CCHH)(CCHO)(O)	H(CCCH)	108.4650	0.004	2	108.4650	0.000	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCCH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CCCH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.6292	0.751	10	108.6292	0.564	10	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCCH)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CCCH)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	108.3395	1.284	21	108.3395	1.648	21	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCCH)(CCO)(H)2	C(CC[5]BrH)(CCHH)(O)	H(CCCH)	C(CCCH)(CCO)(H)2	C(CC[5]BrH)(CCHH)(O)	H(CCCH)	108.5772	0.461	4	108.5772	0.212	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCCH)(CCO)(H)2	C(CC[5]CH)(CCHH)(O)	H(CCCH)	C(CCCH)(CCO)(H)2	C(CC[5]CH)(CCHH)(O)	H(CCCH)	107.7875	0.254	2	107.7875	0.064	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCCH)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	H(CCCH)	C(CCCH)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	H(CCCH)	109.0318	1.102	8	109.0318	1.215	8	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCCH)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CCCH)	C(CCCH)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CCCH)	108.3890	0.000	1	108.3890	0.000	1	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCCH)(CCO)(H)2	C(CC[6a]CC)(CCHH)(O)	H(CCCH)	C(CCCH)(CCO)(H)2	C(CC[6a]CC)(CCHH)(O)	H(CCCH)	108.0865	0.063	2	108.0865	0.004	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCCN)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CCCN)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.3369	2.033	9	108.3369	4.134	9	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCCN)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CCCN)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	108.6245	0.544	6	108.6245	0.296	6	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCCO)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CCCO)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.8102	0.423	13	108.8102	0.179	13	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCCO)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CCCO)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	108.2248	0.283	6	108.2248	0.080	6	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CBrCH)(CCHH)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CBrCH)(CCHH)(O)	H(CCCH)	108.7700	0.021	2	108.7700	0.000	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CCCH)(CCHH)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CCCH)(CCHH)(O)	H(CCCH)	108.7513	0.457	31	108.7513	0.208	31	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CCCO)(CCHH)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CCCO)(CCHH)(O)	H(CCCH)	108.6460	0.445	17	108.6460	0.198	17	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CCFF)(CCHH)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CCFF)(CCHH)(O)	H(CCCH)	108.5455	0.019	2	108.5455	0.000	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CCFH)(CCHH)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CCFH)(CCHH)(O)	H(CCCH)	108.1457	2.558	6	108.1457	6.545	6	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CCHH)(CC3)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CCHH)(CC3)(O)	H(CCCH)	109.1819	0.210	12	109.1819	0.044	12	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CCHH)(CCHN)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CCHH)(CCHN)(O)	H(CCCH)	108.4610	0.054	2	108.4610	0.003	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CCHH)(CCHO)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CCHH)(CCHO)(O)	H(CCCH)	108.9721	0.488	11	108.9721	0.238	11	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.5079	1.448	59	108.5079	2.096	59	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CCHH)(CHHO)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CCHH)(CHHO)(O)	H(CCCH)	109.0045	0.166	4	109.0045	0.028	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	108.4021	1.184	122	108.4021	1.403	122	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CC[5,5,6]HH)(CCHH)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CC[5,5,6]HH)(CCHH)(O)	H(CCCH)	108.6955	0.006	2	108.6955	0.000	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CC[5,6]HH)(CCHH)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CC[5,6]HH)(CCHH)(O)	H(CCCH)	108.2675	0.013	2	108.2675	0.000	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CC[5]CH)(CCHH)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CC[5]CH)(CCHH)(O)	H(CCCH)	107.6600	0.037	2	107.6600	0.001	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	H(CCCH)	109.1802	1.284	17	109.1802	1.649	17	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CC[6]CH)(CCHH)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CC[6]CH)(CCHH)(O)	H(CCCH)	108.4317	0.331	10	108.4317	0.109	10	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CCCH)	108.3017	0.292	6	108.3017	0.085	6	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CC[6a]3)(CCHH)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CC[6a]3)(CCHH)(O)	H(CCCH)	108.9680	0.018	2	108.9680	0.000	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CC[6a]CH)(CCHH)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CC[6a]CH)(CCHH)(O)	H(CCCH)	108.7895	1.032	4	108.7895	1.064	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CC[6a]HH)(CCHH)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CC[6a]HH)(CCHH)(O)	H(CCCH)	108.2488	0.986	16	108.2488	0.972	16	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CC[6a]HO)(CCHH)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CC[6a]HO)(CCHH)(O)	H(CCCH)	106.3460	1.540	2	106.3460	2.372	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(H)2	C(CClCH)(CCHH)(O)	H(CCCH)	C(CCHH)(CCO)(H)2	C(CClCH)(CCHH)(O)	H(CCCH)	108.5110	0.129	4	108.5110	0.017	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHN)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CCHN)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.6375	0.008	2	108.6375	0.000	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHN)(CCO)(H)2	C(CCHH)(CHOO)(O)	H(CCCH)	C(CCHN)(CCO)(H)2	C(CCHH)(CHOO)(O)	H(CCCH)	110.0060	0.027	2	110.0060	0.001	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHO)(CCO)(H)2	C(CCCH)(CCHH)(O)	H(CCCH)	C(CCHO)(CCO)(H)2	C(CCCH)(CCHH)(O)	H(CCCH)	108.3530	0.892	6	108.3530	0.796	6	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHO)(CCO)(H)2	C(CCCS)(CCHH)(O)	H(CCCH)	C(CCHO)(CCO)(H)2	C(CCCS)(CCHH)(O)	H(CCCH)	108.6340	0.013	2	108.6340	0.000	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHO)(CCO)(H)2	C(CCHH)(CC3)(O)	H(CCCH)	C(CCHO)(CCO)(H)2	C(CCHH)(CC3)(O)	H(CCCH)	109.0554	0.309	15	109.0554	0.096	15	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHO)(CCO)(H)2	C(CCHH)(CCHO)(O)	H(CCCH)	C(CCHO)(CCO)(H)2	C(CCHH)(CCHO)(O)	H(CCCH)	108.8538	0.233	6	108.8538	0.054	6	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHO)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CCHO)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	109.9570	2.326	6	109.9570	5.408	6	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHO)(CCO)(H)2	C(CCHH)(CHHO)(O)	H(CCCH)	C(CCHO)(CCO)(H)2	C(CCHH)(CHHO)(O)	H(CCCH)	108.7490	0.225	4	108.7490	0.050	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHO)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CCHO)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	108.7802	0.290	8	108.7802	0.084	8	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHO)(CCO)(H)2	C(CC[6a]HH)(CCHH)(O)	H(CCCH)	C(CCHO)(CCO)(H)2	C(CC[6a]HH)(CCHH)(O)	H(CCCH)	108.3702	0.303	4	108.3702	0.092	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHP)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CCHP)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.7212	0.206	6	108.7212	0.043	6	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHS)(CCO)(H)2	C(CCHH)(CCHO)(O)	H(CCCH)	C(CCHS)(CCO)(H)2	C(CCHH)(CCHO)(O)	H(CCCH)	109.1997	0.374	4	109.1997	0.140	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHS)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CCHS)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	109.1595	0.103	2	109.1595	0.011	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCHW)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CCHW)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	107.8975	0.240	2	107.8975	0.057	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CCOO)(CCO)(H)2	C(CCHH)(CCHO)(O)	H(CCCH)	C(CCOO)(CCO)(H)2	C(CCHH)(CCHO)(O)	H(CCCH)	109.5985	1.092	2	109.5985	1.194	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[3]HH)(CCO)(H)2	C(CCHH)(CCHO)(O)	H(CCCH)	C(CC[3]HH)(CCO)(H)2	C(CCHH)(CCHO)(O)	H(CCCH)	108.4315	0.036	2	108.4315	0.001	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[3]HH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC[3]HH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.8845	0.030	2	108.8845	0.001	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[3]HO)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC[3]HO)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.2785	0.071	4	108.2785	0.005	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[4]HH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC[4]HH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.2262	0.216	8	108.2262	0.047	8	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[4]HO)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC[4]HO)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.5567	0.737	4	108.5567	0.543	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5,5,6]CH)(CCO)(H)2	C(CCCH)(CCHH)(O)	H(CCCH)	C(CC[5,5,6]CH)(CCO)(H)2	C(CCCH)(CCHH)(O)	H(CCCH)	107.6675	0.030	2	107.6675	0.001	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5]2H)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC[5]2H)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.4725	0.016	2	108.4725	0.000	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5]CH)(CCO)(H)2	C(CCHH)(CCHO)(O)	H(CCCH)	C(CC[5]CH)(CCO)(H)2	C(CCHH)(CCHO)(O)	H(CCCH)	108.4955	0.039	4	108.4955	0.002	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5]CH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC[5]CH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	107.9795	1.199	6	107.9795	1.437	6	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5]CH)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CC[5]CH)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	108.1033	0.390	4	108.1033	0.152	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5]CH)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	H(CCCH)	C(CC[5]CH)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	H(CCCH)	107.8815	0.675	2	107.8815	0.456	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5]CO)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CC[5]CO)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	109.1495	0.037	2	109.1495	0.001	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5]C[6]H)(CCO)(H)2	C(CCHH)(CC3)(O)	H(CCCH)	C(CC[5]C[6]H)(CCO)(H)2	C(CCHH)(CC3)(O)	H(CCCH)	108.4230	0.045	2	108.4230	0.002	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5]C[6]H)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC[5]C[6]H)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.7602	0.098	4	108.7602	0.010	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5]HH)(CCO)(H)2	C(CCCH)(CCHH)(O)	H(CCCH)	C(CC[5]HH)(CCO)(H)2	C(CCCH)(CCHH)(O)	H(CCCH)	108.6992	0.092	5	108.6992	0.008	5	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5]HH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC[5]HH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.6229	1.025	35	108.6229	1.051	35	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5]HH)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CC[5]HH)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	108.4873	1.244	24	108.4873	1.547	24	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5]HH)(CCO)(H)2	C(CC[6a]2C[5])(CCHH)(O)	H(CCCH)	C(CC[5]HH)(CCO)(H)2	C(CC[6a]2C[5])(CCHH)(O)	H(CCCH)	109.0125	0.047	2	109.0125	0.002	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5]HH)(CCO)(H)2	C(CClCH)(CCHH)(O)	H(CCCH)	C(CC[5]HH)(CCO)(H)2	C(CClCH)(CCHH)(O)	H(CCCH)	109.4647	0.189	4	109.4647	0.036	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5]HO)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC[5]HO)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.7790	0.030	2	108.7790	0.001	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5]HO)(CCO)(H)2	C(CCHH)(CHOO)(O)	H(CCCH)	C(CC[5]HO)(CCO)(H)2	C(CCHH)(CHOO)(O)	H(CCCH)	109.1625	0.032	2	109.1625	0.001	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5a]CH)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CC[5a]CH)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	108.6418	0.735	5	108.6418	0.540	5	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5a]C[6a]H)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CC[5a]C[6a]H)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	108.3805	0.744	4	108.3805	0.554	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5a]HH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC[5a]HH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.7090	0.284	8	108.7090	0.081	8	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5a]HH)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CC[5a]HH)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	108.1608	0.521	5	108.1608	0.271	5	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6]2H)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC[6]2H)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	107.5717	0.010	4	107.5717	0.000	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6]CH)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CC[6]CH)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	108.5951	0.599	9	108.5951	0.358	9	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6]HH)(CCO)(H)2	C(CCCH)(CCHH)(O)	H(CCCH)	C(CC[6]HH)(CCO)(H)2	C(CCCH)(CCHH)(O)	H(CCCH)	108.4030	0.000	1	108.4030	0.000	1	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6]HH)(CCO)(H)2	C(CCCO)(CCHH)(O)	H(CCCH)	C(CC[6]HH)(CCO)(H)2	C(CCCO)(CCHH)(O)	H(CCCH)	108.9145	0.025	2	108.9145	0.001	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6]HH)(CCO)(H)2	C(CCHH)(CCHO)(O)	H(CCCH)	C(CC[6]HH)(CCO)(H)2	C(CCHH)(CCHO)(O)	H(CCCH)	109.1307	0.670	6	109.1307	0.449	6	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6]HH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC[6]HH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.4989	0.330	15	108.4989	0.109	15	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6]HH)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CC[6]HH)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	108.7340	0.686	9	108.7340	0.471	9	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6]HH)(CCO)(H)2	C(CC[5,6]CH)(CCHH)(O)	H(CCCH)	C(CC[6]HH)(CCO)(H)2	C(CC[5,6]CH)(CCHH)(O)	H(CCCH)	107.2740	0.014	2	107.2740	0.000	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6]HH)(CCO)(H)2	C(CC[6a]C[6]H)(CCHH)(O)	H(CCCH)	C(CC[6]HH)(CCO)(H)2	C(CC[6a]C[6]H)(CCHH)(O)	H(CCCH)	108.5685	0.044	4	108.5685	0.002	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6]HH)(CCO)(H)2	C(CC[6a]HH)(CCHH)(O)	H(CCCH)	C(CC[6]HH)(CCO)(H)2	C(CC[6a]HH)(CCHH)(O)	H(CCCH)	108.5060	0.010	2	108.5060	0.000	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6]HO)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC[6]HO)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	109.0707	0.528	14	109.0707	0.279	14	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6]PdH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC[6]PdH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.5645	0.021	2	108.5645	0.000	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]2C)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC[6a]2C)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.1870	0.051	2	108.1870	0.003	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]2O)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC[6a]2O)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.5165	0.011	2	108.5165	0.000	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]CC)(CCO)(H)2	C(CCHH)(CHHO)(O)	H(CCCH)	C(CC[6a]CC)(CCO)(H)2	C(CCHH)(CHHO)(O)	H(CCCH)	110.1040	3.285	2	110.1040	10.793	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]CC)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CC[6a]CC)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	108.9700	0.000	1	108.9700	0.000	1	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]CH)(CCO)(H)2	C(CCHH)(CF3)(O)	H(CCCH)	C(CC[6a]CH)(CCO)(H)2	C(CCHH)(CF3)(O)	H(CCCH)	102.5896	7.760	2	102.5896	60.223	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]CH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC[6a]CH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.6940	0.191	11	108.6940	0.037	11	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]CH)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CC[6a]CH)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	108.3100	0.189	5	108.3100	0.036	5	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]CH)(CCO)(H)2	C(CC[6a]HH)(CCHH)(O)	H(CCCH)	C(CC[6a]CH)(CCO)(H)2	C(CC[6a]HH)(CCHH)(O)	H(CCCH)	108.8860	0.018	2	108.8860	0.000	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]CO)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC[6a]CO)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.1636	1.094	10	108.1636	1.196	10	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]C[5]H)(CCO)(H)2	C(CCCO)(CCHH)(O)	H(CCCH)	C(CC[6a]C[5]H)(CCO)(H)2	C(CCCO)(CCHH)(O)	H(CCCH)	108.9820	0.008	2	108.9820	0.000	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]C[5]H)(CCO)(H)2	C(CCHH)(CCl3)(O)	H(CCCH)	C(CC[6a]C[5]H)(CCO)(H)2	C(CCHH)(CCl3)(O)	H(CCCH)	109.6167	0.170	4	109.6167	0.029	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]C[5]H)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC[6a]C[5]H)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.7185	0.429	18	108.7185	0.184	18	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]C[5]H)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	H(CCCH)	C(CC[6a]C[5]H)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	H(CCCH)	108.5197	0.795	6	108.5197	0.632	6	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]C[6]H)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC[6a]C[6]H)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.0400	0.182	2	108.0400	0.033	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC[6a]HH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.7199	0.799	22	108.7199	0.638	22	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HH)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CC[6a]HH)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	108.5552	0.297	13	108.5552	0.088	13	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HH)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	H(CCCH)	C(CC[6a]HH)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	H(CCCH)	108.5630	0.020	2	108.5630	0.000	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HH)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CCCH)	C(CC[6a]HH)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CCCH)	108.5720	0.006	2	108.5720	0.000	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HH)(CCO)(H)2	C(CC[6a]CC)(CCHH)(O)	H(CCCH)	C(CC[6a]HH)(CCO)(H)2	C(CC[6a]CC)(CCHH)(O)	H(CCCH)	109.1010	0.011	2	109.1010	0.000	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HN)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC[6a]HN)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.6328	0.229	6	108.6328	0.053	6	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HN)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CC[6a]HN)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	106.7500	1.437	2	106.7500	2.065	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HO)(CCO)(H)2	C(CCHH)(CCHO)(O)	H(CCCH)	C(CC[6a]HO)(CCO)(H)2	C(CCHH)(CCHO)(O)	H(CCCH)	109.2653	0.176	6	109.2653	0.031	6	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HO)(CCO)(H)2	C(CCHH)(CHHO)(O)	H(CCCH)	C(CC[6a]HO)(CCO)(H)2	C(CCHH)(CHHO)(O)	H(CCCH)	108.7270	0.188	4	108.7270	0.035	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HO)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CC[6a]HO)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	108.6658	0.350	6	108.6658	0.122	6	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HO)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CCCH)	C(CC[6a]HO)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CCCH)	108.4320	0.046	4	108.4320	0.002	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HP)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC[6a]HP)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	109.0456	0.383	13	109.0456	0.147	13	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]OP)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CC[6a]OP)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	107.9330	0.016	4	107.9330	0.000	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CClCH)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CClCH)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	109.3150	0.037	2	109.3150	0.001	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CFeCH)(CCO)(H)2	C(CFeCH)(CCHH)(O)	H(CCCH)	C(CFeCH)(CCO)(H)2	C(CFeCH)(CCHH)(O)	H(CCCH)	110.0905	0.013	2	110.0905	0.000	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CGeCC)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CGeCC)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.5400	0.000	1	108.5400	0.000	1	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CGe[4]CC)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CGe[4]CC)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.6455	0.033	2	108.6455	0.001	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CH3)(CCO)(H)2	C(CCCH)(CCHH)(O)	H(CCCH)	C(CH3)(CCO)(H)2	C(CCCH)(CCHH)(O)	H(CCCH)	108.6059	0.289	8	108.6059	0.083	8	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CH3)(CCO)(H)2	C(CCCO)(CCHH)(O)	H(CCCH)	C(CH3)(CCO)(H)2	C(CCCO)(CCHH)(O)	H(CCCH)	109.0185	0.024	4	109.0185	0.001	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CH3)(CCO)(H)2	C(CCHH)(CC3)(O)	H(CCCH)	C(CH3)(CCO)(H)2	C(CCHH)(CC3)(O)	H(CCCH)	108.8160	0.033	4	108.8160	0.001	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CH3)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CH3)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.2804	1.148	23	108.2804	1.318	23	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CH3)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CH3)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	108.2324	1.414	35	108.2324	2.001	35	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CH3)(CCO)(H)2	C(CC[5]CH)(CCHH)(O)	H(CCCH)	C(CH3)(CCO)(H)2	C(CC[5]CH)(CCHH)(O)	H(CCCH)	107.5610	0.025	2	107.5610	0.001	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CH3)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	H(CCCH)	C(CH3)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	H(CCCH)	108.6200	0.037	2	108.6200	0.001	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CH3)(CCO)(H)2	C(CC[6]CH)(CCHH)(O)	H(CCCH)	C(CH3)(CCO)(H)2	C(CC[6]CH)(CCHH)(O)	H(CCCH)	105.1875	0.319	2	105.1875	0.102	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CH3)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CCCH)	C(CH3)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CCCH)	108.3085	0.026	2	108.3085	0.001	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CH3)(CCO)(H)2	C(CC[6a]2C)(CCHH)(O)	H(CCCH)	C(CH3)(CCO)(H)2	C(CC[6a]2C)(CCHH)(O)	H(CCCH)	108.7400	0.000	1	108.7400	0.000	1	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CH3)(CCO)(H)2	C(CC[6a]2C[5])(CCHH)(O)	H(CCCH)	C(CH3)(CCO)(H)2	C(CC[6a]2C[5])(CCHH)(O)	H(CCCH)	109.0565	0.011	2	109.0565	0.000	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CHHN)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CHHN)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	109.1780	0.101	3	109.1780	0.010	3	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CHHN)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CHHN)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	109.3065	0.039	2	109.3065	0.002	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CHHO)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CHHO)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.6530	0.037	2	108.6530	0.001	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CHHO)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	C(CHHO)(CCO)(H)2	C(CCHH)2(O)	H(CCCH)	109.1065	0.036	2	109.1065	0.001	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CHHS)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CHHS)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	109.1150	0.146	3	109.1150	0.021	3	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CHHS)(CCO)(H)2	C(CC[6a]HH)(CCHH)(O)	H(CCCH)	C(CHHS)(CCO)(H)2	C(CC[6a]HH)(CCHH)(O)	H(CCCH)	109.2575	0.032	2	109.2575	0.001	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CHPP)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CHPP)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	109.0703	0.143	3	109.0703	0.021	3	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CIrCH)(CCO)(H)2	C(CIrCH)(CCHH)(O)	H(CCCH)	C(CIrCH)(CCO)(H)2	C(CIrCH)(CCHH)(O)	H(CCCH)	109.3170	0.085	4	109.3170	0.007	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CN[5]HH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CN[5]HH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.7020	0.362	3	108.7020	0.131	3	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CN[5]HH)(CCO)(H)2	C(CC[5a]CC)(CCHH)(O)	H(CCCH)	C(CN[5]HH)(CCO)(H)2	C(CC[5a]CC)(CCHH)(O)	H(CCCH)	110.8215	0.023	2	110.8215	0.001	2	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CN[5a]CC)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CN[5a]CC)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	107.8948	0.073	4	107.8948	0.005	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(CN[5a]CH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	C(CN[5a]CH)(CCO)(H)2	C(CCHH)(CH3)(O)	H(CCCH)	108.2530	0.050	4	108.2530	0.003	4	108.5746	1.090	1006	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-4:H-1:	C-4:	C(CCHH)(CHN)(H)2	C(CCHH)(NC3)(H)	H(CCCH)	C(CCHH)(CHN)(H)2	C(CCHH)(NC3)(H)	H(CCCH)	110.0312	3.912	10	110.0312	15.305	10	110.3422	23.100	12	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C-4:N-4:H-1:	C-4:	C(CCHH)(CHN)(H)2	C(CCHH)(NH3)(H)	H(CCCH)	C(CCHH)(CHN)(H)2	C(CCHH)(NH3)(H)	H(CCCH)	111.8975	10.514	2	111.8975	110.544	2	110.3422	23.100	12	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:O-1:	C-4:	C(CC[5]CH)(CC[3]O)(H)2	C(C[3]C[3]O[3]H)(CCHH)(O)	H(CCCH)	C(CC[5]CH)(CC[3]O)(H)2	C(C[3]C[3]O[3]H)(CCHH)(O)	H(CCCH)	108.4980	0.027	2	108.4980	0.001	2	108.4980	0.001	2	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C[4]-4:C-4:O-1:	C-4:	C(CC[6]HH)(CC[4]O)(H)2	C(C[4]C[4]2H)(CCHH)(O)	H(CCCH)	C(CC[6]HH)(CC[4]O)(H)2	C(C[4]C[4]2H)(CCHH)(O)	H(CCCH)	108.9671	0.472	7	108.9671	0.222	7	108.9671	0.222	7	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[3]HH)(CC[5]O)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(O)	H(CCCH)	C(CC[3]HH)(CC[5]O)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(O)	H(CCCH)	105.1410	0.177	2	105.1410	0.031	2	108.3635	1.584	24	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]CH)(CC[5]O)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	H(CCCH)	C(CC[5]CH)(CC[5]O)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	H(CCCH)	109.7210	0.030	2	109.7210	0.001	2	108.3635	1.584	24	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]CH)(CC[5]O)(H)2	C(C[5]C[5]2H)(CCHH)(O)	H(CCCH)	C(CC[5]CH)(CC[5]O)(H)2	C(C[5]C[5]2H)(CCHH)(O)	H(CCCH)	107.6015	0.199	2	107.6015	0.039	2	108.3635	1.584	24	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]HH)(CC[5]O)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(O)	H(CCCH)	C(CC[5]HH)(CC[5]O)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(O)	H(CCCH)	108.7165	0.006	2	108.7165	0.000	2	108.3635	1.584	24	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]HH)(CC[5]O)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	H(CCCH)	C(CC[5]HH)(CC[5]O)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	H(CCCH)	109.8870	0.004	2	109.8870	0.000	2	108.3635	1.584	24	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5]SiH)(CC[5]O)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(O)	H(CCCH)	C(CC[5]SiH)(CC[5]O)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(O)	H(CCCH)	107.3995	1.423	2	107.3995	2.026	2	108.3635	1.584	24	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[6a]HH)(CC[5]O)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	H(CCCH)	C(CC[6a]HH)(CC[5]O)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	H(CCCH)	108.6983	0.174	6	108.6983	0.030	6	108.3635	1.584	24	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[6a]HO)(CC[5]O)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	H(CCCH)	C(CC[6a]HO)(CC[5]O)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	H(CCCH)	108.1600	0.048	2	108.1600	0.002	2	108.3635	1.584	24	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CN[6]HH)(CC[5]O)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	H(CCCH)	C(CN[6]HH)(CC[5]O)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	H(CCCH)	108.5845	0.021	2	108.5845	0.000	2	108.3635	1.584	24	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CN[6a]HH)(CC[5]O)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	H(CCCH)	C(CN[6a]HH)(CC[5]O)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	H(CCCH)	109.0565	0.011	2	109.0565	0.000	2	108.3635	1.584	24	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[5]HH)(CC[6]O)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(O)	H(CCCH)	C(CC[5]HH)(CC[6]O)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(O)	H(CCCH)	108.2185	0.013	2	108.2185	0.000	2	108.3766	0.249	20	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[5a]CC)(CC[6]O)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(O)	H(CCCH)	C(CC[5a]CC)(CC[6]O)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(O)	H(CCCH)	108.1410	0.063	3	108.1410	0.004	3	108.3766	0.249	20	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6]CC)(CC[6]O)(H)2	C(C[6]C[6]O[6]C)(CCHH)(O)	H(CCCH)	C(CC[6]CC)(CC[6]O)(H)2	C(C[6]C[6]O[6]C)(CCHH)(O)	H(CCCH)	107.9865	1.227	2	107.9865	1.505	2	108.3766	0.249	20	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6a]CH)(CC[6]O)(H)2	C(C[6]C[6]2H)(CCHH)(O)	H(CCCH)	C(CC[6a]CH)(CC[6]O)(H)2	C(C[6]C[6]2H)(CCHH)(O)	H(CCCH)	108.8875	0.008	2	108.8875	0.000	2	108.3766	0.249	20	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6a]HH)(CC[6]O)(H)2	C(C[6]C[6]2C)(CCHH)(O)	H(CCCH)	C(CC[6a]HH)(CC[6]O)(H)2	C(C[6]C[6]2C)(CCHH)(O)	H(CCCH)	108.6940	0.750	3	108.6940	0.563	3	108.3766	0.249	20	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CN[5]HH)(CC[6]O)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(O)	H(CCCH)	C(CN[5]HH)(CC[6]O)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(O)	H(CCCH)	108.3554	0.324	8	108.3554	0.105	8	108.3766	0.249	20	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:	C-4:	C(CHHN)(CHN)(H)2	C(NCoCC)(CCHH)(H)	H(CCCH)	C(CHHN)(CHN)(H)2	C(NCoCC)(CCHH)(H)	H(CCCH)	110.6970	5.552	2	110.6970	30.827	2	109.0573	15.065	6	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:	C-4:	C(CHHN)(CHN)(H)2	C(NMnHH)(CCHH)(H)	H(CCCH)	C(CHHN)(CHN)(H)2	C(NMnHH)(CCHH)(H)	H(CCCH)	106.1720	0.888	2	106.1720	0.789	2	109.0573	15.065	6	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:	C-4:	C(CHHN)(CHN)(H)2	C(NNiHH)(CCHH)(H)	H(CCCH)	C(CHHN)(CHN)(H)2	C(NNiHH)(CCHH)(H)	H(CCCH)	110.3030	4.311	2	110.3030	18.581	2	109.0573	15.065	6	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	P-4:C-4:H-1:	C-4:	C(CCHH)(CHP)(H)2	C(PC[6]2Ru)(CCHH)(H)	H(CCCH)	C(CCHH)(CHP)(H)2	C(PC[6]2Ru)(CCHH)(H)	H(CCCH)	108.0200	0.152	4	108.0200	0.023	4	107.8613	2.928	15	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	P-4:C-4:H-1:	C-4:	C(CCHH)(CHP)(H)2	C(PC[6a]PtC)(CCHH)(H)	H(CCCH)	C(CCHH)(CHP)(H)2	C(PC[6a]PtC)(CCHH)(H)	H(CCCH)	108.0885	0.545	2	108.0885	0.297	2	107.8613	2.928	15	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	P-4:C-4:H-1:	C-4:	C(CCHH)(CHP)(H)2	C(PPtCC)(CCHH)(H)	H(CCCH)	C(CCHH)(CHP)(H)2	C(PPtCC)(CCHH)(H)	H(CCCH)	108.7712	0.220	4	108.7712	0.049	4	107.8613	2.928	15	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	P-4:C-4:H-1:	C-4:	C(CH3)(CHP)(H)2	C(PC[6a]3)(CCHH)(H)	H(CCCH)	C(CH3)(CHP)(H)2	C(PC[6a]3)(CCHH)(H)	H(CCCH)	109.1760	0.000	1	109.1760	0.000	1	107.8613	2.928	15	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	P-4:C-4:H-1:	C-4:	C(CHHP)(CHP)(H)2	C(PC[6a]2Ag)(CCHH)(H)	H(CCCH)	C(CHHP)(CHP)(H)2	C(PC[6a]2Ag)(CCHH)(H)	H(CCCH)	108.0185	0.059	2	108.0185	0.003	2	107.8613	2.928	15	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	P-4:C-4:H-1:	C-4:	C(CHHP)(CHP)(H)2	C(PCoCC)(CCHH)(H)	H(CCCH)	C(CHHP)(CHP)(H)2	C(PCoCC)(CCHH)(H)	H(CCCH)	104.6820	3.869	2	104.6820	14.971	2	107.8613	2.928	15	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C-4:C-3:H-1:H-1:	P-4:C-4:O-1:	C-4:	C(CIrCH)(COP)(H)2	C(PIrCC)(CCHH)(O)	H(CCCH)	C(CIrCH)(COP)(H)2	C(PIrCC)(CCHH)(O)	H(CCCH)	108.7045	0.070	2	108.7045	0.005	2	108.7045	0.005	2	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[3]-4:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(CCH)(H)2	C(CC[3]HH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]N[3]H)(CCH)(H)2	C(CC[3]HH)(CCHH)(H)	H(CC[3]CH)	109.0530	0.000	1	109.0530	0.000	1	109.0530	0.000	1	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[3]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[3]C[3,5,6]2C)(CCO)(H)2	C(CC[3]HH)(CH3)(O)	H(CC[3]CH)	C(C[3]C[3,5,6]2C)(CCO)(H)2	C(CC[3]HH)(CH3)(O)	H(CC[3]CH)	109.2310	0.004	2	109.2310	0.000	2	109.6583	0.275	6	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[3]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[3]C[3]2H)(CCO)(H)2	C(CC[3]HH)(CCCH)(O)	H(CC[3]CH)	C(C[3]C[3]2H)(CCO)(H)2	C(CC[3]HH)(CCCH)(O)	H(CC[3]CH)	109.4175	0.026	2	109.4175	0.001	2	109.6583	0.275	6	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[3]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[3]C[3]2H)(CCO)(H)2	C(CC[6a]HN)(CC[3]HH)(O)	H(CC[3]CH)	C(C[3]C[3]2H)(CCO)(H)2	C(CC[6a]HN)(CC[3]HH)(O)	H(CC[3]CH)	110.3265	0.018	2	110.3265	0.000	2	109.6583	0.275	6	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[3x6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[3x6]C[6,6]3)(CCO)(H)2	C(CC[3x6]HH)(CCCH)(O)	H(CC[3x6]CH)	C(C[3x6]C[6,6]3)(CCO)(H)2	C(CC[3x6]HH)(CCCH)(O)	H(CC[3x6]CH)	108.7435	0.057	4	108.7435	0.003	4	108.7435	0.003	4	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[4]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[4]C[4,5]C[4]H)(CCO)(H)2	C(CC[4]HH)(CH3)(O)	H(CC[4]CH)	C(C[4]C[4,5]C[4]H)(CCO)(H)2	C(CC[4]HH)(CH3)(O)	H(CC[4]CH)	108.9730	0.034	2	108.9730	0.001	2	108.9730	0.001	2	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5,5,6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(CCO)(H)2	C(CC[5,5,6]HH)(CCHH)(O)	H(CC[5,5,6]CH)	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(CCO)(H)2	C(CC[5,5,6]HH)(CCHH)(O)	H(CC[5,5,6]CH)	107.9970	0.054	2	107.9970	0.003	2	107.9970	0.003	2	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5,5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5,5]C[5,5]O[5]2)(CCO)(H)2	C(CC[5,5]HH)(CH3)(O)	H(CC[5,5]CH)	C(C[5,5]C[5,5]O[5]2)(CCO)(H)2	C(CC[5,5]HH)(CH3)(O)	H(CC[5,5]CH)	108.2945	0.045	2	108.2945	0.002	2	108.2945	0.002	2	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5,5]-4:C-3:H-1:H-1:	C[3x6]-4:C-4:O-1:	C-4:	C(C[5,5]C[5,5]C[5]2)(CC[3x6]O)(H)2	C(C[3x6]C[4x6]O[6,6]C[6])(CC[5,5]HH)(O)	H(CC[5,5]CH)	C(C[5,5]C[5,5]C[5]2)(CC[3x6]O)(H)2	C(C[3x6]C[4x6]O[6,6]C[6])(CC[5,5]HH)(O)	H(CC[5,5]CH)	108.2490	0.037	2	108.2490	0.001	2	108.2490	0.001	2	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5,6]C[5,5,6]C[5,6,6]H)(CCO)(H)2	C(CC[5,6]HH)(CH3)(O)	H(CC[5,6]CH)	C(C[5,6]C[5,5,6]C[5,6,6]H)(CCO)(H)2	C(CC[5,6]HH)(CH3)(O)	H(CC[5,6]CH)	108.6760	0.007	2	108.6760	0.000	2	108.6897	0.319	13	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)2	C(CC[5,6]HH)(CH3)(O)	H(CC[5,6]CH)	C(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)2	C(CC[5,6]HH)(CH3)(O)	H(CC[5,6]CH)	108.7175	0.005	2	108.7175	0.000	2	108.6897	0.319	13	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5,6]C[5,6]C[5]C[6])(CCO)(H)2	C(CC[5,6]HH)(CCHH)(O)	H(CC[5,6]CH)	C(C[5,6]C[5,6]C[5]C[6])(CCO)(H)2	C(CC[5,6]HH)(CCHH)(O)	H(CC[5,6]CH)	107.4300	0.000	1	107.4300	0.000	1	108.6897	0.319	13	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5,6]C[5,6]C[6]N[5])(CCO)(H)2	C(CC[5,6]HH)(CCCO)(O)	H(CC[5,6]CH)	C(C[5,6]C[5,6]C[6]N[5])(CCO)(H)2	C(CC[5,6]HH)(CCCO)(O)	H(CC[5,6]CH)	108.3623	0.255	4	108.3623	0.065	4	108.6897	0.319	13	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5,6]C[5,6]C[6]O[5])(CCO)(H)2	C(CC[5,6]HH)(CCHH)(O)	H(CC[5,6]CH)	C(C[5,6]C[5,6]C[6]O[5])(CCO)(H)2	C(CC[5,6]HH)(CCHH)(O)	H(CC[5,6]CH)	109.3250	0.040	4	109.3250	0.002	4	108.6897	0.319	13	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:Br-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5]2H)(CCO)(Br)(H)	C(CC[5]BrH)(CCHH)(O)	H(CC[5]BrC)	C(C[5]C[5]2H)(CCO)(Br)(H)	C(CC[5]BrH)(CCHH)(O)	H(CC[5]BrC)	107.9510	0.899	2	107.9510	0.809	2	107.9510	0.809	2	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C(CC[5]HH)(CHHN)(H)	H(CC[5]CH)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C(CC[5]HH)(CHHN)(H)	H(CC[5]CH)	106.2475	0.845	2	106.2475	0.714	2	106.2475	0.714	2	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5,5]C[5]H)(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	C(C[5]C[5,5]C[5]H)(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	108.7057	0.141	4	108.7057	0.020	4	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5,5]O[5]H)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	H(CC[5]CH)	C(C[5]C[5,5]O[5]H)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	H(CC[5]CH)	108.6350	0.041	2	108.6350	0.002	2	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5,6]C[5]H)(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	C(C[5]C[5,6]C[5]H)(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	108.6685	0.013	2	108.6685	0.000	2	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5,6]C[5]O)(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	C(C[5]C[5,6]C[5]O)(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	108.3785	0.067	2	108.3785	0.005	2	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5,6]O[5]H)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	H(CC[5]CH)	C(C[5]C[5,6]O[5]H)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	H(CC[5]CH)	108.9800	0.006	2	108.9800	0.000	2	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5,6]O[5]H)(CCO)(H)2	C(CC[5]HH)(CCHO)(O)	H(CC[5]CH)	C(C[5]C[5,6]O[5]H)(CCO)(H)2	C(CC[5]HH)(CCHO)(O)	H(CC[5]CH)	109.0510	0.017	2	109.0510	0.000	2	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5,6a]C[5]C)(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]C)(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	108.7285	0.029	2	108.7285	0.001	2	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	C(CC[5]HH)(CC3)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	C(CC[5]HH)(CC3)(O)	H(CC[5]CH)	109.1585	0.019	2	109.1585	0.000	2	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	108.2584	0.112	5	108.2584	0.013	5	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5,6a]C[5]O)(CCO)(H)2	C(CC[5]HH)(CCCH)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]O)(CCO)(H)2	C(CC[5]HH)(CCCH)(O)	H(CC[5]CH)	108.6135	0.035	2	108.6135	0.001	2	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5,6a]C[5]O)(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]O)(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	108.6625	0.030	2	108.6625	0.001	2	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5,6a]N[5]H)(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	C(C[5]C[5,6a]N[5]H)(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	108.7660	0.248	4	108.7660	0.062	4	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5]2H)(CCO)(H)2	C(CC[5]HH)(CBrCH)(O)	H(CC[5]CH)	C(C[5]C[5]2H)(CCO)(H)2	C(CC[5]HH)(CBrCH)(O)	H(CC[5]CH)	109.4765	0.670	4	109.4765	0.449	4	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5]2H)(CCO)(H)2	C(CC[5]HH)(CCCH)(O)	H(CC[5]CH)	C(C[5]C[5]2H)(CCO)(H)2	C(CC[5]HH)(CCCH)(O)	H(CC[5]CH)	108.9315	0.021	2	108.9315	0.000	2	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5]2H)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	H(CC[5]CH)	C(C[5]C[5]2H)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	H(CC[5]CH)	108.4704	1.398	15	108.4704	1.955	15	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5]2H)(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	C(C[5]C[5]2H)(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	108.8303	0.056	6	108.8303	0.003	6	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5]2O)(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	C(C[5]C[5]2O)(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	108.8952	0.402	6	108.8952	0.162	6	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	H(CC[5]CH)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	H(CC[5]CH)	109.3110	0.429	4	109.3110	0.184	4	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	108.5669	0.190	10	108.5669	0.036	10	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5]O[5]C)(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	C(C[5]C[5]O[5]C)(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	107.2610	0.092	2	107.2610	0.008	2	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5]O[5]H)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	H(CC[5]CH)	C(C[5]C[5]O[5]H)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	H(CC[5]CH)	107.9772	1.377	11	107.9772	1.896	11	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5]O[5]H)(CCO)(H)2	C(CC[5]HH)(CClHH)(O)	H(CC[5]CH)	C(C[5]C[5]O[5]H)(CCO)(H)2	C(CC[5]HH)(CClHH)(O)	H(CC[5]CH)	108.9670	0.000	1	108.9670	0.000	1	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5]O[5]H)(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	C(C[5]C[5]O[5]H)(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	108.8245	0.042	2	108.8245	0.002	2	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[6a]C[5]N[5])(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	C(C[5]C[6a]C[5]N[5])(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	108.7515	0.023	2	108.7515	0.001	2	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[6a]N[5]O[5])(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	C(C[5]C[6a]N[5]O[5])(CCO)(H)2	C(CC[5]HH)(CH3)(O)	H(CC[5]CH)	108.7605	0.006	2	108.7605	0.000	2	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]N[5,5]C[5]H)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	H(CC[5]CH)	C(C[5]N[5,5]C[5]H)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	H(CC[5]CH)	108.6205	0.049	2	108.6205	0.002	2	108.6217	0.671	100	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:C-4:O-1:	C-4:	C(C[5]C[5]2H)(CC[5,6]O)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5]2H)(CC[5,6]O)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HH)(O)	H(CC[5]CH)	109.1403	1.355	4	109.1403	1.837	4	109.1403	1.837	4	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(C[5]C[5]2C)(CC[5]O)(H)2	C(C[5]C[5]2C)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5]2C)(CC[5]O)(H)2	C(C[5]C[5]2C)(CC[5]HH)(O)	H(CC[5]CH)	109.0805	0.037	2	109.0805	0.001	2	109.0805	0.001	2	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[5]-4:C-3:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(C[5]C[5,6]N[5]H)(CC[6]O)(H)2	C(C[6]C[6]2H)(CC[5]HH)(O)	H(CC[5]CH)	C(C[5]C[5,6]N[5]H)(CC[6]O)(H)2	C(C[6]C[6]2H)(CC[5]HH)(O)	H(CC[5]CH)	108.5360	0.004	2	108.5360	0.000	2	108.5360	0.000	2	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6,6]-4:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(C[6,6]C[5,6,6]C[6]O[6])(CCH)(H)2	C(CC[6,6]HH)(CH3)(H)	H(CC[6,6]CH)	C(C[6,6]C[5,6,6]C[6]O[6])(CCH)(H)2	C(CC[6,6]HH)(CH3)(H)	H(CC[6,6]CH)	108.7035	0.009	2	108.7035	0.000	2	108.7035	0.000	2	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6,6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6,6]C[3x6]N[6,6]H)(CCO)(H)2	C(CC[6,6]HH)(CH3)(O)	H(CC[6,6]CH)	C(C[6,6]C[3x6]N[6,6]H)(CCO)(H)2	C(CC[6,6]HH)(CH3)(O)	H(CC[6,6]CH)	108.5270	0.000	1	108.5270	0.000	1	108.5270	0.000	1	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6,6]-4:C-3:H-1:H-1:	C[6,6]-4:C-4:O-1:	C-4:	C(C[6,6]C[4,6,6]C[6,6]O)(CC[6,6]O)(H)2	C(C[6,6]C[4,6,6]C[6,6]O)(CC[6,6]HH)(O)	H(CC[6,6]CH)	C(C[6,6]C[4,6,6]C[6,6]O)(CC[6,6]O)(H)2	C(C[6,6]C[4,6,6]C[6,6]O)(CC[6,6]HH)(O)	H(CC[6,6]CH)	110.3775	0.012	2	110.3775	0.000	2	110.3775	0.000	2	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[3x6]C[6]H)(CCO)(H)2	C(CC[6]HH)(CCCH)(O)	H(CC[6]CH)	C(C[6]C[3x6]C[6]H)(CCO)(H)2	C(CC[6]HH)(CCCH)(O)	H(CC[6]CH)	109.0600	0.010	2	109.0600	0.000	2	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[5,6,6]C[6]H)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	C(C[6]C[5,6,6]C[6]H)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	107.5145	3.549	2	107.5145	12.595	2	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[5,6]C[6]C)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	C(C[6]C[5,6]C[6]C)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	107.9740	0.023	2	107.9740	0.001	2	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[5,6]C[6]H)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CC[6]CH)	C(C[6]C[5,6]C[6]H)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CC[6]CH)	108.1800	0.000	1	108.1800	0.000	1	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[5,6]C[6]H)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	C(C[6]C[5,6]C[6]H)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	108.0554	0.835	12	108.0554	0.696	12	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[5a,6]N[6]H)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CC[6]CH)	C(C[6]C[5a,6]N[6]H)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CC[6]CH)	109.5260	0.000	1	109.5260	0.000	1	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6,6]C[6]C)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	C(C[6]C[6,6]C[6]C)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	104.5310	1.500	2	104.5310	2.251	2	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6,6]C[6]H)(CCO)(H)2	C(CC[6]HH)(CCCH)(O)	H(CC[6]CH)	C(C[6]C[6,6]C[6]H)(CCO)(H)2	C(CC[6]HH)(CCCH)(O)	H(CC[6]CH)	108.6075	0.021	2	108.6075	0.000	2	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6,6a]2H)(CCO)(H)2	C(CC[6]HH)(CC[6]HO)(O)	H(CC[6]CH)	C(C[6]C[6,6a]2H)(CCO)(H)2	C(CC[6]HH)(CC[6]HO)(O)	H(CC[6]CH)	109.1935	0.022	2	109.1935	0.000	2	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6,6a]C[6]H)(CCO)(H)2	C(CC[6]HH)(CC3)(O)	H(CC[6]CH)	C(C[6]C[6,6a]C[6]H)(CCO)(H)2	C(CC[6]HH)(CC3)(O)	H(CC[6]CH)	108.7010	0.000	1	108.7010	0.000	1	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6,6a]C[6]O)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CC[6]CH)	C(C[6]C[6,6a]C[6]O)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CC[6]CH)	108.9265	0.036	2	108.9265	0.001	2	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6,6a]C[6]O)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	C(C[6]C[6,6a]C[6]O)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	108.7110	0.041	3	108.7110	0.002	3	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6,6a]N[5,6]H)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	C(C[6]C[6,6a]N[5,6]H)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	109.6460	0.006	2	109.6460	0.000	2	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6,6a]N[6]H)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	C(C[6]C[6,6a]N[6]H)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	109.1069	0.598	14	109.1069	0.357	14	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6,6a]O[6]C)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	C(C[6]C[6,6a]O[6]C)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	108.7440	0.014	2	108.7440	0.000	2	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6]2C)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	C(C[6]C[6]2C)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	109.0177	0.173	6	109.0177	0.030	6	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6]2H)(CCO)(H)2	C(CC[6]HH)(CC3)(O)	H(CC[6]CH)	C(C[6]C[6]2H)(CCO)(H)2	C(CC[6]HH)(CC3)(O)	H(CC[6]CH)	108.9792	0.491	5	108.9792	0.241	5	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6]2H)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CC[6]CH)	C(C[6]C[6]2H)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CC[6]CH)	108.2860	0.016	2	108.2860	0.000	2	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6]2H)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	C(C[6]C[6]2H)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	107.7899	1.822	20	107.7899	3.319	20	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6]2O)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	C(C[6]C[6]2O)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	108.5876	0.190	8	108.5876	0.036	8	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6]N[6]H)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CC[6]CH)	C(C[6]C[6]N[6]H)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CC[6]CH)	108.5600	0.034	2	108.5600	0.001	2	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6]N[6]H)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	C(C[6]C[6]N[6]H)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	108.7291	0.220	12	108.7291	0.048	12	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6]N[6]H)(CCO)(H)2	C(CN[6a]HH)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6]N[6]H)(CCO)(H)2	C(CN[6a]HH)(CC[6]HH)(O)	H(CC[6]CH)	107.9715	0.115	2	107.9715	0.013	2	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6]O[6]H)(CCO)(H)2	C(CC[6]HH)(CCCO)(O)	H(CC[6]CH)	C(C[6]C[6]O[6]H)(CCO)(H)2	C(CC[6]HH)(CCCO)(O)	H(CC[6]CH)	109.2135	0.049	2	109.2135	0.002	2	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6]O[6]H)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CC[6]CH)	C(C[6]C[6]O[6]H)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CC[6]CH)	108.9207	0.348	3	108.9207	0.121	3	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6]O[6]H)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	C(C[6]C[6]O[6]H)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	108.7837	0.267	8	108.7837	0.071	8	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]N[6]2C)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	C(C[6]N[6]2C)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	108.1855	0.009	2	108.1855	0.000	2	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]N[6]O[6]H)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	C(C[6]N[6]O[6]H)(CCO)(H)2	C(CC[6]HH)(CH3)(O)	H(CC[6]CH)	108.8805	0.026	2	108.8805	0.001	2	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]O[6]2H)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CC[6]CH)	C(C[6]O[6]2H)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	H(CC[6]CH)	109.0435	0.046	2	109.0435	0.002	2	108.4973	1.263	126	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C-4:N-4:O-1:	C-4:	C(C[6]C[6]2H)(CNO)(H)2	C(CC[6]HH)(NCHH)(O)	H(CC[6]CH)	C(C[6]C[6]2H)(CNO)(H)2	C(CC[6]HH)(NCHH)(O)	H(CC[6]CH)	109.6780	0.016	2	109.6780	0.000	2	109.6780	0.000	2	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[3]-4:C-4:O-1:	C-4:	C(C[6]C[6]2H)(CC[3]O)(H)2	C(C[3]C[3]2H)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6]2H)(CC[3]O)(H)2	C(C[3]C[3]2H)(CC[6]HH)(O)	H(CC[6]CH)	108.7325	0.028	2	108.7325	0.001	2	108.7227	0.018	6	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[3]-4:C-4:O-1:	C-4:	C(C[6]C[6]O[6]C)(CC[3]O)(H)2	C(C[3]C[3]2H)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6]O[6]C)(CC[3]O)(H)2	C(C[3]C[3]2H)(CC[6]HH)(O)	H(CC[6]CH)	108.7177	0.172	4	108.7177	0.030	4	108.7227	0.018	6	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(C[6]C[6]2H)(CC[5]O)(H)2	C(C[5]C[5,5]C[5]H)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6]2H)(CC[5]O)(H)2	C(C[5]C[5,5]C[5]H)(CC[6]HH)(O)	H(CC[6]CH)	109.2830	1.037	8	109.2830	1.076	8	109.2830	1.076	8	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(C[6]C[6,6a]C[6]H)(CC[6]O)(H)2	C(C[6]C[6]2H)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6,6a]C[6]H)(CC[6]O)(H)2	C(C[6]C[6]2H)(CC[6]HH)(O)	H(CC[6]CH)	108.4695	0.039	2	108.4695	0.002	2	108.2265	1.146	8	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(C[6]C[6]2C)(CC[6]O)(H)2	C(C[6]C[6]2H)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6]2C)(CC[6]O)(H)2	C(C[6]C[6]2H)(CC[6]HH)(O)	H(CC[6]CH)	107.5545	0.011	4	107.5545	0.000	4	108.2265	1.146	8	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	C[6]-4:C-3:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:	C(C[6]C[6]O[6]H)(CC[6]O)(H)2	C(C[6]C[6]2H)(CC[6]HH)(O)	H(CC[6]CH)	C(C[6]C[6]O[6]H)(CC[6]O)(H)2	C(C[6]C[6]2H)(CC[6]HH)(O)	H(CC[6]CH)	109.3275	1.916	2	109.3275	3.669	2	108.2265	1.146	8	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	N-4:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(NAlCC)(CCH)(H)2	C(CHHN)2(H)	H(CCHN)	C(NAlCC)(CCH)(H)2	C(CHHN)2(H)	H(CCHN)	108.7870	0.068	4	108.7870	0.005	4	108.6589	6.185	15	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	N-4:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(NCuCH)(CCH)(H)2	C(CHHN)2(H)	H(CCHN)	C(NCuCH)(CCH)(H)2	C(CHHN)2(H)	H(CCHN)	104.1850	5.609	2	104.1850	31.458	2	108.6589	6.185	15	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	N-4:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(NFeCC)(CCH)(H)2	C(CHHN)2(H)	H(CCHN)	C(NFeCC)(CCH)(H)2	C(CHHN)2(H)	H(CCHN)	108.7090	0.091	2	108.7090	0.008	2	108.6589	6.185	15	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	N-4:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(NFeCH)(CCH)(H)2	C(CHHN)2(H)	H(CCHN)	C(NFeCH)(CCH)(H)2	C(CHHN)2(H)	H(CCHN)	109.9520	0.008	2	109.9520	0.000	2	108.6589	6.185	15	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	N-4:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(NH3)(CCH)(H)2	C(CHHN)2(H)	H(CCHN)	C(NH3)(CCH)(H)2	C(CHHN)2(H)	H(CCHN)	110.9175	0.954	2	110.9175	0.910	2	108.6589	6.185	15	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	N-4:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(NNiCC)(CCH)(H)2	C(CHHN)2(H)	H(CCHN)	C(NNiCC)(CCH)(H)2	C(CHHN)2(H)	H(CCHN)	109.0697	0.139	3	109.0697	0.019	3	108.6589	6.185	15	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	N-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(NCHH)(CCO)(H)2	C(CCHO)(CHHN)(O)	H(CCHN)	C(NCHH)(CCO)(H)2	C(CCHO)(CHHN)(O)	H(CCHN)	109.2660	0.030	4	109.2660	0.001	4	109.2660	0.001	4	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	N-4:C-3:H-1:H-1:	C-4:N-4:H-1:	C-4:	C(NH3)(CHN)(H)2	C(CHHN)(NCHH)(H)	H(CCHN)	C(NH3)(CHN)(H)2	C(CHHN)(NCHH)(H)	H(CCHN)	113.7900	5.720	4	113.7900	32.716	4	113.7900	32.716	4	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	N-4:C-3:H-1:H-1:	N-4:C-4:H-1:	C-4:	C(NCoCH)(CHN)(H)2	C(NCoCH)(CHHN)(H)	H(CCHN)	C(NCoCH)(CHN)(H)2	C(NCoCH)(CHHN)(H)	H(CCHN)	112.9955	3.348	2	112.9955	11.210	2	110.1303	13.943	8	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	N-4:C-3:H-1:H-1:	N-4:C-4:H-1:	C-4:	C(NCuCC)(CHN)(H)2	C(NCuCH)(CHHN)(H)	H(CCHN)	C(NCuCC)(CHN)(H)2	C(NCuCH)(CHHN)(H)	H(CCHN)	112.6050	5.257	2	112.6050	27.632	2	110.1303	13.943	8	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	N-4:C-3:H-1:H-1:	N-4:C-4:H-1:	C-4:	C(NMnHH)(CHN)(H)2	C(NMnHH)(CHHN)(H)	H(CCHN)	C(NMnHH)(CHN)(H)2	C(NMnHH)(CHHN)(H)	H(CCHN)	108.0870	0.004	2	108.0870	0.000	2	110.1303	13.943	8	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	N-4:C-3:H-1:H-1:	N-4:C-4:H-1:	C-4:	C(NZnHH)(CHN)(H)2	C(NZnHH)(CHHN)(H)	H(CCHN)	C(NZnHH)(CHN)(H)2	C(NZnHH)(CHHN)(H)	H(CCHN)	106.8335	0.054	2	106.8335	0.003	2	110.1303	13.943	8	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	P-4:C-3:H-1:H-1:	C-4:C-4:H-1:	C-4:	C(PCoCC)(CCH)(H)2	C(CHHP)2(H)	H(CCHP)	C(PCoCC)(CCH)(H)2	C(CHHP)2(H)	H(CCHP)	111.9723	4.769	4	111.9723	22.746	4	111.9723	22.746	4	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	P-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(PC[6a]2O)(CCO)(H)2	C(CCHO)(CHHP)(O)	H(CCHP)	C(PC[6a]2O)(CCO)(H)2	C(CCHO)(CHHP)(O)	H(CCHP)	108.3826	0.186	8	108.3826	0.034	8	108.5435	0.205	20	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	P-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(PC[6a]2O)(CCO)(H)2	C(CHHP)(CC3)(O)	H(CCHP)	C(PC[6a]2O)(CCO)(H)2	C(CHHP)(CC3)(O)	H(CCHP)	108.2715	0.005	2	108.2715	0.000	2	108.5435	0.205	20	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	P-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(PC[6a]3)(CCO)(H)2	C(CHHP)(CH3)(O)	H(CCHP)	C(PC[6a]3)(CCO)(H)2	C(CHHP)(CH3)(O)	H(CCHP)	108.7266	0.573	10	108.7266	0.328	10	108.5435	0.205	20	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	P-4:C-3:H-1:H-1:	C-4:P-4:H-1:	C-4:	C(PCCW)(CHP)(H)2	C(CHHP)(PCCW)(H)	H(CCHP)	C(PCCW)(CHP)(H)2	C(CHHP)(PCCW)(H)	H(CCHP)	111.8200	5.330	2	111.8200	28.411	2	111.8200	28.411	2	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	P-4:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:	C(PC[6a]2C[5])(CC[5]O)(H)2	C(C[5]C[5]2Fe)(CHHP)(O)	H(CCHP)	C(PC[6a]2C[5])(CC[5]O)(H)2	C(C[5]C[5]2Fe)(CHHP)(O)	H(CCHP)	109.1795	0.032	2	109.1795	0.001	2	109.1795	0.001	2	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	S-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(SC[6a]OO)(CCO)(H)2	C(CCHH)(CHHS)(O)	H(CCHS)	C(SC[6a]OO)(CCO)(H)2	C(CCHH)(CHHS)(O)	H(CCHS)	108.9305	0.074	2	108.9305	0.006	2	108.8680	0.198	5	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	S-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(SC[6a]OO)(CCO)(H)2	C(CHHS)(CH3)(O)	H(CCHS)	C(SC[6a]OO)(CCO)(H)2	C(CHHS)(CH3)(O)	H(CCHS)	108.8263	0.622	3	108.8263	0.386	3	108.8680	0.198	5	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:1:	4:	S-4:C-3:H-1:H-1:	C[5,6]-4:C-4:O-1:	C-4:	C(SC[6a]OO)(CC[5,6]O)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CHHS)(O)	H(CCHS)	C(SC[6a]OO)(CC[5,6]O)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CHHS)(O)	H(CCHS)	109.3518	3.354	6	109.3518	11.249	6	109.3518	11.249	6	108.6389	1.906	1546	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	B-4:C-4:C-2:	C-4:	C(CCHH)(CBC)(H)2	C(BC[6a]3)(CCHH)(CC)	H(CCCH)	C(CCHH)(CBC)(H)2	C(BC[6a]3)(CCHH)(CC)	H(CCCH)	108.3710	0.234	4	108.3710	0.055	4	108.3710	0.055	4	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-2:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)2(CC)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)2(CC)	H(CCCH)	108.2770	0.000	1	108.2770	0.000	1	108.2371	0.010	9	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-2:	C-4:	C(CH3)(CCC)(H)2	C(CCHH)2(CC)	H(CCCH)	C(CH3)(CCC)(H)2	C(CCHH)2(CC)	H(CCCH)	108.1948	0.093	6	108.1948	0.009	6	108.2371	0.010	9	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-2:	C-4:	C(CH3)(CCC)(H)2	C(CC[6a]2C)(CCHH)(CC)	H(CCCH)	C(CH3)(CCC)(H)2	C(CC[6a]2C)(CCHH)(CC)	H(CCCH)	108.3440	0.041	2	108.3440	0.002	2	108.2371	0.010	9	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCCH)(CCN)(H)2	C(CCHH)(CH3)(NN)	H(CCCH)	C(CCCH)(CCN)(H)2	C(CCHH)(CH3)(NN)	H(CCCH)	107.3045	0.111	2	107.3045	0.012	2	108.5258	0.693	111	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCCN)(CCN)(H)2	C(CCHH)(CH3)(NC)	H(CCCH)	C(CCCN)(CCN)(H)2	C(CCHH)(CH3)(NC)	H(CCCH)	107.8202	0.206	9	107.8202	0.043	9	108.5258	0.693	111	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCCN)(CCN)(H)2	C(CCHH)(CH3)(NN)	H(CCCH)	C(CCCN)(CCN)(H)2	C(CCHH)(CH3)(NN)	H(CCCH)	107.2588	0.315	4	107.2588	0.099	4	108.5258	0.693	111	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCCO)(CCN)(H)2	C(CCHH)(CH3)(NN)	H(CCCH)	C(CCCO)(CCN)(H)2	C(CCHH)(CH3)(NN)	H(CCCH)	108.1430	0.089	3	108.1430	0.008	3	108.5258	0.693	111	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCHH)(CCN)(H)2	C(CCCH)(CCHH)(NO)	H(CCCH)	C(CCHH)(CCN)(H)2	C(CCCH)(CCHH)(NO)	H(CCCH)	108.6575	0.049	2	108.6575	0.002	2	108.5258	0.693	111	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCHH)(CCN)(H)2	C(CCHH)(CCHS)(NN)	H(CCCH)	C(CCHH)(CCN)(H)2	C(CCHH)(CCHS)(NN)	H(CCCH)	108.8985	0.025	2	108.8985	0.001	2	108.5258	0.693	111	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCHH)(CCN)(H)2	C(CCHH)(CCHS)(NO)	H(CCCH)	C(CCHH)(CCN)(H)2	C(CCHH)(CCHS)(NO)	H(CCCH)	108.5645	0.026	2	108.5645	0.001	2	108.5258	0.693	111	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCHH)(CCN)(H)2	C(CCHH)(CH3)(NN)	H(CCCH)	C(CCHH)(CCN)(H)2	C(CCHH)(CH3)(NN)	H(CCCH)	108.4387	0.947	7	108.4387	0.896	7	108.5258	0.693	111	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCHH)(CCN)(H)2	C(CCHH)2(NN)	H(CCCH)	C(CCHH)(CCN)(H)2	C(CCHH)2(NN)	H(CCCH)	108.3776	0.460	30	108.3776	0.211	30	108.5258	0.693	111	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CCHH)(CCN)(H)2	C(CCHH)2(NO)	H(CCCH)	C(CCHH)(CCN)(H)2	C(CCHH)2(NO)	H(CCCH)	108.5888	1.280	4	108.5888	1.640	4	108.5258	0.693	111	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CC[6]HH)(CCN)(H)2	C(CCHH)(CH3)(NN)	H(CCCH)	C(CC[6]HH)(CCN)(H)2	C(CCHH)(CH3)(NN)	H(CCCH)	109.3000	0.000	1	109.3000	0.000	1	108.5258	0.693	111	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CC[6a]CH)(CCN)(H)2	C(CCHH)(CH3)(NN)	H(CCCH)	C(CC[6a]CH)(CCN)(H)2	C(CCHH)(CH3)(NN)	H(CCCH)	108.6090	0.040	2	108.6090	0.002	2	108.5258	0.693	111	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CC[6a]HH)(CCN)(H)2	C(CCHH)(CF3)(NC)	H(CCCH)	C(CC[6a]HH)(CCN)(H)2	C(CCHH)(CF3)(NC)	H(CCCH)	109.3165	0.024	4	109.3165	0.001	4	108.5258	0.693	111	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CC[6a]HH)(CCN)(H)2	C(CCHH)(CH3)(NN)	H(CCCH)	C(CC[6a]HH)(CCN)(H)2	C(CCHH)(CH3)(NN)	H(CCCH)	108.6724	0.740	10	108.6724	0.547	10	108.5258	0.693	111	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CC[6a]HH)(CCN)(H)2	C(CCHH)(CH3)(NO)	H(CCCH)	C(CC[6a]HH)(CCN)(H)2	C(CCHH)(CH3)(NO)	H(CCCH)	108.1345	0.037	2	108.1345	0.001	2	108.5258	0.693	111	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CH3)(CCN)(H)2	C(CCHH)(CH3)(NN)	H(CCCH)	C(CH3)(CCN)(H)2	C(CCHH)(CH3)(NN)	H(CCCH)	108.7272	0.491	13	108.7272	0.241	13	108.5258	0.693	111	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CH3)(CCN)(H)2	C(CCHH)(CH3)(NO)	H(CCCH)	C(CH3)(CCN)(H)2	C(CCHH)(CH3)(NO)	H(CCCH)	109.9260	0.041	2	109.9260	0.002	2	108.5258	0.693	111	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CH3)(CCN)(H)2	C(CCHH)2(NN)	H(CCCH)	C(CH3)(CCN)(H)2	C(CCHH)2(NN)	H(CCCH)	109.3897	1.721	8	109.3897	2.961	8	108.5258	0.693	111	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CH3)(CCN)(H)2	C(CC[5]HH)(CCHH)(NN)	H(CCCH)	C(CH3)(CCN)(H)2	C(CC[5]HH)(CCHH)(NN)	H(CCCH)	108.5595	0.046	2	108.5595	0.002	2	108.5258	0.693	111	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(CH3)(CCN)(H)2	C(CC[6a]HH)(CCHH)(NN)	H(CCCH)	C(CH3)(CCN)(H)2	C(CC[6a]HH)(CCHH)(NN)	H(CCCH)	109.2965	0.012	2	109.2965	0.000	2	108.5258	0.693	111	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CCCO)(CCO)(H)2	C(CCHH)(CH3)(ORh)	H(CCCH)	C(CCCO)(CCO)(H)2	C(CCHH)(CH3)(ORh)	H(CCCH)	108.4470	0.000	1	108.4470	0.000	1	108.9752	0.472	45	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CC[5]HH)(CCO)(H)2	C(CCHH)2(OH)	H(CCCH)	C(CC[5]HH)(CCO)(H)2	C(CCHH)2(OH)	H(CCCH)	110.5183	0.102	3	110.5183	0.010	3	108.9752	0.472	45	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CC[6]HO)(CCO)(H)2	C(CCHH)(CH3)(OMn)	H(CCCH)	C(CC[6]HO)(CCO)(H)2	C(CCHH)(CH3)(OMn)	H(CCCH)	108.4592	0.100	4	108.4592	0.010	4	108.9752	0.472	45	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CC[6]HO)(CCO)(H)2	C(CCHH)(CH3)(ORe)	H(CCCH)	C(CC[6]HO)(CCO)(H)2	C(CCHH)(CH3)(ORe)	H(CCCH)	108.1413	0.162	3	108.1413	0.026	3	108.9752	0.472	45	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CH3)(CCO)(H)2	C(CCHH)2(OIr)	H(CCCH)	C(CH3)(CCO)(H)2	C(CCHH)2(OIr)	H(CCCH)	108.6215	0.095	2	108.6215	0.009	2	108.9752	0.472	45	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CH3)(CCO)(H)2	C(CCHH)2(ORh)	H(CCCH)	C(CH3)(CCO)(H)2	C(CCHH)2(ORh)	H(CCCH)	108.6714	0.475	8	108.6714	0.225	8	108.9752	0.472	45	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CIrHH)(CCO)(H)2	C(CCHH)2(OIr)	H(CCCH)	C(CIrHH)(CCO)(H)2	C(CCHH)2(OIr)	H(CCCH)	108.3955	0.012	2	108.3955	0.000	2	108.9752	0.472	45	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CPdCH)(CCO)(H)2	C(CCHH)(CH3)(OPd)	H(CCCH)	C(CPdCH)(CCO)(H)2	C(CCHH)(CH3)(OPd)	H(CCCH)	109.5245	0.275	6	109.5245	0.075	6	108.9752	0.472	45	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CPdHH)(CCO)(H)2	C(CCHH)(CH3)(OPd)	H(CCCH)	C(CPdHH)(CCO)(H)2	C(CCHH)(CH3)(OPd)	H(CCCH)	108.9014	0.336	14	108.9014	0.113	14	108.9752	0.472	45	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(CRuCH)(CCO)(H)2	C(CCHH)(CH3)(ORu)	H(CCCH)	C(CRuCH)(CCO)(H)2	C(CCHH)(CH3)(ORu)	H(CCCH)	110.2240	0.047	2	110.2240	0.002	2	108.9752	0.472	45	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:P-4:C-2:	C-4:	C(CCHH)(CCP)(H)2	C(CCHH)(PC3)(CC)	H(CCCH)	C(CCHH)(CCP)(H)2	C(CCHH)(PC3)(CC)	H(CCCH)	107.8715	0.226	4	107.8715	0.051	4	108.2280	0.336	6	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	C-4:P-4:C-2:	C-4:	C(CH3)(CCP)(H)2	C(CCHH)(PC3)(CC)	H(CCCH)	C(CH3)(CCP)(H)2	C(CCHH)(PC3)(CC)	H(CCCH)	108.9410	0.023	2	108.9410	0.001	2	108.2280	0.336	6	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C-4:C-3:H-1:H-1:	P-4:C-4:C-2:	C-4:	C(COsCC)(CCP)(H)2	C(POsCC)(CCHH)(CH)	H(CCCH)	C(COsCC)(CCP)(H)2	C(POsCC)(CCHH)(CH)	H(CCCH)	112.9000	4.195	2	112.9000	17.594	2	112.9000	17.594	2	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(C[5]C[5]O[5]H)(CCN)(H)2	C(CC[5]HH)(CH3)(NN)	H(CC[5]CH)	C(C[5]C[5]O[5]H)(CCN)(H)2	C(CC[5]HH)(CH3)(NN)	H(CC[5]CH)	109.4010	0.007	2	109.4010	0.000	2	108.8468	0.411	4	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(C[5]N[5,5]C[5]H)(CCN)(H)2	C(CC[5]HH)(CCHH)(NN)	H(CC[5]CH)	C(C[5]N[5,5]C[5]H)(CCN)(H)2	C(CC[5]HH)(CCHH)(NN)	H(CC[5]CH)	108.2925	0.060	2	108.2925	0.004	2	108.8468	0.411	4	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(C[6]C[6]2O)(CCN)(H)2	C(CC[6]HH)(CCCH)(NN)	H(CC[6]CH)	C(C[6]C[6]2O)(CCN)(H)2	C(CC[6]HH)(CCCH)(NN)	H(CC[6]CH)	109.2255	2.146	2	109.2255	4.606	2	109.2255	4.606	2	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	N-4:C-3:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(NCoHH)(CCO)(H)2	C(CHHN)(CH3)(OCo)	H(CCHN)	C(NCoHH)(CCO)(H)2	C(CHHN)(CH3)(OCo)	H(CCHN)	108.8205	2.080	2	108.8205	4.325	2	108.6048	1.041	6	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	N-4:C-3:H-1:H-1:	C-4:C-4:O-2:	C-4:	C(NSnCC)(CCO)(H)2	C(CHHN)(CH3)(OSn)	H(CCHN)	C(NSnCC)(CCO)(H)2	C(CHHN)(CH3)(OSn)	H(CCHN)	108.4970	0.497	4	108.4970	0.247	4	108.6048	1.041	6	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	P[6]-4:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:	C(P[6]O[6]2O)(CCN)(H)2	C(CP[6]HH)(CH3)(NN)	H(CP[6]CH)	C(P[6]O[6]2O)(CCN)(H)2	C(CP[6]HH)(CH3)(NN)	H(CP[6]CH)	108.5000	0.000	1	108.5000	0.000	1	108.5000	0.000	1	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:2:	4:	S-4:C-3:H-1:H-1:	C-4:C-4:C-2:	C-4:	C(SC[6a]OO)(CCC)(H)2	C(CHHS)(CH3)(CC)	H(CCHS)	C(SC[6a]OO)(CCC)(H)2	C(CHHS)(CH3)(CC)	H(CCHS)	108.4970	0.017	2	108.4970	0.000	2	108.4970	0.000	2	108.6666	0.911	192	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	As-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(AsPdCC)(CCC)(H)2	C(CAsHH)(CH3)(CHH)	H(CAsCH)	C(AsPdCC)(CCC)(H)2	C(CAsHH)(CH3)(CHH)	H(CAsCH)	108.3869	0.430	21	108.3869	0.185	21	108.4579	0.187	27	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	As-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(AsPtCC)(CCC)(H)2	C(CAsHH)(CH3)(CHH)	H(CAsCH)	C(AsPtCC)(CCC)(H)2	C(CAsHH)(CH3)(CHH)	H(CAsCH)	108.7065	0.372	6	108.7065	0.139	6	108.4579	0.187	27	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	B-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(BC[6a]3)(CCC)(H)2	C(CBHH)(CH3)(CCC)	H(CBCH)	C(BC[6a]3)(CCC)(H)2	C(CBHH)(CH3)(CCC)	H(CBCH)	108.0050	0.064	3	108.0050	0.004	3	108.0050	0.004	3	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	B-4:C-3:H-1:H-1:	C-4:C-4:N-3:	C-4:	C(BC[6a]3)(CCN)(H)2	C(CBHH)(CC3)(NCH)	H(CBCH)	C(BC[6a]3)(CCN)(H)2	C(CBHH)(CC3)(NCH)	H(CBCH)	106.9380	0.007	2	106.9380	0.000	2	106.9380	0.000	2	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	B-4:C-4:C-3:	C-4:	C(CCHH)(CBC)(H)2	C(BC[6a]3)(CCHH)(CCP)	H(CCCH)	C(CCHH)(CBC)(H)2	C(BC[6a]3)(CCHH)(CCP)	H(CCCH)	107.2790	0.057	2	107.2790	0.003	2	107.2790	0.003	2	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC3)(CCC)(H)2	C(CCHH)(CH3)(CCC)	H(CCCH)	C(CC3)(CCC)(H)2	C(CCHH)(CH3)(CCC)	H(CCCH)	107.7620	0.011	2	107.7620	0.000	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC3)(CCC)(H)2	C(CCHH)(CH3)(COO)	H(CCCH)	C(CC3)(CCC)(H)2	C(CCHH)(CH3)(COO)	H(CCCH)	107.9585	0.026	2	107.9585	0.001	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC3)(CCC)(H)2	C(CCHH)2(CHH)	H(CCCH)	C(CC3)(CCC)(H)2	C(CCHH)2(CHH)	H(CCCH)	108.4925	0.181	4	108.4925	0.033	4	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC3)(CCC)(H)2	C(CCo2C)(CCHH)(CHH)	H(CCCH)	C(CC3)(CCC)(H)2	C(CCo2C)(CCHH)(CHH)	H(CCCH)	107.9368	0.096	5	107.9368	0.009	5	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCCH)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	C(CCCH)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	108.2102	0.779	11	108.2102	0.607	11	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCCH)(CCC)(H)2	C(CCHH)(CH3)(CHH)	H(CCCH)	C(CCCH)(CCC)(H)2	C(CCHH)(CH3)(CHH)	H(CCCH)	107.8225	0.011	2	107.8225	0.000	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCCH)(CCC)(H)2	C(CCHH)(CH3)(CHI)	H(CCCH)	C(CCCH)(CCC)(H)2	C(CCHH)(CH3)(CHI)	H(CCCH)	108.3795	0.047	4	108.3795	0.002	4	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCCH)(CCC)(H)2	C(CCHH)(CH3)(CHO)	H(CCCH)	C(CCCH)(CCC)(H)2	C(CCHH)(CH3)(CHO)	H(CCCH)	108.3107	2.447	4	108.3107	5.986	4	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCCH)(CCC)(H)2	C(CCHH)(CHHO)(CHH)	H(CCCH)	C(CCCH)(CCC)(H)2	C(CCHH)(CHHO)(CHH)	H(CCCH)	108.3730	0.000	1	108.3730	0.000	1	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCCH)(CCC)(H)2	C(CCHH)2(CCC)	H(CCCH)	C(CCCH)(CCC)(H)2	C(CCHH)2(CCC)	H(CCCH)	109.4467	0.329	4	109.4467	0.109	4	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCCO)(CCC)(H)2	C(CCHH)(CH3)(CHH)	H(CCCH)	C(CCCO)(CCC)(H)2	C(CCHH)(CH3)(CHH)	H(CCCH)	108.9335	0.011	2	108.9335	0.000	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CCCH)(CCHH)(CCH)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCCH)(CCHH)(CCH)	H(CCCH)	108.3486	0.706	10	108.3486	0.498	10	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CCCH)(CCHH)(CHH)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCCH)(CCHH)(CHH)	H(CCCH)	108.1447	0.183	4	108.1447	0.033	4	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CCCH)(CCHH)(CHS)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCCH)(CCHH)(CHS)	H(CCCH)	110.7458	3.877	4	110.7458	15.032	4	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CCCO)(CCHH)(CCH)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCCO)(CCHH)(CCH)	H(CCCH)	108.9400	0.041	2	108.9400	0.002	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CC3)(CCH)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CC3)(CCH)	H(CCCH)	108.3995	0.078	4	108.3995	0.006	4	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CC3)(CHH)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CC3)(CHH)	H(CCCH)	109.2965	0.018	2	109.2965	0.000	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CC3)(CHI)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CC3)(CHI)	H(CCCH)	109.1285	0.054	2	109.1285	0.003	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CCHO)(CHH)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCHO)(CHH)	H(CCCH)	108.8494	0.288	5	108.8494	0.083	5	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CH3)(CCC)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CH3)(CCC)	H(CCCH)	109.7355	2.353	2	109.7355	5.534	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	108.7869	0.872	137	108.7869	0.760	137	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CHHO)(CCH)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CHHO)(CCH)	H(CCCH)	109.2867	0.065	8	109.2867	0.004	8	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)2(CCH)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)2(CCH)	H(CCCH)	109.2190	0.000	1	109.2190	0.000	1	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)2(CHH)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)2(CHH)	H(CCCH)	108.6132	1.642	4	108.6132	2.697	4	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CCu2C)(CCHH)(CCC)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCu2C)(CCHH)(CCC)	H(CCCH)	108.6325	0.233	11	108.6325	0.054	11	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CMoCH)(CCHH)(CCH)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CMoCH)(CCHH)(CCH)	H(CCCH)	108.4525	0.012	2	108.4525	0.000	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCC)(H)2	C(CRuCH)(CCHH)(CSiC)	H(CCCH)	C(CCHH)(CCC)(H)2	C(CRuCH)(CCHH)(CSiC)	H(CCCH)	107.7945	0.008	2	107.7945	0.000	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCHO)(CCC)(H)2	C(CCCO)(CCHH)(CCH)	H(CCCH)	C(CCHO)(CCC)(H)2	C(CCCO)(CCHH)(CCH)	H(CCCH)	108.7870	0.013	2	108.7870	0.000	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCHO)(CCC)(H)2	C(CCHH)(CCHO)(CHH)	H(CCCH)	C(CCHO)(CCC)(H)2	C(CCHH)(CCHO)(CHH)	H(CCCH)	109.3195	0.015	2	109.3195	0.000	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCHO)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	C(CCHO)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	108.9830	0.000	1	108.9830	0.000	1	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCHO)(CCC)(H)2	C(CCHH)(CH3)(CHH)	H(CCCH)	C(CCHO)(CCC)(H)2	C(CCHH)(CH3)(CHH)	H(CCCH)	108.7550	0.000	1	108.7550	0.000	1	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CCHS)(CCC)(H)2	C(CCHH)(CH3)(CHH)	H(CCCH)	C(CCHS)(CCC)(H)2	C(CCHH)(CH3)(CHH)	H(CCCH)	108.9595	0.049	2	108.9595	0.002	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[3]HH)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	C(CC[3]HH)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	108.8270	0.496	11	108.8270	0.246	11	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[3]HH)(CCC)(H)2	C(CC[5]HO)(CCHH)(CHH)	H(CCCH)	C(CC[3]HH)(CCC)(H)2	C(CC[5]HO)(CCHH)(CHH)	H(CCCH)	108.3969	0.149	7	108.3969	0.022	7	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[4]HH)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	C(CC[4]HH)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	108.8840	0.058	10	108.8840	0.003	10	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[5]CH)(CCC)(H)2	C(CCHH)2(CCC)	H(CCCH)	C(CC[5]CH)(CCC)(H)2	C(CCHH)2(CCC)	H(CCCH)	109.0805	0.032	2	109.0805	0.001	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[5]HH)(CCC)(H)2	C(CCCH)(CCHH)(CHH)	H(CCCH)	C(CC[5]HH)(CCC)(H)2	C(CCCH)(CCHH)(CHH)	H(CCCH)	108.2027	0.178	7	108.2027	0.032	7	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[5]HH)(CCC)(H)2	C(CCHH)(CF3)(CCH)	H(CCCH)	C(CC[5]HH)(CCC)(H)2	C(CCHH)(CF3)(CCH)	H(CCCH)	108.1020	0.023	2	108.1020	0.001	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[5]HH)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	C(CC[5]HH)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	108.5393	0.674	40	108.5393	0.454	40	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[5]HH)(CCC)(H)2	C(CCHH)(CH3)(CHH)	H(CCCH)	C(CC[5]HH)(CCC)(H)2	C(CCHH)(CH3)(CHH)	H(CCCH)	108.4815	0.299	4	108.4815	0.089	4	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[5]HH)(CCC)(H)2	C(CCHH)(CHHO)(CCH)	H(CCCH)	C(CC[5]HH)(CCC)(H)2	C(CCHH)(CHHO)(CCH)	H(CCCH)	108.4795	0.122	4	108.4795	0.015	4	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[5]HO)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	C(CC[5]HO)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	108.5662	0.128	5	108.5662	0.016	5	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[5a]CH)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	C(CC[5a]CH)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	108.1210	0.049	3	108.1210	0.002	3	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6]CC)(CCC)(H)2	C(CN[5]HH)(CCHH)(CHH)	H(CCCH)	C(CC[6]CC)(CCC)(H)2	C(CN[5]HH)(CCHH)(CHH)	H(CCCH)	113.4800	0.208	2	113.4800	0.043	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6]CH)(CCC)(H)2	C(CCHH)(CH3)(CCC)	H(CCCH)	C(CC[6]CH)(CCC)(H)2	C(CCHH)(CH3)(CCC)	H(CCCH)	108.8060	0.051	2	108.8060	0.003	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6]HH)(CCC)(H)2	C(CCHH)(CCHO)(CHH)	H(CCCH)	C(CC[6]HH)(CCC)(H)2	C(CCHH)(CCHO)(CHH)	H(CCCH)	108.3662	0.789	4	108.3662	0.623	4	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6]HH)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	C(CC[6]HH)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	108.7658	0.645	84	108.7658	0.416	84	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6]HH)(CCC)(H)2	C(CCHH)(CH3)(CHH)	H(CCCH)	C(CC[6]HH)(CCC)(H)2	C(CCHH)(CH3)(CHH)	H(CCCH)	108.3240	0.004	2	108.3240	0.000	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6]HO)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	C(CC[6]HO)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	108.4270	0.000	1	108.4270	0.000	1	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6a]2C)(CCC)(H)2	C(CCHH)(CHHN)(CHH)	H(CCCH)	C(CC[6a]2C)(CCC)(H)2	C(CCHH)(CHHN)(CHH)	H(CCCH)	106.9245	0.110	2	106.9245	0.012	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6a]CC)(CCC)(H)2	C(CCHH)(CHHN)(CHH)	H(CCCH)	C(CC[6a]CC)(CCC)(H)2	C(CCHH)(CHHN)(CHH)	H(CCCH)	108.7570	0.065	4	108.7570	0.004	4	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6a]CC)(CCC)(H)2	C(CCHH)(CHHO)(CHH)	H(CCCH)	C(CC[6a]CC)(CCC)(H)2	C(CCHH)(CHHO)(CHH)	H(CCCH)	107.8840	1.643	2	107.8840	2.700	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6a]CC)(CCC)(H)2	C(CCHH)2(CHH)	H(CCCH)	C(CC[6a]CC)(CCC)(H)2	C(CCHH)2(CHH)	H(CCCH)	108.2587	0.255	4	108.2587	0.065	4	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6a]CH)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	C(CC[6a]CH)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	109.5305	0.019	2	109.5305	0.000	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6a]C[5]C)(CCC)(H)2	C(CN[5]HH)(CCHH)(CHH)	H(CCCH)	C(CC[6a]C[5]C)(CCC)(H)2	C(CN[5]HH)(CCHH)(CHH)	H(CCCH)	108.7620	0.000	1	108.7620	0.000	1	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6a]HH)(CCC)(H)2	C(CCHH)(CH3)(CCC)	H(CCCH)	C(CC[6a]HH)(CCC)(H)2	C(CCHH)(CH3)(CCC)	H(CCCH)	109.3762	0.283	4	109.3762	0.080	4	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6a]HH)(CCC)(H)2	C(CCHH)(CH3)(CHH)	H(CCCH)	C(CC[6a]HH)(CCC)(H)2	C(CCHH)(CH3)(CHH)	H(CCCH)	110.4275	0.977	2	110.4275	0.954	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6a]HN)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	C(CC[6a]HN)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	108.8718	0.757	4	108.8718	0.572	4	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6a]HO)(CCC)(H)2	C(CCHH)(CH3)(CHH)	H(CCCH)	C(CC[6a]HO)(CCC)(H)2	C(CCHH)(CH3)(CHH)	H(CCCH)	108.8745	0.009	2	108.8745	0.000	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CClCH)(CCC)(H)2	C(CCHH)(CH3)(CHI)	H(CCCH)	C(CClCH)(CCC)(H)2	C(CCHH)(CH3)(CHI)	H(CCCH)	108.4853	0.096	4	108.4853	0.009	4	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CClCH)(CCC)(H)2	C(CCHH)(CHHO)(CHH)	H(CCCH)	C(CClCH)(CCC)(H)2	C(CCHH)(CHHO)(CHH)	H(CCCH)	108.9137	0.381	4	108.9137	0.145	4	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CGaHH)(CCC)(H)2	C(CCHH)(CH3)(CHH)	H(CCCH)	C(CGaHH)(CCC)(H)2	C(CCHH)(CH3)(CHH)	H(CCCH)	108.4135	0.258	2	108.4135	0.067	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CAl2C)(CCHH)(CCC)	H(CCCH)	C(CH3)(CCC)(H)2	C(CAl2C)(CCHH)(CCC)	H(CCCH)	109.1455	0.043	2	109.1455	0.002	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CCCH)(CCHH)(CHH)	H(CCCH)	C(CH3)(CCC)(H)2	C(CCCH)(CCHH)(CHH)	H(CCCH)	108.0890	0.021	2	108.0890	0.000	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CCHH)(CCHO)(CHH)	H(CCCH)	C(CH3)(CCC)(H)2	C(CCHH)(CCHO)(CHH)	H(CCCH)	108.2662	0.543	4	108.2662	0.295	4	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	C(CH3)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	108.9660	0.004	2	108.9660	0.000	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CCHH)(CH3)(CHI)	H(CCCH)	C(CH3)(CCC)(H)2	C(CCHH)(CH3)(CHI)	H(CCCH)	108.9013	0.116	4	108.9013	0.014	4	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CCHH)2(CCP)	H(CCCH)	C(CH3)(CCC)(H)2	C(CCHH)2(CCP)	H(CCCH)	108.5737	0.047	3	108.5737	0.002	3	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CC[5]HH)(CCHH)(CHH)	H(CCCH)	C(CH3)(CCC)(H)2	C(CC[5]HH)(CCHH)(CHH)	H(CCCH)	107.5760	0.030	2	107.5760	0.001	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CC[6]HO)(CCHH)(CHH)	H(CCCH)	C(CH3)(CCC)(H)2	C(CC[6]HO)(CCHH)(CHH)	H(CCCH)	108.9405	0.091	2	108.9405	0.008	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CC[6a]CH)(CCHH)(CNiC)	H(CCCH)	C(CH3)(CCC)(H)2	C(CC[6a]CH)(CCHH)(CNiC)	H(CCCH)	108.9535	0.365	4	108.9535	0.133	4	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CCu2C)(CCHH)(CCC)	H(CCCH)	C(CH3)(CCC)(H)2	C(CCu2C)(CCHH)(CCC)	H(CCCH)	108.8978	0.365	12	108.8978	0.133	12	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CH3)(CCC)(H)2	C(CFe2S)(CCHH)(CCC)	H(CCCH)	C(CH3)(CCC)(H)2	C(CFe2S)(CCHH)(CCC)	H(CCCH)	109.4430	0.016	2	109.4430	0.000	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CHHO)(CCC)(H)2	C(CCHH)(CCHO)(CHH)	H(CCCH)	C(CHHO)(CCC)(H)2	C(CCHH)(CCHO)(CHH)	H(CCCH)	108.4770	0.004	2	108.4770	0.000	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CHHO)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	C(CHHO)(CCC)(H)2	C(CCHH)(CH3)(CCH)	H(CCCH)	109.0156	0.279	8	109.0156	0.078	8	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(CHHO)(CCC)(H)2	C(CCHH)2(CCH)	H(CCCH)	C(CHHO)(CCC)(H)2	C(CCHH)2(CCH)	H(CCCH)	108.1185	0.011	2	108.1185	0.000	2	108.7224	0.727	527	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:	C-4:	C(CCHH)(CCN)(H)2	C(CCHH)2(NPtO)	H(CCCH)	C(CCHH)(CCN)(H)2	C(CCHH)2(NPtO)	H(CCCH)	109.2250	0.329	4	109.2250	0.108	4	109.2994	0.078	16	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:	C-4:	C(CH3)(CCN)(H)2	C(CCHH)2(NPtO)	H(CCCH)	C(CH3)(CCN)(H)2	C(CCHH)2(NPtO)	H(CCCH)	109.2005	0.251	8	109.2005	0.063	8	109.2994	0.078	16	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:	C-4:	C(CH3)(CCN)(H)2	C(CCHH)2(NSS)	H(CCCH)	C(CH3)(CCN)(H)2	C(CCHH)2(NSS)	H(CCCH)	109.5715	0.056	4	109.5715	0.003	4	109.2994	0.078	16	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:N-4:C-3:	C-4:	C(CCHH)(CCN)(H)2	C(CCHH)(NH3)(COO)	H(CCCH)	C(CCHH)(CCN)(H)2	C(CCHH)(NH3)(COO)	H(CCCH)	112.1835	9.907	2	112.1835	98.154	2	112.1835	98.154	2	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:P-4:C-3:	C-4:	C(CCHN)(CCP)(H)2	C(CCHH)(PO3)(CHH)	H(CCCH)	C(CCHN)(CCP)(H)2	C(CCHH)(PO3)(CHH)	H(CCCH)	109.1030	0.028	2	109.1030	0.001	2	109.1030	0.001	2	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C-4:Si-4:C-3:	C-4:	C(CHHO)(CSiC)(H)2	C(CCHH)(SiC3)(CCH)	H(CCCH)	C(CHHO)(CSiC)(H)2	C(CCHH)(SiC3)(CCH)	H(CCCH)	109.8415	0.042	2	109.8415	0.002	2	109.8415	0.002	2	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C[4]-4:C-4:C-3:	C-4:	C(CC[3]HH)(CC[4]C)(H)2	C(C[4]C[4]2H)(CCHH)(CHH)	H(CCCH)	C(CC[3]HH)(CC[4]C)(H)2	C(C[4]C[4]2H)(CCHH)(CHH)	H(CCCH)	108.7675	0.147	4	108.7675	0.022	4	108.8114	0.362	31	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C[4]-4:C-4:C-3:	C-4:	C(CC[6]HH)(CC[4]C)(H)2	C(C[4]C[4]2H)(CCHH)(CHH)	H(CCCH)	C(CC[6]HH)(CC[4]C)(H)2	C(C[4]C[4]2H)(CCHH)(CHH)	H(CCCH)	108.8179	0.644	27	108.8179	0.414	27	108.8114	0.362	31	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	H(CCCH)	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	H(CCCH)	108.5281	0.366	19	108.5281	0.134	19	108.3602	0.649	26	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]HO)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	H(CCCH)	C(CC[5]HO)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	H(CCCH)	107.9046	1.403	7	107.9046	1.968	7	108.3602	0.649	26	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(CC[3]HO)(CC[6]C)(H)2	C(C[6]C[6]2H)(CCHH)(CHH)	H(CCCH)	C(CC[3]HO)(CC[6]C)(H)2	C(C[6]C[6]2H)(CCHH)(CHH)	H(CCCH)	108.5440	0.004	2	108.5440	0.000	2	108.5440	0.000	2	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	N-4:C-4:C-3:	C-4:	C(CCHH)(CCN)(H)2	C(NC[6a]CC)(CCHH)(CBH)	H(CCCH)	C(CCHH)(CCN)(H)2	C(NC[6a]CC)(CCHH)(CBH)	H(CCCH)	108.5720	0.000	1	108.5720	0.000	1	108.5720	0.000	1	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	P-4:C-4:C-3:	C-4:	C(CCHH)(CCP)(H)2	C(PC[6a]2O)(CCHH)(CCI)	H(CCCH)	C(CCHH)(CCP)(H)2	C(PC[6a]2O)(CCHH)(CCI)	H(CCCH)	108.8375	0.088	2	108.8375	0.008	2	108.7771	2.619	17	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	P-4:C-4:C-3:	C-4:	C(CCHH)(CCP)(H)2	C(PC[6a]3)(CCHH)(CAlH)	H(CCCH)	C(CCHH)(CCP)(H)2	C(PC[6a]3)(CCHH)(CAlH)	H(CCCH)	108.6965	0.005	2	108.6965	0.000	2	108.7771	2.619	17	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	P-4:C-4:C-3:	C-4:	C(CCHH)(CCP)(H)2	C(PC[6a]3)(CCHH)(CBH)	H(CCCH)	C(CCHH)(CCP)(H)2	C(PC[6a]3)(CCHH)(CBH)	H(CCCH)	108.4990	0.037	2	108.4990	0.001	2	108.7771	2.619	17	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	P-4:C-4:C-3:	C-4:	C(CC[6a]HH)(CCP)(H)2	C(PC[6a]3)(CCHH)(CBH)	H(CCCH)	C(CC[6a]HH)(CCP)(H)2	C(PC[6a]3)(CCHH)(CBH)	H(CCCH)	108.4110	0.008	2	108.4110	0.000	2	108.7771	2.619	17	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	P-4:C-4:C-3:	C-4:	C(CH3)(CCP)(H)2	C(PC[5,6]RhN)(CCHH)(CSiC)	H(CCCH)	C(CH3)(CCP)(H)2	C(PC[5,6]RhN)(CCHH)(CSiC)	H(CCCH)	108.0810	0.044	2	108.0810	0.002	2	108.7771	2.619	17	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	P-4:C-4:C-3:	C-4:	C(CH3)(CCP)(H)2	C(PCuCC)(CCHH)(CCC)	H(CCCH)	C(CH3)(CCP)(H)2	C(PCuCC)(CCHH)(CCC)	H(CCCH)	107.8715	0.045	2	107.8715	0.002	2	108.7771	2.619	17	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	P-4:C-4:C-3:	C-4:	C(CHHP)(CCP)(H)2	C(PC[6a]2S)(CCHH)(CCH)	H(CCCH)	C(CHHP)(CCP)(H)2	C(PC[6a]2S)(CCHH)(CCH)	H(CCCH)	109.5140	0.000	1	109.5140	0.000	1	108.7771	2.619	17	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	P-4:C-4:C-3:	C-4:	C(COsCH)(CCP)(H)2	C(POsCC)(CCHH)(CHH)	H(CCCH)	C(COsCH)(CCP)(H)2	C(POsCC)(CCHH)(CHH)	H(CCCH)	109.7260	3.401	4	109.7260	11.564	4	108.7771	2.619	17	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	S-4:C-4:C-3:	C-4:	C(CC[6a]HN)(CCS)(H)2	C(SC[6a]OO)(CCHH)(CHH)	H(CCCH)	C(CC[6a]HN)(CCS)(H)2	C(SC[6a]OO)(CCHH)(CHH)	H(CCCH)	109.1107	0.095	4	109.1107	0.009	4	108.8830	0.266	5	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:H-1:	S-4:C-4:C-3:	C-4:	C(CH3)(CCS)(H)2	C(SC[6a]OO)(CCHH)(CCH)	H(CCCH)	C(CH3)(CCS)(H)2	C(SC[6a]OO)(CCHH)(CCH)	H(CCCH)	107.9720	0.000	1	107.9720	0.000	1	108.8830	0.266	5	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C-4:C-3:H-1:O-1:	C-4:C-4:C-3:	C-4:	C(CCCH)(CCC)(H)(O)	C(CCHO)(CH3)(CCH)	H(CCCO)	C(CCCH)(CCC)(H)(O)	C(CCHO)(CH3)(CCH)	H(CCCO)	107.1590	0.000	1	107.1590	0.000	1	107.1590	0.000	1	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[4]-4:C-3:H-1:H-1:	Si-4:C-4:C-3:	C-4:	C(C[4]C[4,4]C[4]H)(CSiC)(H)2	C(SiC[6a]CC)(CC[4]HH)(CHH)	H(CC[4]CH)	C(C[4]C[4,4]C[4]H)(CSiC)(H)2	C(SiC[6a]CC)(CC[4]HH)(CHH)	H(CC[4]CH)	108.2665	0.008	2	108.2665	0.000	2	108.2665	0.000	2	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5,5,6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5,5,6]C[5,6]2O[5,5])(CCC)(H)2	C(CC[5,5,6]HH)(CH3)(CCH)	H(CC[5,5,6]CH)	C(C[5,5,6]C[5,6]2O[5,5])(CCC)(H)2	C(CC[5,5,6]HH)(CH3)(CCH)	H(CC[5,5,6]CH)	109.9335	0.093	4	109.9335	0.009	4	109.9335	0.009	4	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5,5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5,5]C[5,5]C[5]O[5])(CCC)(H)2	C(CC[5,5]HH)(CH3)(CHH)	H(CC[5,5]CH)	C(C[5,5]C[5,5]C[5]O[5])(CCC)(H)2	C(CC[5,5]HH)(CH3)(CHH)	H(CC[5,5]CH)	108.0265	0.028	2	108.0265	0.001	2	108.0265	0.001	2	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5,5]P[5]Fe)(CCC)(H)2	C(CC[5]HH)(CH3)(CCH)	H(CC[5]CH)	C(C[5]C[5,5]P[5]Fe)(CCC)(H)2	C(CC[5]HH)(CH3)(CCH)	H(CC[5]CH)	109.9480	0.290	2	109.9480	0.084	2	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5,5]P[5]Fe)(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	C(C[5]C[5,5]P[5]Fe)(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	109.5440	0.245	2	109.5440	0.060	2	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5,5a]C[5]H)(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	C(C[5]C[5,5a]C[5]H)(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	108.3070	0.047	2	108.3070	0.002	2	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5,6]2Fe)(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	C(C[5]C[5,6]2Fe)(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	106.9253	15.536	2	106.9253	241.371	2	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5,6]C[5]O)(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	C(C[5]C[5,6]C[5]O)(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	108.3025	0.251	4	108.3025	0.063	4	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C(CC[5]HH)(CCHO)(CHH)	H(CC[5]CH)	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C(CC[5]HH)(CCHO)(CHH)	H(CC[5]CH)	108.7630	0.033	2	108.7630	0.001	2	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C(CC[5]HH)(CH3)(CCH)	H(CC[5]CH)	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C(CC[5]HH)(CH3)(CCH)	H(CC[5]CH)	108.8620	0.627	11	108.8620	0.393	11	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	109.4723	0.768	4	109.4723	0.590	4	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C(CC[5]HH)(CH3)(CCH)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C(CC[5]HH)(CH3)(CCH)	H(CC[5]CH)	108.7858	0.260	4	108.7858	0.068	4	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C(CC[5]HH)(CH3)(CHP)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C(CC[5]HH)(CH3)(CHP)	H(CC[5]CH)	108.2600	0.058	2	108.2600	0.003	2	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5,6a]C[5]O)(CCC)(H)2	C(CC[5]HH)(CH3)(CCH)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]O)(CCC)(H)2	C(CC[5]HH)(CH3)(CCH)	H(CC[5]CH)	110.0050	0.320	2	110.0050	0.102	2	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5,6a]C[5]O)(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	C(C[5]C[5,6a]C[5]O)(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	109.9270	1.186	4	109.9270	1.408	4	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5,6a]C[5a]C[5])(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	C(C[5]C[5,6a]C[5a]C[5])(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	108.0755	0.029	2	108.0755	0.001	2	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5]2C)(CCC)(H)2	C(CC[5]HH)(CH3)(CCC)	H(CC[5]CH)	C(C[5]C[5]2C)(CCC)(H)2	C(CC[5]HH)(CH3)(CCC)	H(CC[5]CH)	106.2705	0.210	2	106.2705	0.044	2	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5]2C)(CCC)(H)2	C(CC[5]HH)(CH3)(CCH)	H(CC[5]CH)	C(C[5]C[5]2C)(CCC)(H)2	C(CC[5]HH)(CH3)(CCH)	H(CC[5]CH)	103.4680	4.144	2	103.4680	17.170	2	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5]2C)(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	C(C[5]C[5]2C)(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	108.5380	0.000	1	108.5380	0.000	1	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5]2Fe)(CCC)(H)2	C(CC[5]HH)(CH3)(CCH)	H(CC[5]CH)	C(C[5]C[5]2Fe)(CCC)(H)2	C(CC[5]HH)(CH3)(CCH)	H(CC[5]CH)	108.5168	0.586	4	108.5168	0.343	4	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5]2H)(CCC)(H)2	C(CC[5]HH)(CH3)(CCC)	H(CC[5]CH)	C(C[5]C[5]2H)(CCC)(H)2	C(CC[5]HH)(CH3)(CCC)	H(CC[5]CH)	107.0160	0.610	2	107.0160	0.372	2	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5]2H)(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	C(C[5]C[5]2H)(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	109.0255	0.012	2	109.0255	0.000	2	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5]2O)(CCC)(H)2	C(CC[5]HH)(CCHO)(CHH)	H(CC[5]CH)	C(C[5]C[5]2O)(CCC)(H)2	C(CC[5]HH)(CCHO)(CHH)	H(CC[5]CH)	109.5078	0.972	4	109.5078	0.944	4	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5]2O)(CCC)(H)2	C(CC[5]HH)(CC[5]HO)(CHH)	H(CC[5]CH)	C(C[5]C[5]2O)(CCC)(H)2	C(CC[5]HH)(CC[5]HO)(CHH)	H(CC[5]CH)	108.3115	0.085	4	108.3115	0.007	4	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5]2O)(CCC)(H)2	C(CC[5]HH)(CC[6]HH)(CHH)	H(CC[5]CH)	C(C[5]C[5]2O)(CCC)(H)2	C(CC[5]HH)(CC[6]HH)(CHH)	H(CC[5]CH)	108.1253	0.123	3	108.1253	0.015	3	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5]2O)(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	C(C[5]C[5]2O)(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	108.2785	0.008	2	108.2785	0.000	2	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5]N[5]C)(CCC)(H)2	C(CC[5]HH)(CCHH)(CHH)	H(CC[5]CH)	C(C[5]C[5]N[5]C)(CCC)(H)2	C(CC[5]HH)(CCHH)(CHH)	H(CC[5]CH)	107.6895	0.036	2	107.6895	0.001	2	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5]N[5]C)(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	C(C[5]C[5]N[5]C)(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	108.0220	0.010	2	108.0220	0.000	2	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5]O[5]C)(CCC)(H)2	C(CC[5]HH)(CH3)(CCH)	H(CC[5]CH)	C(C[5]C[5]O[5]C)(CCC)(H)2	C(CC[5]HH)(CH3)(CCH)	H(CC[5]CH)	108.6665	0.046	2	108.6665	0.002	2	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CC[5]HH)(CH3)(CCH)	H(CC[5]CH)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CC[5]HH)(CH3)(CCH)	H(CC[5]CH)	109.3420	0.713	6	109.3420	0.508	6	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]N[5,6]C[5]H)(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	C(C[5]N[5,6]C[5]H)(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	H(CC[5]CH)	108.7505	0.030	2	108.7505	0.001	2	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]O[5]2H)(CCC)(H)2	C(CC[5]HH)(CH3)(CCH)	H(CC[5]CH)	C(C[5]O[5]2H)(CCC)(H)2	C(CC[5]HH)(CH3)(CCH)	H(CC[5]CH)	108.4020	0.021	2	108.4020	0.000	2	108.5715	4.553	85	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:P-4:C-3:	C-4:	C(C[5]C[5,6a]2C)(CCP)(H)2	C(CC[5]HH)(PC3)(CBH)	H(CC[5]CH)	C(C[5]C[5,6a]2C)(CCP)(H)2	C(CC[5]HH)(PC3)(CBH)	H(CC[5]CH)	107.4570	0.011	2	107.4570	0.000	2	107.4525	0.000	4	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:P-4:C-3:	C-4:	C(C[5]C[5,6a]2C)(CCP)(H)2	C(CC[5]HH)(PC[6a]3)(CBH)	H(CC[5]CH)	C(C[5]C[5,6a]2C)(CCP)(H)2	C(CC[5]HH)(PC[6a]3)(CBH)	H(CC[5]CH)	107.4480	0.008	2	107.4480	0.000	2	107.4525	0.000	4	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[5]-4:C-3:H-1:H-1:	C-4:Si-4:C-3:	C-4:	C(C[5]C[5]2Ti)(CSiC)(H)2	C(CC[5]HH)(SiC3)(CTiC)	H(CC[5]CH)	C(C[5]C[5]2Ti)(CSiC)(H)2	C(CC[5]HH)(SiC3)(CTiC)	H(CC[5]CH)	111.3572	2.185	4	111.3572	4.775	4	111.3572	4.775	4	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[6]C[6,6]C[6]H)(CCC)(H)2	C(CC[6]HH)(CH3)(CHH)	H(CC[6]CH)	C(C[6]C[6,6]C[6]H)(CCC)(H)2	C(CC[6]HH)(CH3)(CHH)	H(CC[6]CH)	108.9506	0.713	10	108.9506	0.508	10	109.0230	1.008	32	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[6]C[6,6a]N[6]H)(CCC)(H)2	C(CC[6]HH)(CH3)(CCH)	H(CC[6]CH)	C(C[6]C[6,6a]N[6]H)(CCC)(H)2	C(CC[6]HH)(CH3)(CCH)	H(CC[6]CH)	109.7525	0.005	2	109.7525	0.000	2	109.0230	1.008	32	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[6]C[6]2C)(CCC)(H)2	C(CC[6]HH)(CH3)(CHH)	H(CC[6]CH)	C(C[6]C[6]2C)(CCC)(H)2	C(CC[6]HH)(CH3)(CHH)	H(CC[6]CH)	108.2350	0.052	2	108.2350	0.003	2	109.0230	1.008	32	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[6]C[6]2H)(CCC)(H)2	C(CC[5]HH)(CC[6]HH)(CHH)	H(CC[6]CH)	C(C[6]C[6]2H)(CCC)(H)2	C(CC[5]HH)(CC[6]HH)(CHH)	H(CC[6]CH)	109.4695	0.084	2	109.4695	0.007	2	109.0230	1.008	32	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[6]C[6]2H)(CCC)(H)2	C(CC[6]HH)2(CHH)	H(CC[6]CH)	C(C[6]C[6]2H)(CCC)(H)2	C(CC[6]HH)2(CHH)	H(CC[6]CH)	107.5515	0.588	4	107.5515	0.346	4	109.0230	1.008	32	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[6]C[6]2O)(CCC)(H)2	C(CC[6]HH)(CH3)(CHH)	H(CC[6]CH)	C(C[6]C[6]2O)(CCC)(H)2	C(CC[6]HH)(CH3)(CHH)	H(CC[6]CH)	109.3250	1.461	2	109.3250	2.134	2	109.0230	1.008	32	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[6]C[6]N[6]C)(CCC)(H)2	C(CC[6]HH)(CH3)(CHH)	H(CC[6]CH)	C(C[6]C[6]N[6]C)(CCC)(H)2	C(CC[6]HH)(CH3)(CHH)	H(CC[6]CH)	108.6750	0.017	2	108.6750	0.000	2	109.0230	1.008	32	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[6]C[6]O[6]H)(CCC)(H)2	C(CC[6]HH)(CH3)(CCH)	H(CC[6]CH)	C(C[6]C[6]O[6]H)(CCC)(H)2	C(CC[6]HH)(CH3)(CCH)	H(CC[6]CH)	109.6850	1.315	4	109.6850	1.729	4	109.0230	1.008	32	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(C[6]C[6]O[6]H)(CCC)(H)2	C(CC[6]HH)(CH3)(CHH)	H(CC[6]CH)	C(C[6]C[6]O[6]H)(CCC)(H)2	C(CC[6]HH)(CH3)(CHH)	H(CC[6]CH)	109.8423	0.822	4	109.8423	0.675	4	109.0230	1.008	32	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[6]-4:C-3:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:	C(C[6]C[5,6]C[6]H)(CC[5]C)(H)2	C(C[5]C[5,5]O[5]H)(CC[6]HH)(CHH)	H(CC[6]CH)	C(C[6]C[5,6]C[6]H)(CC[5]C)(H)2	C(C[5]C[5,5]O[5]H)(CC[6]HH)(CHH)	H(CC[6]CH)	107.7390	0.070	4	107.7390	0.005	4	107.7390	0.005	4	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	C[6]-4:C-3:H-1:H-1:	C[6]-4:C-4:C-3:	C-4:	C(C[6]C[6]2H)(CC[6]C)(H)2	C(C[6]C[6]2H)(CC[6]HH)(CHH)	H(CC[6]CH)	C(C[6]C[6]2H)(CC[6]C)(H)2	C(C[6]C[6]2H)(CC[6]HH)(CHH)	H(CC[6]CH)	108.3893	0.346	3	108.3893	0.120	3	108.3893	0.120	3	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	Ge[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(Ge[5]C[5]2N)(CCC)(H)2	C(CGe[5]HH)(CH3)(CCC)	H(CGe[5]CH)	C(Ge[5]C[5]2N)(CCC)(H)2	C(CGe[5]HH)(CH3)(CCC)	H(CGe[5]CH)	108.7380	0.013	2	108.7380	0.000	2	108.7380	0.000	2	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	N-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(NCCH)(CCC)(H)2	C(CHHN)2(CHH)	H(CCHN)	C(NCCH)(CCC)(H)2	C(CHHN)2(CHH)	H(CCHN)	109.6420	0.000	1	109.6420	0.000	1	109.3450	0.070	5	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	N-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(NCHH)(CCC)(H)2	C(CHHN)(CH3)(CCH)	H(CCHN)	C(NCHH)(CCC)(H)2	C(CHHN)(CH3)(CCH)	H(CCHN)	109.4140	0.294	2	109.4140	0.087	2	109.3450	0.070	5	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	N-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(NH3)(CCC)(H)2	C(CHHN)2(CCC)	H(CCHN)	C(NH3)(CCC)(H)2	C(CHHN)2(CCC)	H(CCHN)	109.1275	0.018	2	109.1275	0.000	2	109.3450	0.070	5	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	N[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(N[6]C[6]2C)(CCC)(H)2	C(CN[6]HH)(CH3)(CHH)	H(CN[6]CH)	C(N[6]C[6]2C)(CCC)(H)2	C(CN[6]HH)(CH3)(CHH)	H(CN[6]CH)	108.2510	0.023	2	108.2510	0.001	2	108.2510	0.001	2	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	P-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(PC3)(CCC)(H)2	C(CHHP)(CH3)(CCC)	H(CCHP)	C(PC3)(CCC)(H)2	C(CHHP)(CH3)(CCC)	H(CCHP)	106.1907	0.063	3	106.1907	0.004	3	107.9108	2.122	19	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	P-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(PC3)(CCC)(H)2	C(CHHP)(CH3)(CCH)	H(CCHP)	C(PC3)(CCC)(H)2	C(CHHP)(CH3)(CCH)	H(CCHP)	105.4365	0.035	2	105.4365	0.001	2	107.9108	2.122	19	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	P-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(PC[6]NiC)(CCC)(H)2	C(CHHP)(CH3)(CCC)	H(CCHP)	C(PC[6]NiC)(CCC)(H)2	C(CHHP)(CH3)(CCC)	H(CCHP)	108.8988	0.490	8	108.8988	0.240	8	107.9108	2.122	19	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	P-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(PIrCC)(CCC)(H)2	C(CCHH)(CHHP)(CIrC)	H(CCHP)	C(PIrCC)(CCC)(H)2	C(CCHH)(CHHP)(CIrC)	H(CCHP)	109.7700	0.006	2	109.7700	0.000	2	107.9108	2.122	19	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	P-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(PPdCC)(CCC)(H)2	C(CHHP)2(CHH)	H(CCHP)	C(PPdCC)(CCC)(H)2	C(CHHP)2(CHH)	H(CCHP)	107.5325	0.175	4	107.5325	0.031	4	107.9108	2.122	19	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	P[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(P[6]C[6]2W)(CCC)(H)2	C(CP[6]HH)(CH3)(CCC)	H(CP[6]CH)	C(P[6]C[6]2W)(CCC)(H)2	C(CP[6]HH)(CH3)(CCC)	H(CP[6]CH)	108.5270	0.040	2	108.5270	0.002	2	108.5270	0.002	2	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	S-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(SC[6a]OO)(CCC)(H)2	C(CC[5,5]HO)(CHHS)(CCH)	H(CCHS)	C(SC[6a]OO)(CCC)(H)2	C(CC[5,5]HO)(CHHS)(CCH)	H(CCHS)	108.7345	0.025	2	108.7345	0.001	2	108.7483	0.001	3	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	S-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(SC[6a]OO)(CCC)(H)2	C(CHHS)(CH3)(CCH)	H(CCHS)	C(SC[6a]OO)(CCC)(H)2	C(CHHS)(CH3)(CCH)	H(CCHS)	108.7760	0.000	1	108.7760	0.000	1	108.7483	0.001	3	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	S-4:C-3:H-1:H-1:	P-4:C-4:C-3:	C-4:	C(SC[6a]OO)(CCP)(H)2	C(PC[6a]3)(CHHS)(CCC)	H(CCHS)	C(SC[6a]OO)(CCP)(H)2	C(PC[6a]3)(CHHS)(CCC)	H(CCHS)	109.0245	0.030	2	109.0245	0.001	2	109.0245	0.001	2	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:3:	4:	Si-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(SiC3)(CCC)(H)2	C(CSiHH)(CH3)(CCC)	H(CSiCH)	C(SiC3)(CCC)(H)2	C(CSiHH)(CH3)(CCC)	H(CSiCH)	107.6080	0.024	2	107.6080	0.001	2	107.6080	0.001	2	108.7000	1.358	843	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:4:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:	C-4:	C(CC3)(CCC)(H)2	C(CZrOO)(CCHH)(CH3)	H(CCCH)	C(CC3)(CCC)(H)2	C(CZrOO)(CCHH)(CH3)	H(CCCH)	107.1850	0.021	2	107.1850	0.000	2	108.2256	1.466	21	108.1553	1.531	27	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:4:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:	C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CH3)2	H(CCCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CH3)2	H(CCCH)	108.0618	0.087	4	108.0618	0.008	4	108.2256	1.466	21	108.1553	1.531	27	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:4:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:	C-4:	C(CCHN)(CCC)(H)2	C(CCHH)(CH3)2	H(CCCH)	C(CCHN)(CCC)(H)2	C(CCHH)(CH3)2	H(CCCH)	111.1535	0.120	2	111.1535	0.014	2	108.2256	1.466	21	108.1553	1.531	27	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:4:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:	C-4:	C(CCHO)(CCC)(H)2	C(CCHH)(CH3)2	H(CCCH)	C(CCHO)(CCC)(H)2	C(CCHH)(CH3)2	H(CCCH)	106.9100	0.068	2	106.9100	0.005	2	108.2256	1.466	21	108.1553	1.531	27	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:4:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:	C-4:	C(CH3)(CCC)(H)2	C(CCHH)(CHHO)(CH3)	H(CCCH)	C(CH3)(CCC)(H)2	C(CCHH)(CHHO)(CH3)	H(CCCH)	108.3765	0.088	2	108.3765	0.008	2	108.2256	1.466	21	108.1553	1.531	27	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:4:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:	C-4:	C(CH3)(CCC)(H)2	C(CCu2C)(CCuCC)(CCHH)	H(CCCH)	C(CH3)(CCC)(H)2	C(CCu2C)(CCuCC)(CCHH)	H(CCCH)	108.4906	0.205	7	108.4906	0.042	7	108.2256	1.466	21	108.1553	1.531	27	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:4:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:	C-4:	C(CHHO)(CCC)(H)2	C(CCHH)(CH3)2	H(CCCH)	C(CHHO)(CCC)(H)2	C(CCHH)(CH3)2	H(CCCH)	106.9035	1.447	2	106.9035	2.095	2	108.2256	1.466	21	108.1553	1.531	27	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:4:	4:	C-4:C-3:H-1:H-1:	C-4:C-4:N-4:	C-4:	C(CH3)(CCN)(H)2	C(CCHH)(CH3)(NH3)	H(CCCH)	C(CH3)(CCN)(H)2	C(CCHH)(CH3)(NH3)	H(CCCH)	109.2760	0.049	2	109.2760	0.002	2	109.2760	0.002	2	108.1553	1.531	27	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:4:	4:	C-4:C-3:H-1:H-1:	C[4]-4:C-4:C-4:	C-4:	C(CC[6]HH)(CC[4]C)(H)2	C(C[4]C[4]2H)(CCHH)(CH3)	H(CCCH)	C(CC[6]HH)(CC[4]C)(H)2	C(C[4]C[4]2H)(CCHH)(CH3)	H(CCCH)	108.2785	0.040	2	108.2785	0.002	2	108.2785	0.002	2	108.1553	1.531	27	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	4:4:4:	4:	N-4:C-3:H-1:H-1:	C-4:C-4:N-4:	C-4:	C(NH3)(CCN)(H)2	C(CHHN)(CH3)(NH3)	H(CCHN)	C(NH3)(CCN)(H)2	C(CHHN)(CH3)(NH3)	H(CCHN)	106.1735	0.018	2	106.1735	0.000	2	106.1735	0.000	2	108.1553	1.531	27	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:1:1:	5:4:3:	4:	N-4:C-3:H-1:H-1:	C-5:C-4:C-3:	C-4:	C(NLiCC)(CCC)(H)2	C(CLi2HH)(CHHN)(CHH)	H(CCHN)	C(NLiCC)(CCC)(H)2	C(CLi2HH)(CHHN)(CHH)	H(CCHN)	109.2960	0.006	2	109.2960	0.000	2	109.2960	0.000	2	109.2960	0.000	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	2:4:1:	4:	C-4:C-3:N-2:H-1:	O-2:C-4:O-1:	C-4:	C(CC[6a]HH)(COO)(NC)(H)	C(OC[6a])(CCHN)(O)	H(CCCN)	C(CC[6a]HH)(COO)(NC)(H)	C(OC[6a])(CCHN)(O)	H(CCCN)	108.4030	0.000	1	108.4030	0.000	1	109.0200	0.761	2	108.7419	0.717	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	2:4:1:	4:	C-4:C-3:N-2:H-1:	O-2:C-4:O-1:	C-4:	C(CH3)(COO)(NC)(H)	C(OC[6])(CCHN)(O)	H(CCCN)	C(CH3)(COO)(NC)(H)	C(OC[6])(CCHN)(O)	H(CCCN)	109.6370	0.000	1	109.6370	0.000	1	109.0200	0.761	2	108.7419	0.717	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	2:4:1:	4:	C-4:C-3:O-2:H-1:	O-2:C-4:H-1:	C-4:	C(CN[6]HH)(CHO)(OH)(H)	C(OC[6a])(CCHO)(H)	H(CCCO)	C(CN[6]HH)(CHO)(OH)(H)	C(OC[6a])(CCHO)(H)	H(CCCO)	107.9150	0.000	1	107.9150	0.000	1	107.9150	0.000	1	108.7419	0.717	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	2:4:1:	4:	C-4:C-3:O-2:H-1:	O-2:C-4:O-1:	C-4:	C(CCCH)(COO)(OH)(H)	C(OC[6])(CCHO)(O)	H(CCCO)	C(CCCH)(COO)(OH)(H)	C(OC[6])(CCHO)(O)	H(CCCO)	107.5850	0.000	1	107.5850	0.000	1	108.7554	0.746	20	108.7419	0.717	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	2:4:1:	4:	C-4:C-3:O-2:H-1:	O-2:C-4:O-1:	C-4:	C(CCHO)(COO)(OH)(H)	C(OC[6a])(CCHO)(O)	H(CCCO)	C(CCHO)(COO)(OH)(H)	C(OC[6a])(CCHO)(O)	H(CCCO)	109.2707	0.851	6	109.2707	0.724	6	108.7554	0.746	20	108.7419	0.717	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	2:4:1:	4:	C-4:C-3:O-2:H-1:	O-2:C-4:O-1:	C-4:	C(CC[6a]HN)(COO)(OC)(H)	C(OC[6])(CCHO)(O)	H(CCCO)	C(CC[6a]HN)(COO)(OC)(H)	C(OC[6])(CCHO)(O)	H(CCCO)	108.7030	0.000	1	108.7030	0.000	1	108.7554	0.746	20	108.7419	0.717	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	2:4:1:	4:	C-4:C-3:O-2:H-1:	O-2:C-4:O-1:	C-4:	C(CC[6a]HN)(COO)(OH)(H)	C(OC[6])(CCHO)(O)	H(CCCO)	C(CC[6a]HN)(COO)(OH)(H)	C(OC[6])(CCHO)(O)	H(CCCO)	108.5801	0.423	7	108.5801	0.179	7	108.7554	0.746	20	108.7419	0.717	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	2:4:1:	4:	C-4:C-3:O-2:H-1:	O-2:C-4:O-1:	C-4:	C(CH3)(COO)(OC)(H)	C(OC[6a])(CCHO)(O)	H(CCCO)	C(CH3)(COO)(OC)(H)	C(OC[6a])(CCHO)(O)	H(CCCO)	109.6935	0.151	2	109.6935	0.023	2	108.7554	0.746	20	108.7419	0.717	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	2:4:1:	4:	C-4:C-3:O-2:H-1:	O-2:C-4:O-1:	C-4:	C(CH3)(COO)(OH)(H)	C(OC[6])(CCHO)(O)	H(CCCO)	C(CH3)(COO)(OH)(H)	C(OC[6])(CCHO)(O)	H(CCCO)	107.9163	1.095	3	107.9163	1.200	3	108.7554	0.746	20	108.7419	0.717	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:3:4:	4:	C-4:C-3:O-2:H-1:	C-3:C-3:C-4:	C-4:	C(CH3)(CCC)(OC)(H)	C(CC[6a]Co)(CC[6a]C)(CCHO)	H(CCCO)	C(CH3)(CCC)(OC)(H)	C(CC[6a]Co)(CC[6a]C)(CCHO)	H(CCCO)	105.2080	0.000	1	105.2080	0.000	1	105.2080	0.000	1	105.2080	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:C-2:H-1:	C-3:C-4:H-1:	C-4:	C(CB[5]HH)(CCH)(CN)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	C(CB[5]HH)(CCH)(CN)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	108.5090	0.024	2	108.5090	0.001	2	108.5090	0.001	2	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:C-2:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CC[5a]O)(CN)(H)	C(C[5a]C[5a,6a]C[5a])(CCCH)(O)	H(CC3)	C(CC[6a]HH)(CC[5a]O)(CN)(H)	C(C[5a]C[5a,6a]C[5a])(CCCH)(O)	H(CC3)	109.3760	0.099	4	109.3760	0.010	4	109.3760	0.010	4	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:N-2:H-1:	C-3:C-4:H-1:	C-4:	C(CF3)(CCH)(NN)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	C(CF3)(CCH)(NN)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	109.0500	0.000	1	109.0500	0.000	1	109.0500	0.000	1	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:N-2:H-1:	N-3:C-4:O-1:	C-4:	C(CCCH)(CNO)(NC)(H)	C(NC[5]H)(CCHN)(O)	H(CCCN)	C(CCCH)(CNO)(NC)(H)	C(NC[5]H)(CCHN)(O)	H(CCCN)	106.9060	0.000	1	106.9060	0.000	1	109.0584	1.224	8	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:N-2:H-1:	N-3:C-4:O-1:	C-4:	C(CCCH)(CNO)(NC)(H)	C(NC[6a]C)(CCHN)(O)	H(CCCN)	C(CCCH)(CNO)(NC)(H)	C(NC[6a]C)(CCHN)(O)	H(CCCN)	109.7880	0.000	1	109.7880	0.000	1	109.0584	1.224	8	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:N-2:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CNO)(NC)(H)	C(NC[6a]C)(CCHN)(O)	H(CCCN)	C(CCHH)(CNO)(NC)(H)	C(NC[6a]C)(CCHN)(O)	H(CCCN)	109.4320	0.000	1	109.4320	0.000	1	109.0584	1.224	8	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:N-2:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CNO)(NC)(H)	C(NC[6]H)(CCHN)(O)	H(CCCN)	C(CC[6a]HH)(CNO)(NC)(H)	C(NC[6]H)(CCHN)(O)	H(CCCN)	109.4610	0.000	1	109.4610	0.000	1	109.0584	1.224	8	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:N-2:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CNO)(NC)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	C(CC[6a]HH)(CNO)(NC)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	109.1320	0.000	1	109.1320	0.000	1	109.0584	1.224	8	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:N-2:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)(CNO)(NC)(H)	C(NC[5]H)(CCHN)(O)	H(CCCN)	C(CH3)(CNO)(NC)(H)	C(NC[5]H)(CCHN)(O)	H(CCCN)	107.8540	0.000	1	107.8540	0.000	1	109.0584	1.224	8	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:N-2:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)(CNO)(NC)(H)	C(NC[6a]C)(CCHN)(O)	H(CCCN)	C(CH3)(CNO)(NC)(H)	C(NC[6a]C)(CCHN)(O)	H(CCCN)	109.9470	0.259	2	109.9470	0.067	2	109.0584	1.224	8	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:N-2:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]ClH)(CN[5]O)(NS)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	C(CC[6a]ClH)(CN[5]O)(NS)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	109.9950	0.000	1	109.9950	0.000	1	109.9285	0.009	2	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:N-2:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CN[5]O)(NC)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	C(CC[6a]HH)(CN[5]O)(NC)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	109.8620	0.000	1	109.8620	0.000	1	109.9285	0.009	2	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C-4:	C(CC3)(CCH)(OC)(H)	C(CC[6]H)(CCHO)(H)	H(CCCO)	C(CC3)(CCH)(OC)(H)	C(CC[6]H)(CCHO)(H)	H(CCCO)	108.8020	0.000	1	108.8020	0.000	1	108.9360	0.867	24	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C-4:	C(CC3)(CCH)(OH)(H)	C(CC[6a]H)(CCHO)(H)	H(CCCO)	C(CC3)(CCH)(OH)(H)	C(CC[6a]H)(CCHO)(H)	H(CCCO)	108.2240	0.156	2	108.2240	0.024	2	108.9360	0.867	24	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C-4:	C(CCCH)(CCH)(OC)(H)	C(CC[6a]H)(CCHO)(H)	H(CCCO)	C(CCCH)(CCH)(OC)(H)	C(CC[6a]H)(CCHO)(H)	H(CCCO)	108.9310	0.000	1	108.9310	0.000	1	108.9360	0.867	24	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C-4:	C(CCCH)(CCH)(OH)(H)	C(CC[6a]H)(CCHO)(H)	H(CCCO)	C(CCCH)(CCH)(OH)(H)	C(CC[6a]H)(CCHO)(H)	H(CCCO)	106.4760	0.000	1	106.4760	0.000	1	108.9360	0.867	24	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(OC)(H)	C(CC[5]H)(CCHO)(H)	H(CCCO)	C(CCHH)(CCH)(OC)(H)	C(CC[5]H)(CCHO)(H)	H(CCCO)	109.6410	0.000	1	109.6410	0.000	1	108.9360	0.867	24	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(OC)(H)	C(CC[6a]H)(CCHO)(H)	H(CCCO)	C(CCHH)(CCH)(OC)(H)	C(CC[6a]H)(CCHO)(H)	H(CCCO)	109.8760	0.000	1	109.8760	0.000	1	108.9360	0.867	24	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(OH)(H)	C(CC[5]H)(CCHO)(H)	H(CCCO)	C(CCHH)(CCH)(OH)(H)	C(CC[5]H)(CCHO)(H)	H(CCCO)	108.9760	0.000	1	108.9760	0.000	1	108.9360	0.867	24	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(OH)(H)	C(CC[6]H)(CCHO)(H)	H(CCCO)	C(CCHH)(CCH)(OH)(H)	C(CC[6]H)(CCHO)(H)	H(CCCO)	109.0550	0.000	1	109.0550	0.000	1	108.9360	0.867	24	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(OH)(H)	C(CC[6a]O)(CCHO)(H)	H(CCCO)	C(CCHH)(CCH)(OH)(H)	C(CC[6a]O)(CCHO)(H)	H(CCCO)	108.7840	0.000	1	108.7840	0.000	1	108.9360	0.867	24	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C-4:	C(CCHN)(CCH)(OC)(H)	C(CC[6a]H)(CCHO)(H)	H(CCCO)	C(CCHN)(CCH)(OC)(H)	C(CC[6a]H)(CCHO)(H)	H(CCCO)	108.4770	0.000	1	108.4770	0.000	1	108.9360	0.867	24	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C-4:	C(CCHO)(CCH)(OC)(H)	C(CC[3]C)(CCHO)(H)	H(CCCO)	C(CCHO)(CCH)(OC)(H)	C(CC[3]C)(CCHO)(H)	H(CCCO)	109.3510	0.000	1	109.3510	0.000	1	108.9360	0.867	24	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C-4:	C(CCHO)(CCH)(OC)(H)	C(CC[6a]H)(CCHO)(H)	H(CCCO)	C(CCHO)(CCH)(OC)(H)	C(CC[6a]H)(CCHO)(H)	H(CCCO)	110.0390	0.000	1	110.0390	0.000	1	108.9360	0.867	24	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C-4:	C(CCHO)(CCH)(OH)(H)	C(CC[3]H)(CCHO)(H)	H(CCCO)	C(CCHO)(CCH)(OH)(H)	C(CC[3]H)(CCHO)(H)	H(CCCO)	109.2290	0.000	1	109.2290	0.000	1	108.9360	0.867	24	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C-4:	C(CCHO)(CCH)(OH)(H)	C(CC[5]C)(CCHO)(H)	H(CCCO)	C(CCHO)(CCH)(OH)(H)	C(CC[5]C)(CCHO)(H)	H(CCCO)	107.3390	0.000	1	107.3390	0.000	1	108.9360	0.867	24	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C-4:	C(CClHH)(CCH)(OH)(H)	C(CC[6a]H)(CCHO)(H)	H(CCCO)	C(CClHH)(CCH)(OH)(H)	C(CC[6a]H)(CCHO)(H)	H(CCCO)	110.2280	0.000	1	110.2280	0.000	1	108.9360	0.867	24	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C-4:	C(CFFP)(CCH)(OH)(H)	C(CC[5a]H)(CCHO)(H)	H(CCCO)	C(CFFP)(CCH)(OH)(H)	C(CC[5a]H)(CCHO)(H)	H(CCCO)	107.4010	0.000	1	107.4010	0.000	1	108.9360	0.867	24	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C-4:	C(CH3)(CCH)(OC)(H)	C(CC[5]H)(CCHO)(H)	H(CCCO)	C(CH3)(CCH)(OC)(H)	C(CC[5]H)(CCHO)(H)	H(CCCO)	108.7350	0.000	1	108.7350	0.000	1	108.9360	0.867	24	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C-4:	C(CH3)(CCH)(OC)(H)	C(CC[6a]H)(CCHO)(H)	H(CCCO)	C(CH3)(CCH)(OC)(H)	C(CC[6a]H)(CCHO)(H)	H(CCCO)	110.4950	0.000	1	110.4950	0.000	1	108.9360	0.867	24	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C-4:	C(CH3)(CCH)(OH)(H)	C(CC[6]H)(CCHO)(H)	H(CCCO)	C(CH3)(CCH)(OH)(H)	C(CC[6]H)(CCHO)(H)	H(CCCO)	109.0973	0.052	3	109.0973	0.003	3	108.9360	0.867	24	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C-4:	C(CN[5]CH)(CCH)(OH)(H)	C(CC[6a]H)(CCHO)(H)	H(CCCO)	C(CN[5]CH)(CCH)(OH)(H)	C(CC[6a]H)(CCHO)(H)	H(CCCO)	109.4445	0.264	2	109.4445	0.070	2	108.9360	0.867	24	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:I-1:	C-4:	C(CCCH)(CCI)(OH)(H)	C(CC[6a]I)(CCHO)(I)	H(CCCO)	C(CCCH)(CCI)(OH)(H)	C(CC[6a]I)(CCHO)(I)	H(CCCO)	107.7590	0.000	1	107.7590	0.000	1	107.7590	0.000	1	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(CC[6a]N[6]H)(CC[5a]O)(OC)(H)	C(C[5a]N[5a]2)(CCHO)(O)	H(CCCO)	C(CC[6a]N[6]H)(CC[5a]O)(OC)(H)	C(C[5a]N[5a]2)(CCHO)(O)	H(CCCO)	111.4020	0.000	1	111.4020	0.000	1	111.4020	0.000	1	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[3,6]HH)(CC[6a]O)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	C(CC[3,6]HH)(CC[6a]O)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	109.7780	0.000	1	109.7780	0.000	1	109.7406	0.385	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[5a]HH)(CC[6a]O)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	C(CC[5a]HH)(CC[6a]O)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	108.7110	0.000	1	108.7110	0.000	1	109.7406	0.385	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[5a]HO)(CC[6a]O)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	C(CC[5a]HO)(CC[6a]O)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	109.5700	0.000	1	109.5700	0.000	1	109.7406	0.385	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]CH)(CC[6a]O)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	C(CC[6a]CH)(CC[6a]O)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	108.6220	0.000	1	108.6220	0.000	1	109.7406	0.385	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]HO)(CC[6a]O)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	C(CC[6a]HO)(CC[6a]O)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	109.3663	0.183	3	109.3663	0.033	3	109.7406	0.385	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]N[5a]H)(CC[6a]O)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	C(CC[6a]N[5a]H)(CC[6a]O)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	110.5670	0.000	1	110.5670	0.000	1	109.7406	0.385	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CN[5a]HH)(CC[6a]O)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	C(CN[5a]HH)(CC[6a]O)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	109.7905	0.588	31	109.7905	0.345	31	109.7406	0.385	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CN[6]HH)(CC[6a]O)(ON[6])(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	C(CN[6]HH)(CC[6a]O)(ON[6])(H)	C(C[6a]C[6a]2)(CCHO)(O)	H(CCCO)	110.7690	0.000	1	110.7690	0.000	1	109.7406	0.385	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	N-3:C-4:O-1:	C-4:	C(CCCH)(CNO)(OH)(H)	C(NC[6a]H)(CCHO)(O)	H(CCCO)	C(CCCH)(CNO)(OH)(H)	C(NC[6a]H)(CCHO)(O)	H(CCCO)	107.4186	1.499	7	107.4186	2.246	7	108.6249	2.048	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	N-3:C-4:O-1:	C-4:	C(CCCH)(CNO)(OS)(H)	C(NC[6a]H)(CCHO)(O)	H(CCCO)	C(CCCH)(CNO)(OS)(H)	C(NC[6a]H)(CCHO)(O)	H(CCCO)	104.3530	0.000	1	104.3530	0.000	1	108.6249	2.048	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	N-3:C-4:O-1:	C-4:	C(CCHO)(CNO)(OC)(H)	C(NC[6a]H)(CCHO)(O)	H(CCCO)	C(CCHO)(CNO)(OC)(H)	C(NC[6a]H)(CCHO)(O)	H(CCCO)	108.8150	0.000	1	108.8150	0.000	1	108.6249	2.048	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	N-3:C-4:O-1:	C-4:	C(CCHO)(CNO)(OH)(H)	C(NC[5a]H)(CCHO)(O)	H(CCCO)	C(CCHO)(CNO)(OH)(H)	C(NC[5a]H)(CCHO)(O)	H(CCCO)	109.6720	0.000	1	109.6720	0.000	1	108.6249	2.048	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	N-3:C-4:O-1:	C-4:	C(CCHO)(CNO)(OH)(H)	C(NC[6a]H)(CCHO)(O)	H(CCCO)	C(CCHO)(CNO)(OH)(H)	C(NC[6a]H)(CCHO)(O)	H(CCCO)	108.9830	0.000	1	108.9830	0.000	1	108.6249	2.048	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	N-3:C-4:O-1:	C-4:	C(CCOO)(CNO)(OH)(H)	C(NC[6a]H)(CCHO)(O)	H(CCCO)	C(CCOO)(CNO)(OH)(H)	C(NC[6a]H)(CCHO)(O)	H(CCCO)	108.1960	0.000	1	108.1960	0.000	1	108.6249	2.048	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6]CH)(CNO)(OH)(H)	C(NC[6a]H)(CCHO)(O)	H(CCCO)	C(CC[6]CH)(CNO)(OH)(H)	C(NC[6a]H)(CCHO)(O)	H(CCCO)	108.7870	0.000	1	108.7870	0.000	1	108.6249	2.048	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]CH)(CNO)(OH)(H)	C(NC[6a]H)(CCHO)(O)	H(CCCO)	C(CC[6a]CH)(CNO)(OH)(H)	C(NC[6a]H)(CCHO)(O)	H(CCCO)	108.1385	0.033	2	108.1385	0.001	2	108.6249	2.048	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HN)(CNO)(OC)(H)	C(NC[6a]C)(CCHO)(O)	H(CCCO)	C(CC[6a]HN)(CNO)(OC)(H)	C(NC[6a]C)(CCHO)(O)	H(CCCO)	109.6750	0.000	1	109.6750	0.000	1	108.6249	2.048	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HN)(CNO)(OH)(H)	C(NC[6a]C)(CCHO)(O)	H(CCCO)	C(CC[6a]HN)(CNO)(OH)(H)	C(NC[6a]C)(CCHO)(O)	H(CCCO)	108.5580	0.000	1	108.5580	0.000	1	108.6249	2.048	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HN)(CNO)(OH)(H)	C(NC[6a]H)(CCHO)(O)	H(CCCO)	C(CC[6a]HN)(CNO)(OH)(H)	C(NC[6a]H)(CCHO)(O)	H(CCCO)	107.3060	0.274	2	107.3060	0.075	2	108.6249	2.048	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HS)(CNO)(OC)(H)	C(NC[6a]C)(CCHO)(O)	H(CCCO)	C(CC[6a]HS)(CNO)(OC)(H)	C(NC[6a]C)(CCHO)(O)	H(CCCO)	108.6478	0.707	10	108.6478	0.500	10	108.6249	2.048	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HS)(CNO)(OH)(H)	C(NC[6a]H)(CCHO)(O)	H(CCCO)	C(CC[6a]HS)(CNO)(OH)(H)	C(NC[6a]H)(CCHO)(O)	H(CCCO)	107.9100	0.000	1	107.9100	0.000	1	108.6249	2.048	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	N-3:C-4:O-1:	C-4:	C(CCl3)(CNO)(OC)(H)	C(NC[6a]C)(CCHO)(O)	H(CCCO)	C(CCl3)(CNO)(OC)(H)	C(NC[6a]C)(CCHO)(O)	H(CCCO)	109.4190	0.000	1	109.4190	0.000	1	108.6249	2.048	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)(CNO)(OC)(H)	C(NC[5]H)(CCHO)(O)	H(CCCO)	C(CH3)(CNO)(OC)(H)	C(NC[5]H)(CCHO)(O)	H(CCCO)	109.1320	0.000	1	109.1320	0.000	1	108.6249	2.048	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)(CNO)(OC)(H)	C(NC[6a]C)(CCHO)(O)	H(CCCO)	C(CH3)(CNO)(OC)(H)	C(NC[6a]C)(CCHO)(O)	H(CCCO)	110.5050	0.000	1	110.5050	0.000	1	108.6249	2.048	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)(CNO)(OC)(H)	C(NN[6a]C)(CCHO)(O)	H(CCCO)	C(CH3)(CNO)(OC)(H)	C(NN[6a]C)(CCHO)(O)	H(CCCO)	110.3058	0.539	5	110.3058	0.290	5	108.6249	2.048	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)(CNO)(OS)(H)	C(NC[6a]H)(CCHO)(O)	H(CCCO)	C(CH3)(CNO)(OS)(H)	C(NC[6a]H)(CCHO)(O)	H(CCCO)	110.0830	1.546	2	110.0830	2.389	2	108.6249	2.048	40	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CN[5]O)(OH)(H)	C(N[5]C[5,5,6]S[5])(CCHO)(O)	H(CCCO)	C(CC[6a]HH)(CN[5]O)(OH)(H)	C(N[5]C[5,5,6]S[5])(CCHO)(O)	H(CCCO)	108.3373	0.157	3	108.3373	0.025	3	109.3992	2.245	5	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CN[5]O)(ON[6])(H)	C(N[5]C[5]2)(CCHO)(O)	H(CCCO)	C(CC[6a]HH)(CN[5]O)(ON[6])(H)	C(N[5]C[5]2)(CCHO)(O)	H(CCCO)	111.4780	0.000	1	111.4780	0.000	1	109.3992	2.245	5	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:O-2:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HO)(CN[5]O)(OC)(H)	C(N[5]C[5]2)(CCHO)(O)	H(CCCO)	C(CC[6a]HO)(CN[5]O)(OC)(H)	C(N[5]C[5]2)(CCHO)(O)	H(CCCO)	110.5060	0.000	1	110.5060	0.000	1	109.3992	2.245	5	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:S-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]HN)(CC[6a]O)(SC[6a])(H)	C(C[6a]C[6a]2)(CCHS)(O)	H(CCCS)	C(CC[6a]HN)(CC[6a]O)(SC[6a])(H)	C(C[6a]C[6a]2)(CCHS)(O)	H(CCCS)	109.6580	0.000	1	109.6580	0.000	1	109.9325	0.151	2	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C-4:C-3:S-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CN[5a]HH)(CC[6a]O)(SC)(H)	C(C[6a]C[6a]2)(CCHS)(O)	H(CCCS)	C(CN[5a]HH)(CC[6a]O)(SC)(H)	C(C[6a]C[6a]2)(CCHS)(O)	H(CCCS)	110.2070	0.000	1	110.2070	0.000	1	109.9325	0.151	2	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C[5]-4:C-3:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5,6a]C[6a]C[5])(CC[6a]O)(ON[6])(H)	C(C[6a]C[6a]2)(CC[5]HO)(O)	H(CC[5]CO)	C(C[5]C[5,6a]C[6a]C[5])(CC[6a]O)(ON[6])(H)	C(C[6a]C[6a]2)(CC[5]HO)(O)	H(CC[5]CO)	108.8120	0.000	1	108.8120	0.000	1	108.5763	0.174	7	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C[5]-4:C-3:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5]O[5]H)(CC[6a]O)(OH)(H)	C(C[6a]C[6a]2)(CC[5]HO)(O)	H(CC[5]CO)	C(C[5]C[5]O[5]H)(CC[6a]O)(OH)(H)	C(C[6a]C[6a]2)(CC[5]HO)(O)	H(CC[5]CO)	108.5370	0.442	6	108.5370	0.195	6	108.5763	0.174	7	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C[5]-4:C-3:O-2:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[5]C[5]O[5]H)(CN[5]O)(OH)(H)	C(N[5]C[5,5,6]S[5])(CC[5]HO)(O)	H(CC[5]CO)	C(C[5]C[5]O[5]H)(CN[5]O)(OH)(H)	C(N[5]C[5,5,6]S[5])(CC[5]HO)(O)	H(CC[5]CO)	107.8250	0.000	1	107.8250	0.000	1	107.0815	1.106	2	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C[5]-4:C-3:O-2:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[5]C[5]O[5]H)(CN[5]O)(OS)(H)	C(N[5]C[5]2)(CC[5]HO)(O)	H(CC[5]CO)	C(C[5]C[5]O[5]H)(CN[5]O)(OS)(H)	C(N[5]C[5]2)(CC[5]HO)(O)	H(CC[5]CO)	106.3380	0.000	1	106.3380	0.000	1	107.0815	1.106	2	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	C[6]-4:C-3:O-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]C[6]2H)(CC[6a]O)(OH)(H)	C(C[6a]C[6a]2)(CC[6]HO)(O)	H(CC[6]CO)	C(C[6]C[6]2H)(CC[6a]O)(OH)(H)	C(C[6a]C[6a]2)(CC[6]HO)(O)	H(CC[6]CO)	106.7890	0.000	1	106.7890	0.000	1	106.7890	0.000	1	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	P-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C-4:	C(PO3)(CCH)(OH)(H)	C(CC[6]H)(CHOP)(H)	H(CCOP)	C(PO3)(CCH)(OH)(H)	C(CC[6]H)(CHOP)(H)	H(CCOP)	109.1370	0.000	1	109.1370	0.000	1	108.8010	0.226	2	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	P-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C-4:	C(PO3)(CCH)(OH)(H)	C(CC[6a]H)(CHOP)(H)	H(CCOP)	C(PO3)(CCH)(OH)(H)	C(CC[6a]H)(CHOP)(H)	H(CCOP)	108.4650	0.000	1	108.4650	0.000	1	108.8010	0.226	2	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	S-4:C-3:S-2:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(SC[6a]OO)(CC[6a]O)(SC)(H)	C(C[6a]C[6a]2)(CHSS)(O)	H(CCSS)	C(SC[6a]OO)(CC[6a]O)(SC)(H)	C(C[6a]C[6a]2)(CHSS)(O)	H(CCSS)	106.4160	0.000	1	106.4160	0.000	1	106.4160	0.000	1	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:1:	4:	Si-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C-4:	C(SiC3)(CCH)(OC)(H)	C(CC[6a]H)(CSiHO)(H)	H(CSiCO)	C(SiC3)(CCH)(OC)(H)	C(CC[6a]H)(CSiHO)(H)	H(CSiCO)	109.7940	0.000	1	109.7940	0.000	1	109.7940	0.000	1	109.0680	1.367	144	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:2:	4:	C-4:C-3:N-2:H-1:	C-3:C-4:N-2:	C-4:	C(CH3)(CCN)(NN)(H)	C(CC[6a]2)(CCHN)(NS)	H(CCCN)	C(CH3)(CCN)(NN)(H)	C(CC[6a]2)(CCHN)(NS)	H(CCCN)	109.1310	0.000	1	109.1310	0.000	1	109.1310	0.000	1	109.1310	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:3:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:C-3:	C-4:	C(CH3)(CCC)(OC)(H)	C(CC[3]H)(CCHO)(CCH)	H(CCCO)	C(CH3)(CCC)(OC)(H)	C(CC[3]H)(CCHO)(CCH)	H(CCCO)	109.6560	0.000	1	109.6560	0.000	1	109.6560	0.000	1	108.3930	0.729	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:3:	4:	C[5]-4:C-3:O-2:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[5]C[5]N[5]H)(CC[6a]C)(OC)(H)	C(C[6a]C[6a]2)(CC[5]HO)(CCH)	H(CC[5]CO)	C(C[5]C[5]N[5]H)(CC[6a]C)(OC)(H)	C(C[6a]C[6a]2)(CC[5]HO)(CCH)	H(CC[5]CO)	109.4880	0.000	1	109.4880	0.000	1	108.7710	1.028	2	108.3930	0.729	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:3:	4:	C[5]-4:C-3:O-2:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[5]C[5]N[5]H)(CC[6a]C)(OH)(H)	C(C[6a]C[6a]2)(CC[5]HO)(CCH)	H(CC[5]CO)	C(C[5]C[5]N[5]H)(CC[6a]C)(OH)(H)	C(C[6a]C[6a]2)(CC[5]HO)(CCH)	H(CC[5]CO)	108.0540	0.000	1	108.0540	0.000	1	108.7710	1.028	2	108.3930	0.729	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:3:	4:	C[6]-4:C-3:O-2:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(C[6]C[6]2H)(CC[6a]C)(OH)(H)	C(C[6a]C[6a]2)(CC[6]HO)(CHN)	H(CC[6]CO)	C(C[6]C[6]2H)(CC[6a]C)(OH)(H)	C(C[6a]C[6a]2)(CC[6]HO)(CHN)	H(CC[6]CO)	107.8882	0.384	4	107.8882	0.148	4	107.8882	0.148	4	108.3930	0.729	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:4:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:C-4:	C-4:	C(CCCH)(CCC)(OC)(H)	C(CC[5a]H)(CCHO)(CH3)	H(CCCO)	C(CCCH)(CCC)(OC)(H)	C(CC[5a]H)(CCHO)(CH3)	H(CCCO)	111.8790	0.000	1	111.8790	0.000	1	108.9081	1.450	19	108.8650	1.410	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:4:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:C-4:	C-4:	C(CCHH)(CCC)(OC)(H)	C(CC[5]H)(CCHO)(CH3)	H(CCCO)	C(CCHH)(CCC)(OC)(H)	C(CC[5]H)(CCHO)(CH3)	H(CCCO)	109.0987	0.939	6	109.0987	0.881	6	108.9081	1.450	19	108.8650	1.410	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:4:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:C-4:	C-4:	C(CCHH)(CCC)(OH)(H)	C(CC[5]H)(CCHO)(CH3)	H(CCCO)	C(CCHH)(CCC)(OH)(H)	C(CC[5]H)(CCHO)(CH3)	H(CCCO)	107.5053	0.711	3	107.5053	0.505	3	108.9081	1.450	19	108.8650	1.410	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:4:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:C-4:	C-4:	C(CCHH)(CCC)(OH)(H)	C(CC[6]H)(CCHO)(CH3)	H(CCCO)	C(CCHH)(CCC)(OH)(H)	C(CC[6]H)(CCHO)(CH3)	H(CCCO)	107.9960	0.000	1	107.9960	0.000	1	108.9081	1.450	19	108.8650	1.410	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:4:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:C-4:	C-4:	C(CCHO)(CCC)(OC)(H)	C(CC[5]H)(CCHO)(CH3)	H(CCCO)	C(CCHO)(CCC)(OC)(H)	C(CC[5]H)(CCHO)(CH3)	H(CCCO)	108.0860	0.000	1	108.0860	0.000	1	108.9081	1.450	19	108.8650	1.410	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:4:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:C-4:	C-4:	C(CC[3]CH)(CCC)(OC)(H)	C(CC[5a]H)(CCHO)(CH3)	H(CCCO)	C(CC[3]CH)(CCC)(OC)(H)	C(CC[5a]H)(CCHO)(CH3)	H(CCCO)	109.7260	0.000	1	109.7260	0.000	1	108.9081	1.450	19	108.8650	1.410	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:4:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:C-4:	C-4:	C(CC[3]HH)(CCC)(OC)(H)	C(CC[5a]H)(CCHO)(CH3)	H(CCCO)	C(CC[3]HH)(CCC)(OC)(H)	C(CC[5a]H)(CCHO)(CH3)	H(CCCO)	109.4695	0.263	4	109.4695	0.069	4	108.9081	1.450	19	108.8650	1.410	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:4:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:C-4:	C-4:	C(CC[3]HH)(CCC)(OH)(H)	C(CC[5]H)(CCHO)(CH3)	H(CCCO)	C(CC[3]HH)(CCC)(OH)(H)	C(CC[5]H)(CCHO)(CH3)	H(CCCO)	107.4780	0.000	1	107.4780	0.000	1	108.9081	1.450	19	108.8650	1.410	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:4:	4:	C-4:C-3:O-2:H-1:	C-3:C-4:C-4:	C-4:	C(CC[6]HH)(CCC)(OH)(H)	C(CC[5]H)(CCHO)(CH3)	H(CCCO)	C(CC[6]HH)(CCC)(OH)(H)	C(CC[5]H)(CCHO)(CH3)	H(CCCO)	109.1020	0.000	1	109.1020	0.000	1	108.9081	1.450	19	108.8650	1.410	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	3:4:4:	4:	P-4:C-3:N-2:H-1:	C-3:C-4:C-4:	C-4:	C(PC[6a]2O)(CCC)(NC)(H)	C(CC[6a]C)(CHNP)(CH3)	H(CCNP)	C(PC[6a]2O)(CCC)(NC)(H)	C(CC[6a]C)(CHNP)(CH3)	H(CCNP)	108.0470	0.000	1	108.0470	0.000	1	108.0470	0.000	1	108.8650	1.410	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:1:1:	4:	C-4:C-3:N-2:H-1:	C-4:H-1:H-1:	C-4:	C(CCHH)(CHH)(NC)(H)	C(CCHN)(H)2	H(CCCN)	C(CCHH)(CHH)(NC)(H)	C(CCHN)(H)2	H(CCCN)	110.1390	0.000	1	110.1390	0.000	1	111.1515	2.050	2	108.2685	3.087	279	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:1:1:	4:	C-4:C-3:N-2:H-1:	C-4:H-1:H-1:	C-4:	C(CH3)(CHH)(NC)(H)	C(CCHN)(H)2	H(CCCN)	C(CH3)(CHH)(NC)(H)	C(CCHN)(H)2	H(CCCN)	112.1640	0.000	1	112.1640	0.000	1	111.1515	2.050	2	108.2685	3.087	279	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:1:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-1:O-1:	C-4:	C(CCCH)(COO)(NC)(H)	C(CCHN)(O)2	H(CCCN)	C(CCCH)(COO)(NC)(H)	C(CCHN)(O)2	H(CCCN)	108.4790	0.846	3	108.4790	0.716	3	108.5873	1.641	11	108.2685	3.087	279	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:1:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-1:O-1:	C-4:	C(CCCS)(COO)(NRu)(H)	C(CCHN)(O)2	H(CCCN)	C(CCCS)(COO)(NRu)(H)	C(CCHN)(O)2	H(CCCN)	110.0210	0.389	2	110.0210	0.151	2	108.5873	1.641	11	108.2685	3.087	279	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:1:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-1:O-1:	C-4:	C(CCHH)(COO)(NC)(H)	C(CCHN)(O)2	H(CCCN)	C(CCHH)(COO)(NC)(H)	C(CCHN)(O)2	H(CCCN)	109.1530	0.055	2	109.1530	0.003	2	108.5873	1.641	11	108.2685	3.087	279	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:1:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-1:O-1:	C-4:	C(CC[6a]HH)(COO)(NC)(H)	C(CCHN)(O)2	H(CCCN)	C(CC[6a]HH)(COO)(NC)(H)	C(CCHN)(O)2	H(CCCN)	108.9690	0.000	1	108.9690	0.000	1	108.5873	1.641	11	108.2685	3.087	279	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:1:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-1:O-1:	C-4:	C(CC[6a]HH)(COO)(NN)(H)	C(CCHN)(O)2	H(CCCN)	C(CC[6a]HH)(COO)(NN)(H)	C(CCHN)(O)2	H(CCCN)	106.7960	1.802	2	106.7960	3.246	2	108.5873	1.641	11	108.2685	3.087	279	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:1:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-1:O-1:	C-4:	C(CH3)(COO)(NC)(H)	C(CCHN)(O)2	H(CCCN)	C(CH3)(COO)(NC)(H)	C(CCHN)(O)2	H(CCCN)	108.1140	0.000	1	108.1140	0.000	1	108.5873	1.641	11	108.2685	3.087	279	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:1:1:	4:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:	C-4:	C(CH3)(CHH)(OH)(H)	C(CCHO)(H)2	H(CCCO)	C(CH3)(CHH)(OH)(H)	C(CCHO)(H)2	H(CCCO)	107.4255	9.227	2	107.4255	85.138	2	102.9236	103.371	3	108.2685	3.087	279	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:1:1:	4:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:	C-4:	C(CH3)(CHH)(OP)(H)	C(CCHO)(H)2	H(CCCO)	C(CH3)(CHH)(OP)(H)	C(CCHO)(H)2	H(CCCO)	93.9197	0.000	1	93.9197	0.000	1	102.9236	103.371	3	108.2685	3.087	279	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:1:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-1:O-1:	C-4:	C(CCCH)(COO)(OC)(H)	C(CCHO)(O)2	H(CCCO)	C(CCCH)(COO)(OC)(H)	C(CCHO)(O)2	H(CCCO)	109.6110	0.824	2	109.6110	0.680	2	108.2957	2.027	262	108.2685	3.087	279	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:1:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-1:O-1:	C-4:	C(CCHH)(COO)(OH)(H)	C(CCHO)(O)2	H(CCCO)	C(CCHH)(COO)(OH)(H)	C(CCHO)(O)2	H(CCCO)	107.8906	1.460	22	107.8906	2.131	22	108.2957	2.027	262	108.2685	3.087	279	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:1:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-1:O-1:	C-4:	C(CCHO)(COO)(OC)(H)	C(CCHO)(O)2	H(CCCO)	C(CCHO)(COO)(OC)(H)	C(CCHO)(O)2	H(CCCO)	108.7521	0.723	23	108.7521	0.523	23	108.2957	2.027	262	108.2685	3.087	279	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:1:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-1:O-1:	C-4:	C(CCHO)(COO)(OH)(H)	C(CCHO)(O)2	H(CCCO)	C(CCHO)(COO)(OH)(H)	C(CCHO)(O)2	H(CCCO)	108.3906	1.253	204	108.3906	1.569	204	108.2957	2.027	262	108.2685	3.087	279	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:1:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-1:O-1:	C-4:	C(CC[5]HH)(COO)(OH)(H)	C(CCHO)(O)2	H(CCCO)	C(CC[5]HH)(COO)(OH)(H)	C(CCHO)(O)2	H(CCCO)	109.6980	0.000	1	109.6980	0.000	1	108.2957	2.027	262	108.2685	3.087	279	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:1:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-1:O-1:	C-4:	C(CC[5]HO)(COO)(OH)(H)	C(CCHO)(O)2	H(CCCO)	C(CC[5]HO)(COO)(OH)(H)	C(CCHO)(O)2	H(CCCO)	106.2130	2.963	2	106.2130	8.778	2	108.2957	2.027	262	108.2685	3.087	279	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:1:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-1:O-1:	C-4:	C(CCl3)(COO)(OH)(H)	C(CCHO)(O)2	H(CCCO)	C(CCl3)(COO)(OH)(H)	C(CCHO)(O)2	H(CCCO)	108.1520	0.000	1	108.1520	0.000	1	108.2957	2.027	262	108.2685	3.087	279	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:1:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-1:O-1:	C-4:	C(CH3)(COO)(OH)(H)	C(CCHO)(O)2	H(CCCO)	C(CH3)(COO)(OH)(H)	C(CCHO)(O)2	H(CCCO)	104.5121	4.378	3	104.5121	19.168	3	108.2957	2.027	262	108.2685	3.087	279	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:1:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-1:O-1:	C-4:	C(CHHN)(COO)(OH)(H)	C(CCHO)(O)2	H(CCCO)	C(CHHN)(COO)(OH)(H)	C(CCHO)(O)2	H(CCCO)	107.6200	0.000	1	107.6200	0.000	1	108.2957	2.027	262	108.2685	3.087	279	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:1:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-1:O-1:	C-4:	C(CHHO)(COO)(OH)(H)	C(CCHO)(O)2	H(CCCO)	C(CHHO)(COO)(OH)(H)	C(CCHO)(O)2	H(CCCO)	105.4103	2.624	3	105.4103	6.884	3	108.2957	2.027	262	108.2685	3.087	279	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:1:1:	4:	C-4:C-3:S-2:H-1:	C-4:O-1:O-1:	C-4:	C(CCHH)(COO)(SH)(H)	C(CCHS)(O)2	H(CCCS)	C(CCHH)(COO)(SH)(H)	C(CCHS)(O)2	H(CCCS)	107.9210	0.000	1	107.9210	0.000	1	107.9210	0.000	1	108.2685	3.087	279	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:C-2:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CH)(COO)(CN)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]CH)(COO)(CN)(H)	C(CCCH)(OC)(O)	H(CC3)	108.6440	0.000	1	108.6440	0.000	1	108.6440	0.000	1	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:N-2:H-1:	C-4:N-2:O-1:	C-4:	C(CCCH)(CNO)(NS)(H)	C(CCHN)(NN)(O)	H(CCCN)	C(CCCH)(CNO)(NS)(H)	C(CCHN)(NN)(O)	H(CCCN)	108.9270	0.000	1	108.9270	0.000	1	110.3927	7.061	3	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:N-2:H-1:	C-4:N-2:O-1:	C-4:	C(CC[6a]HH)(CNO)(NC)(H)	C(CCHN)(NC)(O)	H(CCCN)	C(CC[6a]HH)(CNO)(NC)(H)	C(CCHN)(NC)(O)	H(CCCN)	108.7910	0.000	1	108.7910	0.000	1	110.3927	7.061	3	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:N-2:H-1:	C-4:N-2:O-1:	C-4:	C(CH3)(CNO)(NS)(H)	C(CCHN)(NN)(O)	H(CCCN)	C(CH3)(CNO)(NS)(H)	C(CCHN)(NN)(O)	H(CCCN)	113.4600	0.000	1	113.4600	0.000	1	110.3927	7.061	3	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(CBrHH)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CBrHH)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.6700	0.000	1	107.6700	0.000	1	108.4402	1.871	37	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(CC3)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC3)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.4680	0.000	1	107.4680	0.000	1	108.4402	1.871	37	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCCH)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.0090	0.000	1	108.0090	0.000	1	108.4402	1.871	37	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCCO)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCCO)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.1590	0.000	1	108.1590	0.000	1	108.4402	1.871	37	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCHH)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	109.5920	0.139	3	109.5920	0.019	3	108.4402	1.871	37	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(NC)(H)	C(CCHN)(OSn)(O)	H(CCCN)	C(CCHH)(COO)(NC)(H)	C(CCHN)(OSn)(O)	H(CCCN)	109.3140	0.000	1	109.3140	0.000	1	108.4402	1.871	37	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(NP)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCHH)(COO)(NP)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.8720	0.000	1	108.8720	0.000	1	108.4402	1.871	37	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(NS)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CCHH)(COO)(NS)(H)	C(CCHN)(OH)(O)	H(CCCN)	109.1640	0.000	1	109.1640	0.000	1	108.4402	1.871	37	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]CH)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[5]CH)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.6660	0.000	1	108.6660	0.000	1	108.4402	1.871	37	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HH)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[5]HH)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	109.2030	0.000	1	109.2030	0.000	1	108.4402	1.871	37	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]CH)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[5a]CH)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.3380	0.000	1	108.3380	0.000	1	108.4402	1.871	37	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]C[6a]H)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[5a]C[6a]H)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.6210	0.000	1	108.6210	0.000	1	108.4402	1.871	37	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]2H)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]2H)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	110.1660	0.000	1	110.1660	0.000	1	108.4402	1.871	37	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]2H)(COO)(NS)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]2H)(COO)(NS)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.4630	0.000	1	108.4630	0.000	1	108.4402	1.871	37	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]HH)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.8070	1.871	3	108.8070	3.501	3	108.4402	1.871	37	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(COO)(NS)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CC[6a]HH)(COO)(NS)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.4780	0.000	1	108.4780	0.000	1	108.4402	1.871	37	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HN)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]HN)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.2790	2.602	6	107.2790	6.772	6	108.4402	1.871	37	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CH3)(COO)(NC)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.9055	1.481	2	108.9055	2.195	2	108.4402	1.871	37	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(NC)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CH3)(COO)(NC)(H)	C(CCHN)(OH)(O)	H(CCCN)	107.5567	0.396	3	107.5567	0.157	3	108.4402	1.871	37	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(NP)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CH3)(COO)(NP)(H)	C(CCHN)(OC)(O)	H(CCCN)	109.0947	0.426	3	109.0947	0.182	3	108.4402	1.871	37	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(CHHO)(COO)(NS)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CHHO)(COO)(NS)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.4420	0.000	1	108.4420	0.000	1	108.4402	1.871	37	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(CHHS)(COO)(NC)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CHHS)(COO)(NC)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.3090	0.288	2	108.3090	0.083	2	108.4402	1.871	37	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-2:H-1:	C-4:	C(CC[5]HH)(CCH)(OC)(H)	C(CCHO)(CC)(H)	H(CCCO)	C(CC[5]HH)(CCH)(OC)(H)	C(CCHO)(CC)(H)	H(CCCO)	109.1040	0.000	1	109.1040	0.000	1	109.1040	0.000	1	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-2:H-1:	C-4:	C(CCHO)(CHN)(OH)(H)	C(CCHO)(NN)(H)	H(CCCO)	C(CCHO)(CHN)(OH)(H)	C(CCHO)(NN)(H)	H(CCCO)	108.1990	0.000	1	108.1990	0.000	1	108.1990	0.000	1	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-2:O-1:	C-4:	C(CCHO)(CNO)(OH)(H)	C(CCHO)(NC)(O)	H(CCCO)	C(CCHO)(CNO)(OH)(H)	C(CCHO)(NC)(O)	H(CCCO)	112.6920	0.000	1	112.6920	0.000	1	110.5495	9.181	2	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-2:O-1:	C-4:	C(CH3)(CNO)(OH)(H)	C(CCHO)(NC)(O)	H(CCCO)	C(CH3)(CNO)(OH)(H)	C(CCHO)(NC)(O)	H(CCCO)	108.4070	0.000	1	108.4070	0.000	1	110.5495	9.181	2	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:H-1:	C-4:	C(CCHH)(CHO)(OH)(H)	C(CCHO)(OH)(H)	H(CCCO)	C(CCHH)(CHO)(OH)(H)	C(CCHO)(OH)(H)	H(CCCO)	108.8860	0.000	1	108.8860	0.000	1	108.8860	0.000	1	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CC3)(COO)(OH)(H)	C(CCHO)(OH)(O)	H(CCCO)	C(CC3)(COO)(OH)(H)	C(CCHO)(OH)(O)	H(CCCO)	107.2795	0.084	2	107.2795	0.007	2	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CCCH)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	107.3700	0.372	2	107.3700	0.138	2	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCCO)(COO)(OC)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CCCO)(COO)(OC)(H)	C(CCHO)(OC)(O)	H(CCCO)	108.9090	0.000	1	108.9090	0.000	1	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCCO)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CCCO)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	107.2700	0.014	2	107.2700	0.000	2	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(OC)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CCHH)(COO)(OC)(H)	C(CCHO)(OC)(O)	H(CCCO)	110.4567	0.981	3	110.4567	0.962	3	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CCHH)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	107.7362	3.083	4	107.7362	9.508	4	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(OH)(H)	C(CCHO)(OH)(O)	H(CCCO)	C(CCHH)(COO)(OH)(H)	C(CCHO)(OH)(O)	H(CCCO)	108.2226	0.905	12	108.2226	0.820	12	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(OMn)(H)	C(CCHO)(OMn)(O)	H(CCCO)	C(CCHH)(COO)(OMn)(H)	C(CCHO)(OMn)(O)	H(CCCO)	108.8690	1.239	2	108.8690	1.535	2	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(OS)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CCHH)(COO)(OS)(H)	C(CCHO)(OC)(O)	H(CCCO)	109.4350	0.000	1	109.4350	0.000	1	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(OSi)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CCHH)(COO)(OSi)(H)	C(CCHO)(OC)(O)	H(CCCO)	108.7407	1.158	3	108.7407	1.340	3	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCHN)(COO)(OC)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CCHN)(COO)(OC)(H)	C(CCHO)(OC)(O)	H(CCCO)	108.4037	1.104	3	108.4037	1.218	3	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCHN)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CCHN)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	108.0535	0.972	6	108.0535	0.946	6	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCHO)(COO)(OC)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CCHO)(COO)(OC)(H)	C(CCHO)(OC)(O)	H(CCCO)	108.7348	0.794	4	108.7348	0.631	4	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCHO)(COO)(OC)(H)	C(CCHO)(OH)(O)	H(CCCO)	C(CCHO)(COO)(OC)(H)	C(CCHO)(OH)(O)	H(CCCO)	108.7063	0.922	23	108.7063	0.850	23	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCHO)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CCHO)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	108.2383	1.525	3	108.2383	2.325	3	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCHO)(COO)(OH)(H)	C(CCHO)(OH)(O)	H(CCCO)	C(CCHO)(COO)(OH)(H)	C(CCHO)(OH)(O)	H(CCCO)	108.4810	1.100	270	108.4810	1.210	270	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCHO)(COO)(OPt)(H)	C(CCHO)(OPt)(O)	H(CCCO)	C(CCHO)(COO)(OPt)(H)	C(CCHO)(OPt)(O)	H(CCCO)	108.4671	0.299	7	108.4671	0.090	7	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCHO)(COO)(OS)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CCHO)(COO)(OS)(H)	C(CCHO)(OC)(O)	H(CCCO)	109.0250	0.556	2	109.0250	0.309	2	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCHO)(COO)(OSb)(H)	C(CCHO)(OSb)(O)	H(CCCO)	C(CCHO)(COO)(OSb)(H)	C(CCHO)(OSb)(O)	H(CCCO)	108.4688	0.684	6	108.4688	0.467	6	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HN)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CC[5]HN)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	108.1252	1.278	5	108.1252	1.633	5	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]HH)(COO)(OS)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CC[5a]HH)(COO)(OS)(H)	C(CCHO)(OC)(O)	H(CCCO)	109.5160	0.000	1	109.5160	0.000	1	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CC[6a]HH)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	109.2347	0.702	3	109.2347	0.493	3	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(COO)(OH)(H)	C(CCHO)(OH)(O)	H(CCCO)	C(CC[6a]HH)(COO)(OH)(H)	C(CCHO)(OH)(O)	H(CCCO)	108.3360	0.433	7	108.3360	0.188	7	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HN)(COO)(OC)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CC[6a]HN)(COO)(OC)(H)	C(CCHO)(OC)(O)	H(CCCO)	109.7930	0.000	1	109.7930	0.000	1	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HN)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CC[6a]HN)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	108.6330	0.607	3	108.6330	0.368	3	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HN)(COO)(OSi)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CC[6a]HN)(COO)(OSi)(H)	C(CCHO)(OC)(O)	H(CCCO)	105.4645	4.496	2	105.4645	20.218	2	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HO)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CC[6a]HO)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	108.1210	0.000	1	108.1210	0.000	1	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]N[5a]H)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CC[6a]N[5a]H)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	106.0290	0.000	1	106.0290	0.000	1	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]N[6a]H)(COO)(OH)(H)	C(CCHO)(OH)(O)	H(CCCO)	C(CC[6a]N[6a]H)(COO)(OH)(H)	C(CCHO)(OH)(O)	H(CCCO)	107.7430	0.000	1	107.7430	0.000	1	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCl3)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CCl3)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	109.5860	0.110	2	109.5860	0.012	2	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CF3)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CF3)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	109.2188	0.747	9	109.2188	0.558	9	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CF3)(COO)(OH)(H)	C(CCHO)(OH)(O)	H(CCCO)	C(CF3)(COO)(OH)(H)	C(CCHO)(OH)(O)	H(CCCO)	108.7670	0.000	1	108.7670	0.000	1	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CFFH)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CFFH)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	109.2140	0.000	1	109.2140	0.000	1	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(OC)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CH3)(COO)(OC)(H)	C(CCHO)(OC)(O)	H(CCCO)	109.7049	0.586	15	109.7049	0.343	15	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(OC)(H)	C(CCHO)(OH)(O)	H(CCCO)	C(CH3)(COO)(OC)(H)	C(CCHO)(OH)(O)	H(CCCO)	109.6660	0.733	5	109.6660	0.538	5	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CH3)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	108.8332	0.627	4	108.8332	0.393	4	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(OH)(H)	C(CCHO)(OH)(O)	H(CCCO)	C(CH3)(COO)(OH)(H)	C(CCHO)(OH)(O)	H(CCCO)	108.1909	0.759	9	108.1909	0.576	9	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(OS)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CH3)(COO)(OS)(H)	C(CCHO)(OC)(O)	H(CCCO)	110.4740	0.000	1	110.4740	0.000	1	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(OSn)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CH3)(COO)(OSn)(H)	C(CCHO)(OC)(O)	H(CCCO)	107.5380	0.000	1	107.5380	0.000	1	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CHHS)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CHHS)(COO)(OH)(H)	C(CCHO)(OC)(O)	H(CCCO)	108.3713	0.255	3	108.3713	0.065	3	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CHHS)(COO)(OH)(H)	C(CCHO)(OH)(O)	H(CCCO)	C(CHHS)(COO)(OH)(H)	C(CCHO)(OH)(O)	H(CCCO)	108.4390	0.848	3	108.4390	0.719	3	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(CN[5]CH)(COO)(OSi)(H)	C(CCHO)(OC)(O)	H(CCCO)	C(CN[5]CH)(COO)(OSi)(H)	C(CCHO)(OC)(O)	H(CCCO)	109.0630	0.000	1	109.0630	0.000	1	108.5409	1.273	436	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:O-2:H-1:	C-4:S-2:O-1:	C-4:	C(CC[6a]HO)(COS)(OC)(H)	C(CCHO)(SC)(O)	H(CCCO)	C(CC[6a]HO)(COS)(OC)(H)	C(CCHO)(SC)(O)	H(CCCO)	110.2290	0.000	1	110.2290	0.000	1	110.2290	0.000	1	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:S-2:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(SC)(H)	C(CCHS)(OC)(O)	H(CCCS)	C(CCHH)(COO)(SC)(H)	C(CCHS)(OC)(O)	H(CCCS)	107.8500	1.776	3	107.8500	3.154	3	108.4962	2.379	5	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:S-2:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(COO)(SC)(H)	C(CCHS)(OC)(O)	H(CCCS)	C(CC[6a]HH)(COO)(SC)(H)	C(CCHS)(OC)(O)	H(CCCS)	109.2720	0.000	1	109.2720	0.000	1	108.4962	2.379	5	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C-4:C-3:S-2:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(SC)(H)	C(CCHS)(OH)(O)	H(CCCS)	C(CH3)(COO)(SC)(H)	C(CCHS)(OH)(O)	H(CCCS)	109.6590	0.000	1	109.6590	0.000	1	108.4962	2.379	5	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[3,6]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(COO)(OC)(H)	C(CC[3,6]HO)(OC)(O)	H(CC[3,6]CO)	C(C[3,6]C[3,6]C[6]O[3])(COO)(OC)(H)	C(CC[3,6]HO)(OC)(O)	H(CC[3,6]CO)	108.6630	0.000	1	108.6630	0.000	1	108.6630	0.000	1	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[3]-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[3]C[3]N[3]H)(COO)(NC)(H)	C(CC[3]HN)(OC)(O)	H(CC[3]CN)	C(C[3]C[3]N[3]H)(COO)(NC)(H)	C(CC[3]HN)(OC)(O)	H(CC[3]CN)	110.5864	1.015	5	110.5864	1.030	5	110.5864	1.030	5	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[3]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[3]C[3]2H)(COO)(OH)(H)	C(CC[3]HO)(OC)(O)	H(CC[3]CO)	C(C[3]C[3]2H)(COO)(OH)(H)	C(CC[3]HO)(OC)(O)	H(CC[3]CO)	105.7570	0.000	1	105.7570	0.000	1	108.0485	10.502	2	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[3]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[3]C[3]N[3]H)(COO)(OC)(H)	C(CC[3]HO)(OC)(O)	H(CC[3]CO)	C(C[3]C[3]N[3]H)(COO)(OC)(H)	C(CC[3]HO)(OC)(O)	H(CC[3]CO)	110.3400	0.000	1	110.3400	0.000	1	108.0485	10.502	2	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[3]-4:C-3:O-2:H-1:	C-4:P-2:Br-1:	C-4:	C(C[3]C[3]2H)(CBrP)(OC)(H)	C(CC[3]HO)(PC[6a])(Br)	H(CC[3]CO)	C(C[3]C[3]2H)(CBrP)(OC)(H)	C(CC[3]HO)(PC[6a])(Br)	H(CC[3]CO)	113.9130	0.000	1	113.9130	0.000	1	113.9130	0.000	1	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[4]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[4]C[4]2O)(COO)(OC)(H)	C(CC[4]HO)(OC)(O)	H(CC[4]CO)	C(C[4]C[4]2O)(COO)(OC)(H)	C(CC[4]HO)(OC)(O)	H(CC[4]CO)	111.2460	0.000	1	111.2460	0.000	1	111.2460	0.000	1	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[5,6]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[5,6]C[5,5,6]2H)(COO)(OC)(H)	C(CC[5,6]HO)(OC)(O)	H(CC[5,6]CO)	C(C[5,6]C[5,5,6]2H)(COO)(OC)(H)	C(CC[5,6]HO)(OC)(O)	H(CC[5,6]CO)	107.1180	0.000	1	107.1180	0.000	1	103.3051	29.076	2	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[5,6]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(OH)(H)	C(CC[5,6]HO)(OC)(O)	H(CC[5,6]CO)	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(OH)(H)	C(CC[5,6]HO)(OC)(O)	H(CC[5,6]CO)	99.4922	0.000	1	99.4922	0.000	1	103.3051	29.076	2	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[5]-4:C-3:C-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[5]C)(COO)(CN)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5,6a]C[5]C)(COO)(CN)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	108.1820	0.000	1	108.1820	0.000	1	108.1820	0.000	1	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[5]-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[5]N)(COO)(NC)(H)	C(CC[5]HN)(OC)(O)	H(CC[5]CN)	C(C[5]C[5,6a]C[5]N)(COO)(NC)(H)	C(CC[5]HN)(OC)(O)	H(CC[5]CN)	109.4300	1.049	2	109.4300	1.101	2	109.2233	0.679	3	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[5]-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]N[5]H)(COO)(NN)(H)	C(CC[5]HN)(OC)(O)	H(CC[5]CN)	C(C[5]C[5]N[5]H)(COO)(NN)(H)	C(CC[5]HN)(OC)(O)	H(CC[5]CN)	108.8100	0.000	1	108.8100	0.000	1	109.2233	0.679	3	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,5]N[5,5]H)(COO)(OH)(H)	C(CC[5]HO)(OC)(O)	H(CC[5]CO)	C(C[5]C[5,5]N[5,5]H)(COO)(OH)(H)	C(CC[5]HO)(OC)(O)	H(CC[5]CO)	108.7155	0.738	2	108.7155	0.544	2	108.3642	0.279	18	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	C(CC[5]HO)(OC)(O)	H(CC[5]CO)	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	C(CC[5]HO)(OC)(O)	H(CC[5]CO)	107.4290	0.153	2	107.4290	0.023	2	108.3642	0.279	18	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	C(CC[5]HO)(OH)(O)	H(CC[5]CO)	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	C(CC[5]HO)(OH)(O)	H(CC[5]CO)	108.3470	0.000	1	108.3470	0.000	1	108.3642	0.279	18	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2H)(COO)(OSi)(H)	C(CC[5]HO)(OC)(O)	H(CC[5]CO)	C(C[5]C[5]2H)(COO)(OSi)(H)	C(CC[5]HO)(OC)(O)	H(CC[5]CO)	109.3240	0.000	1	109.3240	0.000	1	108.3642	0.279	18	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2O)(COO)(OH)(H)	C(CC[5]HO)(OC)(O)	H(CC[5]CO)	C(C[5]C[5]2O)(COO)(OH)(H)	C(CC[5]HO)(OC)(O)	H(CC[5]CO)	108.6635	0.374	2	108.6635	0.140	2	108.3642	0.279	18	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]O[5]C)(COO)(OH)(H)	C(CC[5]HO)(OC)(O)	H(CC[5]CO)	C(C[5]C[5]O[5]C)(COO)(OH)(H)	C(CC[5]HO)(OC)(O)	H(CC[5]CO)	108.1347	0.215	3	108.1347	0.046	3	108.3642	0.279	18	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]O[5]H)(COO)(OH)(H)	C(CC[5]HO)(OC)(O)	H(CC[5]CO)	C(C[5]C[5]O[5]H)(COO)(OH)(H)	C(CC[5]HO)(OC)(O)	H(CC[5]CO)	108.3477	0.149	3	108.3477	0.022	3	108.3642	0.279	18	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]O[5]H)(COO)(OH)(H)	C(CC[5]HO)(OC[6a])(O)	H(CC[5]CO)	C(C[5]C[5]O[5]H)(COO)(OH)(H)	C(CC[5]HO)(OC[6a])(O)	H(CC[5]CO)	108.3210	0.020	2	108.3210	0.000	2	108.3642	0.279	18	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]O[5]H)(COO)(OH)(H)	C(CC[5]HO)(OH)(O)	H(CC[5]CO)	C(C[5]C[5]O[5]H)(COO)(OH)(H)	C(CC[5]HO)(OH)(O)	H(CC[5]CO)	108.0720	0.000	1	108.0720	0.000	1	108.3642	0.279	18	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]N[5,6]C[5]H)(COO)(OH)(H)	C(CC[5]HO)(OC)(O)	H(CC[5]CO)	C(C[5]N[5,6]C[5]H)(COO)(OH)(H)	C(CC[5]HO)(OC)(O)	H(CC[5]CO)	109.1070	0.000	1	109.1070	0.000	1	108.3642	0.279	18	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[6]-4:C-3:C-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2H)(COO)(CN)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	C(C[6]C[6]2H)(COO)(CN)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	108.4740	0.000	1	108.4740	0.000	1	108.4740	0.000	1	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[6]-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6a]C[6]O)(COO)(NC)(H)	C(CC[6]HN)(OC)(O)	H(CC[6]CN)	C(C[6]C[6,6a]C[6]O)(COO)(NC)(H)	C(CC[6]HN)(OC)(O)	H(CC[6]CN)	106.7190	0.000	1	106.7190	0.000	1	106.7190	0.000	1	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[6]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[5,6]C[6]O)(COO)(OH)(H)	C(CC[6]HO)(OC)(O)	H(CC[6]CO)	C(C[6]C[5,6]C[6]O)(COO)(OH)(H)	C(CC[6]HO)(OC)(O)	H(CC[6]CO)	110.0900	0.000	1	110.0900	0.000	1	108.2757	1.393	12	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[6]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[5,6]N[6]H)(COO)(OH)(H)	C(CC[6]HO)(OC)(O)	H(CC[6]CO)	C(C[6]C[5,6]N[6]H)(COO)(OH)(H)	C(CC[6]HO)(OC)(O)	H(CC[6]CO)	108.3910	0.000	1	108.3910	0.000	1	108.2757	1.393	12	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[6]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[5a,6]C[6]H)(COO)(OH)(H)	C(CC[6]HO)(OC)(O)	H(CC[6]CO)	C(C[6]C[5a,6]C[6]H)(COO)(OH)(H)	C(CC[6]HO)(OC)(O)	H(CC[6]CO)	108.2850	0.000	1	108.2850	0.000	1	108.2757	1.393	12	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[6]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6]C[6]C)(COO)(OH)(H)	C(CC[6]HO)(OC)(O)	H(CC[6]CO)	C(C[6]C[6,6]C[6]C)(COO)(OH)(H)	C(CC[6]HO)(OC)(O)	H(CC[6]CO)	108.5250	0.000	1	108.5250	0.000	1	108.2757	1.393	12	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[6]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6]C[6]H)(COO)(OC)(H)	C(CC[6]HO)(OC)(O)	H(CC[6]CO)	C(C[6]C[6,6]C[6]H)(COO)(OC)(H)	C(CC[6]HO)(OC)(O)	H(CC[6]CO)	107.5155	0.612	2	107.5155	0.374	2	108.2757	1.393	12	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[6]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6]C[6]H)(COO)(OH)(H)	C(CC[6]HO)(OC)(O)	H(CC[6]CO)	C(C[6]C[6,6]C[6]H)(COO)(OH)(H)	C(CC[6]HO)(OC)(O)	H(CC[6]CO)	107.1000	0.690	3	107.1000	0.476	3	108.2757	1.393	12	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[6]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2H)(COO)(OC)(H)	C(CC[6]HO)(OC)(O)	H(CC[6]CO)	C(C[6]C[6]2H)(COO)(OC)(H)	C(CC[6]HO)(OC)(O)	H(CC[6]CO)	108.3090	0.000	1	108.3090	0.000	1	108.2757	1.393	12	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[6]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2H)(COO)(OSi)(H)	C(CC[6]HO)(OC)(O)	H(CC[6]CO)	C(C[6]C[6]2H)(COO)(OSi)(H)	C(CC[6]HO)(OC)(O)	H(CC[6]CO)	108.8710	0.000	1	108.8710	0.000	1	108.2757	1.393	12	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	C[6]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]O[6]C)(COO)(OS)(H)	C(CC[6]HO)(OC)(O)	H(CC[6]CO)	C(C[6]C[6]O[6]C)(COO)(OS)(H)	C(CC[6]HO)(OC)(O)	H(CC[6]CO)	110.5060	0.000	1	110.5060	0.000	1	108.2757	1.393	12	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:2:1:	4:	P[6]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:	C(P[6]O[6]2O)(COO)(OH)(H)	C(CP[6]HO)(OC)(O)	H(CP[6]CO)	C(P[6]O[6]2O)(COO)(OH)(H)	C(CP[6]HO)(OC)(O)	H(CP[6]CO)	108.5420	0.550	3	108.5420	0.302	3	108.5420	0.302	3	108.5565	1.599	539	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:C-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCHO)(CCH)(CC)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CCHO)(CCH)(CC)(H)	C(CCCH)(CHH)(H)	H(CC3)	106.7350	0.000	1	106.7350	0.000	1	106.8977	0.600	3	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:C-2:H-1:	C-4:C-3:H-1:	C-4:	C(CHHO)(CCH)(CC)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CHHO)(CCH)(CC)(H)	C(CCCH)(CHH)(H)	H(CC3)	106.9790	1.078	2	106.9790	1.161	2	106.8977	0.600	3	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:Ge-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(GeN)(H)	C(CGeCH)(CCH)(H)	H(CGeCC)	C(CCHH)(CCH)(GeN)(H)	C(CGeCH)(CCH)(H)	H(CGeCC)	110.8050	0.000	1	110.8050	0.000	1	110.8050	0.000	1	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:N-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCCH)(CCH)(NC)(H)	C(CCHN)(CCC)(H)	H(CCCN)	C(CCCH)(CCH)(NC)(H)	C(CCHN)(CCC)(H)	H(CCCN)	107.6150	0.000	1	107.6150	0.000	1	107.6763	0.323	3	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:N-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(NN)(H)	C(CCHN)(CHS)(H)	H(CCCN)	C(CCHH)(CCH)(NN)(H)	C(CCHN)(CHS)(H)	H(CCCN)	108.2730	0.000	1	108.2730	0.000	1	107.6763	0.323	3	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:N-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCHO)(CCH)(NN)(H)	C(CCHN)(CCH)(H)	H(CCCN)	C(CCHO)(CCH)(NN)(H)	C(CCHN)(CCH)(H)	H(CCCN)	107.1410	0.000	1	107.1410	0.000	1	107.6763	0.323	3	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:	C(CC3)(CNO)(NC)(H)	C(CCHN)(NCC)(O)	H(CCCN)	C(CC3)(CNO)(NC)(H)	C(CCHN)(NCC)(O)	H(CCCN)	107.8480	0.000	1	107.8480	0.000	1	107.8277	4.513	19	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:	C(CCCH)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CCCH)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	107.9870	0.000	1	107.9870	0.000	1	107.8277	4.513	19	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:	C(CCCH)(CNO)(NS)(H)	C(CCHN)(NHN)(O)	H(CCCN)	C(CCCH)(CNO)(NS)(H)	C(CCHN)(NHN)(O)	H(CCCN)	109.2540	0.000	1	109.2540	0.000	1	107.8277	4.513	19	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(NC)(H)	C(CCHN)(NCC)(O)	H(CCCN)	C(CCHH)(CNO)(NC)(H)	C(CCHN)(NCC)(O)	H(CCCN)	108.6500	0.000	1	108.6500	0.000	1	107.8277	4.513	19	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CCHH)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	107.5490	0.000	1	107.5490	0.000	1	107.8277	4.513	19	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(NN)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CCHH)(CNO)(NN)(H)	C(CCHN)(NCH)(O)	H(CCCN)	108.3340	0.000	1	108.3340	0.000	1	107.8277	4.513	19	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:	C(CC[5]HO)(CNO)(NN)(H)	C(CCHN)(NCC)(O)	H(CCCN)	C(CC[5]HO)(CNO)(NN)(H)	C(CCHN)(NCC)(O)	H(CCCN)	109.9460	0.717	2	109.9460	0.514	2	107.8277	4.513	19	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CC[6a]HH)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	104.8212	2.807	4	104.8212	7.882	4	107.8277	4.513	19	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CH3)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	108.9320	0.624	3	108.9320	0.389	3	107.8277	4.513	19	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(NN)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CH3)(CNO)(NN)(H)	C(CCHN)(NCH)(O)	H(CCCN)	106.9830	0.000	1	106.9830	0.000	1	107.8277	4.513	19	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:	C(CHHO)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CHHO)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	108.3470	0.734	2	108.3470	0.539	2	107.8277	4.513	19	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C-4:	C(CHHS)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CHHS)(CNO)(NC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	109.4550	0.000	1	109.4550	0.000	1	107.8277	4.513	19	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CC3)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(CC3)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	H(CCCO)	110.0210	0.000	1	110.0210	0.000	1	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCCH)(CCH)(OC)(H)	C(CCHO)(CCC)(H)	H(CCCO)	C(CCCH)(CCH)(OC)(H)	C(CCHO)(CCC)(H)	H(CCCO)	109.3265	1.238	2	109.3265	1.533	2	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCCH)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(CCCH)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	H(CCCO)	109.9500	1.498	5	109.9500	2.244	5	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCCH)(CCH)(OC)(H)	C(CCHO)(CHO)(H)	H(CCCO)	C(CCCH)(CCH)(OC)(H)	C(CCHO)(CHO)(H)	H(CCCO)	107.7219	0.721	11	107.7219	0.519	11	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCCH)(CCH)(OH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(CCCH)(CCH)(OH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	108.6133	0.656	7	108.6133	0.430	7	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCCH)(CCH)(OH)(H)	C(CCHO)(CCS)(H)	H(CCCO)	C(CCCH)(CCH)(OH)(H)	C(CCHO)(CCS)(H)	H(CCCO)	108.2145	1.495	4	108.2145	2.235	4	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCCH)(CCH)(OH)(H)	C(CCHO)(CClN)(H)	H(CCCO)	C(CCCH)(CCH)(OH)(H)	C(CCHO)(CClN)(H)	H(CCCO)	108.6245	0.469	2	108.6245	0.220	2	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCCH)(CCH)(OSi)(H)	C(CCHO)(CCS)(H)	H(CCCO)	C(CCCH)(CCH)(OSi)(H)	C(CCHO)(CCS)(H)	H(CCCO)	108.8555	0.094	2	108.8555	0.009	2	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCCN)(CCH)(OC)(H)	C(CCHO)(CHH)(H)	H(CCCO)	C(CCCN)(CCH)(OC)(H)	C(CCHO)(CHH)(H)	H(CCCO)	109.3890	0.000	1	109.3890	0.000	1	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCCO)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(CCCO)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	H(CCCO)	109.6400	0.000	1	109.6400	0.000	1	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCCO)(CCH)(OH)(H)	C(CCHO)(CHH)(H)	H(CCCO)	C(CCCO)(CCH)(OH)(H)	C(CCHO)(CHH)(H)	H(CCCO)	107.3190	0.000	1	107.3190	0.000	1	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCFF)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(CCFF)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	H(CCCO)	109.2890	0.139	2	109.2890	0.019	2	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCFF)(CCH)(OH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(CCFF)(CCH)(OH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	108.5406	0.824	5	108.5406	0.678	5	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(OC)(H)	C(CCHO)(CCC)(H)	H(CCCO)	C(CCHH)(CCH)(OC)(H)	C(CCHO)(CCC)(H)	H(CCCO)	109.4720	0.340	5	109.4720	0.115	5	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(CCHH)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	H(CCCO)	108.7093	0.803	6	108.7093	0.645	6	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(OC)(H)	C(CCHO)(CHH)(H)	H(CCCO)	C(CCHH)(CCH)(OC)(H)	C(CCHO)(CHH)(H)	H(CCCO)	109.9775	0.343	2	109.9775	0.118	2	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(OH)(H)	C(CCHO)(CCC)(H)	H(CCCO)	C(CCHH)(CCH)(OH)(H)	C(CCHO)(CCC)(H)	H(CCCO)	109.9040	0.402	6	109.9040	0.161	6	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(OH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(CCHH)(CCH)(OH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	108.3093	0.824	26	108.3093	0.678	26	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(OH)(H)	C(CCHO)(CCS)(H)	H(CCCO)	C(CCHH)(CCH)(OH)(H)	C(CCHO)(CCS)(H)	H(CCCO)	108.2365	0.972	2	108.2365	0.945	2	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(OH)(H)	C(CCHO)(CHN)(H)	H(CCCO)	C(CCHH)(CCH)(OH)(H)	C(CCHO)(CHN)(H)	H(CCCO)	109.1000	0.000	1	109.1000	0.000	1	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(OH)(H)	C(CCHO)(CHS)(H)	H(CCCO)	C(CCHH)(CCH)(OH)(H)	C(CCHO)(CHS)(H)	H(CCCO)	109.4050	0.000	1	109.4050	0.000	1	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(OSi)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(CCHH)(CCH)(OSi)(H)	C(CCHO)(CCH)(H)	H(CCCO)	108.9250	0.000	1	108.9250	0.000	1	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCHN)(CCH)(OH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(CCHN)(CCH)(OH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	109.4360	0.000	1	109.4360	0.000	1	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCHO)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(CCHO)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	H(CCCO)	108.6216	1.582	10	108.6216	2.502	10	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCHO)(CCH)(OC)(H)	C(CCHO)(CHH)(H)	H(CCCO)	C(CCHO)(CCH)(OC)(H)	C(CCHO)(CHH)(H)	H(CCCO)	108.9435	0.800	2	108.9435	0.640	2	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCHO)(CCH)(OC)(H)	C(CCHO)(CHN)(H)	H(CCCO)	C(CCHO)(CCH)(OC)(H)	C(CCHO)(CHN)(H)	H(CCCO)	109.1350	0.000	1	109.1350	0.000	1	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCHO)(CCH)(OH)(H)	C(CCHO)(CCC)(H)	H(CCCO)	C(CCHO)(CCH)(OH)(H)	C(CCHO)(CCC)(H)	H(CCCO)	110.0290	0.000	1	110.0290	0.000	1	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCHO)(CCH)(OH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(CCHO)(CCH)(OH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	108.5882	0.559	13	108.5882	0.313	13	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CCHO)(CCH)(OH)(H)	C(CCHO)(CHH)(H)	H(CCCO)	C(CCHO)(CCH)(OH)(H)	C(CCHO)(CHH)(H)	H(CCCO)	107.8905	0.101	2	107.8905	0.010	2	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CC[3]HH)(CCH)(OH)(H)	C(CCHO)(CCC)(H)	H(CCCO)	C(CC[3]HH)(CCH)(OH)(H)	C(CCHO)(CCC)(H)	H(CCCO)	109.6370	0.000	1	109.6370	0.000	1	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5]HH)(CCH)(OC)(H)	C(CCHO)(CCC)(H)	H(CCCO)	C(CC[5]HH)(CCH)(OC)(H)	C(CCHO)(CCC)(H)	H(CCCO)	110.7060	0.000	1	110.7060	0.000	1	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6]HH)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(CC[6]HH)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	H(CCCO)	109.3580	0.000	1	109.3580	0.000	1	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6]HH)(CCH)(OH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(CC[6]HH)(CCH)(OH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	109.6790	0.000	1	109.6790	0.000	1	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6]HH)(CCH)(OH)(H)	C(CCHO)(CHH)(H)	H(CCCO)	C(CC[6]HH)(CCH)(OH)(H)	C(CCHO)(CHH)(H)	H(CCCO)	107.8210	0.000	1	107.8210	0.000	1	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6]HO)(CCH)(OC)(H)	C(CCHO)(CCC)(H)	H(CCCO)	C(CC[6]HO)(CCH)(OC)(H)	C(CCHO)(CCC)(H)	H(CCCO)	110.0560	0.000	1	110.0560	0.000	1	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6]HO)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(CC[6]HO)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	H(CCCO)	109.8455	0.177	2	109.8455	0.032	2	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]2C)(CCH)(OC)(H)	C(CCHO)(CRuH)(H)	H(CCCO)	C(CC[6a]2C)(CCH)(OC)(H)	C(CCHO)(CRuH)(H)	H(CCCO)	108.4850	0.000	1	108.4850	0.000	1	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]CH)(CCH)(OH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(CC[6a]CH)(CCH)(OH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	110.9700	0.000	1	110.9700	0.000	1	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]CH)(CCH)(OSi)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(CC[6a]CH)(CCH)(OSi)(H)	C(CCHO)(CCH)(H)	H(CCCO)	109.8050	0.000	1	109.8050	0.000	1	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]CN)(CCH)(OC)(H)	C(CCHO)(CHH)(H)	H(CCCO)	C(CC[6a]CN)(CCH)(OC)(H)	C(CCHO)(CHH)(H)	H(CCCO)	109.4850	0.000	1	109.4850	0.000	1	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HH)(CCH)(OH)(H)	C(CCHO)(CHH)(H)	H(CCCO)	C(CC[6a]HH)(CCH)(OH)(H)	C(CCHO)(CHH)(H)	H(CCCO)	108.9090	0.000	1	108.9090	0.000	1	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HH)(CCH)(OH)(H)	C(CCHO)(CHS)(H)	H(CCCO)	C(CC[6a]HH)(CCH)(OH)(H)	C(CCHO)(CHS)(H)	H(CCCO)	109.0510	0.000	1	109.0510	0.000	1	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CH3)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(CH3)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	H(CCCO)	107.2067	1.541	3	107.2067	2.373	3	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CH3)(CCH)(OC)(H)	C(CCHO)(CCS)(H)	H(CCCO)	C(CH3)(CCH)(OC)(H)	C(CCHO)(CCS)(H)	H(CCCO)	113.4970	0.000	1	113.4970	0.000	1	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CH3)(CCH)(OC)(H)	C(CCHO)(CHS)(H)	H(CCCO)	C(CH3)(CCH)(OC)(H)	C(CCHO)(CHS)(H)	H(CCCO)	110.5224	0.153	5	110.5224	0.024	5	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CH3)(CCH)(OH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(CH3)(CCH)(OH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	107.7530	0.065	2	107.7530	0.004	2	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CHHO)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(CHHO)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	H(CCCO)	110.5490	0.000	1	110.5490	0.000	1	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CHHS)(CCH)(OH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	C(CHHS)(CCH)(OH)(H)	C(CCHO)(CCH)(H)	H(CCCO)	106.7690	0.000	1	106.7690	0.000	1	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(CN[5]CH)(CCH)(OH)(H)	C(CCHO)(CCC)(H)	H(CCCO)	C(CN[5]CH)(CCH)(OH)(H)	C(CCHO)(CCC)(H)	H(CCCO)	108.9120	1.020	2	108.9120	1.040	2	108.8249	1.350	153	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:I-1:	C-4:	C(CH3)(CCI)(OH)(H)	C(CCHO)(CHP)(I)	H(CCCO)	C(CH3)(CCI)(OH)(H)	C(CCHO)(CHP)(I)	H(CCCO)	108.9480	0.000	1	108.9480	0.000	1	108.9480	0.000	1	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:O-1:	C-4:	C(CCHH)(CCO)(OH)(H)	C(CCHO)(CCH)(O)	H(CCCO)	C(CCHH)(CCO)(OH)(H)	C(CCHO)(CCH)(O)	H(CCCO)	108.1300	0.000	1	108.1300	0.000	1	108.7050	0.261	3	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:O-1:	C-4:	C(CC[5]CH)(CCO)(OC)(H)	C(CCHO)(CCC)(O)	H(CCCO)	C(CC[5]CH)(CCO)(OC)(H)	C(CCHO)(CCC)(O)	H(CCCO)	109.1080	0.000	1	109.1080	0.000	1	108.7050	0.261	3	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:O-1:	C-4:	C(CC[6a]HO)(CCO)(OC)(H)	C(CCHO)(CCH)(O)	H(CCCO)	C(CC[6a]HO)(CCO)(OC)(H)	C(CCHO)(CCH)(O)	H(CCCO)	108.8770	0.000	1	108.8770	0.000	1	108.7050	0.261	3	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CCCH)(CNO)(OC)(H)	C(CCHO)(NCC)(O)	H(CCCO)	C(CCCH)(CNO)(OC)(H)	C(CCHO)(NCC)(O)	H(CCCO)	109.0010	0.000	1	109.0010	0.000	1	108.6536	1.512	70	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CCCH)(CNO)(OC)(H)	C(CCHO)(NCH)(O)	H(CCCO)	C(CCCH)(CNO)(OC)(H)	C(CCHO)(NCH)(O)	H(CCCO)	107.8875	1.635	4	107.8875	2.673	4	108.6536	1.512	70	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CCCH)(CNO)(OH)(H)	C(CCHO)(NCC)(O)	H(CCCO)	C(CCCH)(CNO)(OH)(H)	C(CCHO)(NCC)(O)	H(CCCO)	107.1320	0.000	1	107.1320	0.000	1	108.6536	1.512	70	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CCCH)(CNO)(ON)(H)	C(CCHO)(NHO)(O)	H(CCCO)	C(CCCH)(CNO)(ON)(H)	C(CCHO)(NHO)(O)	H(CCCO)	108.8460	0.000	1	108.8460	0.000	1	108.6536	1.512	70	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(OC)(H)	C(CCHO)(NCC)(O)	H(CCCO)	C(CCHH)(CNO)(OC)(H)	C(CCHO)(NCC)(O)	H(CCCO)	106.6950	0.000	1	106.6950	0.000	1	108.6536	1.512	70	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(OC)(H)	C(CCHO)(NCH)(O)	H(CCCO)	C(CCHH)(CNO)(OC)(H)	C(CCHO)(NCH)(O)	H(CCCO)	110.0140	0.000	1	110.0140	0.000	1	108.6536	1.512	70	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(OC)(H)	C(CCHO)(NHH)(O)	H(CCCO)	C(CCHH)(CNO)(OC)(H)	C(CCHO)(NHH)(O)	H(CCCO)	105.5140	0.000	1	105.5140	0.000	1	108.6536	1.512	70	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(OH)(H)	C(CCHO)(NCH)(O)	H(CCCO)	C(CCHH)(CNO)(OH)(H)	C(CCHO)(NCH)(O)	H(CCCO)	108.8490	0.229	2	108.8490	0.052	2	108.6536	1.512	70	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(OH)(H)	C(CCHO)(NHH)(O)	H(CCCO)	C(CCHH)(CNO)(OH)(H)	C(CCHO)(NHH)(O)	H(CCCO)	107.0745	2.566	2	107.0745	6.585	2	108.6536	1.512	70	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CCHO)(CNO)(OC)(H)	C(CCHO)(NCC)(O)	H(CCCO)	C(CCHO)(CNO)(OC)(H)	C(CCHO)(NCC)(O)	H(CCCO)	109.1757	0.516	4	109.1757	0.267	4	108.6536	1.512	70	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CCHO)(CNO)(OC)(H)	C(CCHO)(NCH)(O)	H(CCCO)	C(CCHO)(CNO)(OC)(H)	C(CCHO)(NCH)(O)	H(CCCO)	108.4461	0.406	7	108.4461	0.165	7	108.6536	1.512	70	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CCHO)(CNO)(OC)(H)	C(CCHO)(NHH)(O)	H(CCCO)	C(CCHO)(CNO)(OC)(H)	C(CCHO)(NHH)(O)	H(CCCO)	108.3585	0.609	2	108.3585	0.371	2	108.6536	1.512	70	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CCHO)(CNO)(OH)(H)	C(CCHO)(NCH)(O)	H(CCCO)	C(CCHO)(CNO)(OH)(H)	C(CCHO)(NCH)(O)	H(CCCO)	109.0907	0.464	15	109.0907	0.216	15	108.6536	1.512	70	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CCHO)(CNO)(OH)(H)	C(CCHO)(NHH)(O)	H(CCCO)	C(CCHO)(CNO)(OH)(H)	C(CCHO)(NHH)(O)	H(CCCO)	109.1450	0.543	5	109.1450	0.295	5	108.6536	1.512	70	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CCHO)(CNO)(OH)(H)	C(CCHO)(NHN)(O)	H(CCCO)	C(CCHO)(CNO)(OH)(H)	C(CCHO)(NHN)(O)	H(CCCO)	106.2770	1.825	3	106.2770	3.331	3	108.6536	1.512	70	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]2H)(CNO)(OH)(H)	C(CCHO)(NCC)(O)	H(CCCO)	C(CC[6a]2H)(CNO)(OH)(H)	C(CCHO)(NCC)(O)	H(CCCO)	108.2980	0.000	1	108.2980	0.000	1	108.6536	1.512	70	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(CNO)(OC)(H)	C(CCHO)(NCH)(O)	H(CCCO)	C(CC[6a]HH)(CNO)(OC)(H)	C(CCHO)(NCH)(O)	H(CCCO)	108.7477	0.636	3	108.7477	0.405	3	108.6536	1.512	70	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(CNO)(OH)(H)	C(CCHO)(NCH)(O)	H(CCCO)	C(CC[6a]HH)(CNO)(OH)(H)	C(CCHO)(NCH)(O)	H(CCCO)	108.5950	0.475	3	108.5950	0.226	3	108.6536	1.512	70	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(OC)(H)	C(CCHO)(NCH)(O)	H(CCCO)	C(CH3)(CNO)(OC)(H)	C(CCHO)(NCH)(O)	H(CCCO)	109.9535	0.530	2	109.9535	0.281	2	108.6536	1.512	70	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(OC)(H)	C(CCHO)(NCN)(O)	H(CCCO)	C(CH3)(CNO)(OC)(H)	C(CCHO)(NCN)(O)	H(CCCO)	110.8230	0.449	4	110.8230	0.202	4	108.6536	1.512	70	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(OH)(H)	C(CCHO)(NCH)(O)	H(CCCO)	C(CH3)(CNO)(OH)(H)	C(CCHO)(NCH)(O)	H(CCCO)	107.8738	0.700	4	107.8738	0.490	4	108.6536	1.512	70	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(OH)(H)	C(CCHO)(NHN)(O)	H(CCCO)	C(CH3)(CNO)(OH)(H)	C(CCHO)(NHN)(O)	H(CCCO)	108.9955	0.114	2	108.9955	0.013	2	108.6536	1.512	70	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(OSi)(H)	C(CCHO)(NCH)(O)	H(CCCO)	C(CH3)(CNO)(OSi)(H)	C(CCHO)(NCH)(O)	H(CCCO)	108.6840	0.000	1	108.6840	0.000	1	108.6536	1.512	70	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:O-2:H-1:	C-4:N-3:S-1:	C-4:	C(CC[6a]CH)(CNS)(OH)(H)	C(CCHO)(NCC)(S)	H(CCCO)	C(CC[6a]CH)(CNS)(OH)(H)	C(CCHO)(NCC)(S)	H(CCCO)	108.7510	0.000	1	108.7510	0.000	1	108.7510	0.000	1	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:S-2:H-1:	C-4:C-3:H-1:	C-4:	C(CH3)(CCH)(SC)(H)	C(CCHS)(CCC)(H)	H(CCCS)	C(CH3)(CCH)(SC)(H)	C(CCHS)(CCC)(H)	H(CCCS)	109.0370	0.000	1	109.0370	0.000	1	109.0370	0.000	1	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C-4:C-3:S-2:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(SC)(H)	C(CCHS)(NCH)(O)	H(CCCS)	C(CCHH)(CNO)(SC)(H)	C(CCHS)(NCH)(O)	H(CCCS)	111.6173	2.469	3	111.6173	6.094	3	111.6173	6.094	3	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[3]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[3]C[3]2H)(CCH)(OH)(H)	C(CC[3]HO)(CCH)(H)	H(CC[3]CO)	C(C[3]C[3]2H)(CCH)(OH)(H)	C(CC[3]HO)(CCH)(H)	H(CC[3]CO)	112.4120	0.000	1	112.4120	0.000	1	110.3840	3.924	3	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[3]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCH)(OH)(H)	C(CC[3]HO)(CCH)(H)	H(CC[3]CO)	C(C[3]C[3]O[3]H)(CCH)(OH)(H)	C(CC[3]HO)(CCH)(H)	H(CC[3]CO)	109.3700	1.295	2	109.3700	1.678	2	110.3840	3.924	3	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[3x6]-4:C-3:C-2:H-1:	C-4:C-3:Br-1:	C-4:	C(C[3x6]C[6,6]3)(CBrC)(CN)(H)	C(CC[3x6]CH)(CHH)(Br)	H(CC[3x6]CC)	C(C[3x6]C[6,6]3)(CBrC)(CN)(H)	C(CC[3x6]CH)(CHH)(Br)	H(CC[3x6]CC)	105.8300	0.000	1	105.8300	0.000	1	105.8300	0.000	1	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[4,5]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[4,5]C[4,5,5]C[4]C[5])(CCH)(OC)(H)	C(CC[4,5]HO)(CHH)(H)	H(CC[4,5]CO)	C(C[4,5]C[4,5,5]C[4]C[5])(CCH)(OC)(H)	C(CC[4,5]HO)(CHH)(H)	H(CC[4,5]CO)	109.2180	0.000	1	109.2180	0.000	1	109.2180	0.000	1	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[4]-4:C-3:N-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[4]C[4]2N)(CCH)(NS)(H)	C(CC[4]HN)(CCC)(H)	H(CC[4]CN)	C(C[4]C[4]2N)(CCH)(NS)(H)	C(CC[4]HN)(CCC)(H)	H(CC[4]CN)	106.6160	0.000	1	106.6160	0.000	1	106.6160	0.000	1	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[4]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[4]C[4]2H)(CCH)(OC)(H)	C(CC[4]HO)(CCH)(H)	H(CC[4]CO)	C(C[4]C[4]2H)(CCH)(OC)(H)	C(CC[4]HO)(CCH)(H)	H(CC[4]CO)	108.5600	0.000	1	108.5600	0.000	1	108.5600	0.000	1	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[5,6]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(CCH)(OH)(H)	C(CC[5,6]HO)(CHH)(H)	H(CC[5,6]CO)	C(C[5,6]C[5,5,6]C[5,6]H)(CCH)(OH)(H)	C(CC[5,6]HO)(CHH)(H)	H(CC[5,6]CO)	109.1945	0.074	2	109.1945	0.006	2	108.7915	0.222	4	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[5,6]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,6]C[5,6]C[5]C[6])(CCH)(OC)(H)	C(CC[5,6]HO)(CCH)(H)	H(CC[5,6]CO)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(OC)(H)	C(CC[5,6]HO)(CCH)(H)	H(CC[5,6]CO)	108.3885	0.103	2	108.3885	0.011	2	108.7915	0.222	4	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[5,6]-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(C[5,6]C[5,6]C[5]C[6])(CNO)(OH)(H)	C(CC[5,6]HO)(NCC)(O)	H(CC[5,6]CO)	C(C[5,6]C[5,6]C[5]C[6])(CNO)(OH)(H)	C(CC[5,6]HO)(NCC)(O)	H(CC[5,6]CO)	108.0080	0.000	1	108.0080	0.000	1	108.3870	0.287	2	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[5,6]-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(C[5,6]C[5,6]O[5]O[6])(CNO)(OC)(H)	C(CC[5,6]HO)(NC[6]H)(O)	H(CC[5,6]CO)	C(C[5,6]C[5,6]O[5]O[6])(CNO)(OC)(H)	C(CC[5,6]HO)(NC[6]H)(O)	H(CC[5,6]CO)	108.7660	0.000	1	108.7660	0.000	1	108.3870	0.287	2	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,5,6]C[5]H)(CCH)(OC)(H)	C(CC[5]HO)(CCC)(H)	H(CC[5]CO)	C(C[5]C[5,5,6]C[5]H)(CCH)(OC)(H)	C(CC[5]HO)(CCC)(H)	H(CC[5]CO)	106.6867	0.342	3	106.6867	0.117	3	108.6733	2.969	29	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,5]C[5]H)(CCH)(OC)(H)	C(CC[5]HO)(CC[5]H)(H)	H(CC[5]CO)	C(C[5]C[5,5]C[5]H)(CCH)(OC)(H)	C(CC[5]HO)(CC[5]H)(H)	H(CC[5]CO)	106.4800	0.000	1	106.4800	0.000	1	108.6733	2.969	29	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6a]C[6a]C[5])(CCH)(OC)(H)	C(CC[5]HO)(CHH)(H)	H(CC[5]CO)	C(C[5]C[5,6a]C[6a]C[5])(CCH)(OC)(H)	C(CC[5]HO)(CHH)(H)	H(CC[5]CO)	109.2580	0.000	1	109.2580	0.000	1	108.6733	2.969	29	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2Fe)(CCH)(OH)(H)	C(CC[5]HO)(CCH)(H)	H(CC[5]CO)	C(C[5]C[5]2Fe)(CCH)(OH)(H)	C(CC[5]HO)(CCH)(H)	H(CC[5]CO)	107.7630	0.000	1	107.7630	0.000	1	108.6733	2.969	29	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2H)(CCH)(OC)(H)	C(CC[5]HO)(CCH)(H)	H(CC[5]CO)	C(C[5]C[5]2H)(CCH)(OC)(H)	C(CC[5]HO)(CCH)(H)	H(CC[5]CO)	107.9325	0.042	2	107.9325	0.002	2	108.6733	2.969	29	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2H)(CCH)(OC)(H)	C(CC[5]HO)(CC[3]H)(H)	H(CC[5]CO)	C(C[5]C[5]2H)(CCH)(OC)(H)	C(CC[5]HO)(CC[3]H)(H)	H(CC[5]CO)	108.0790	0.000	1	108.0790	0.000	1	108.6733	2.969	29	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2H)(CCH)(OC)(H)	C(CC[5]HO)(CHH)(H)	H(CC[5]CO)	C(C[5]C[5]2H)(CCH)(OC)(H)	C(CC[5]HO)(CHH)(H)	H(CC[5]CO)	109.1665	0.928	2	109.1665	0.862	2	108.6733	2.969	29	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2H)(CCH)(OH)(H)	C(CC[5]HO)(CCH)(H)	H(CC[5]CO)	C(C[5]C[5]2H)(CCH)(OH)(H)	C(CC[5]HO)(CCH)(H)	H(CC[5]CO)	108.1820	0.000	1	108.1820	0.000	1	108.6733	2.969	29	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]N[5]H)(CCH)(OC)(H)	C(CC[5]HO)(CCH)(H)	H(CC[5]CO)	C(C[5]C[5]N[5]H)(CCH)(OC)(H)	C(CC[5]HO)(CCH)(H)	H(CC[5]CO)	109.0440	0.007	2	109.0440	0.000	2	108.6733	2.969	29	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]O[5]H)(CCH)(OC)(H)	C(CC[5]HO)(CHH)(H)	H(CC[5]CO)	C(C[5]C[5]O[5]H)(CCH)(OC)(H)	C(CC[5]HO)(CHH)(H)	H(CC[5]CO)	109.5060	0.000	1	109.5060	0.000	1	108.6733	2.969	29	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	C(CC[5]HO)(CCC)(H)	H(CC[5]CO)	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	C(CC[5]HO)(CCC)(H)	H(CC[5]CO)	108.8690	1.475	2	108.8690	2.176	2	108.6733	2.969	29	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	C(CC[5]HO)(CCH)(H)	H(CC[5]CO)	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	C(CC[5]HO)(CCH)(H)	H(CC[5]CO)	108.8344	2.010	5	108.8344	4.041	5	108.6733	2.969	29	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]N[5,6,6]C[5]H)(CCH)(OC)(H)	C(CC[5]HO)(CHO)(H)	H(CC[5]CO)	C(C[5]N[5,6,6]C[5]H)(CCH)(OC)(H)	C(CC[5]HO)(CHO)(H)	H(CC[5]CO)	106.5520	0.000	1	106.5520	0.000	1	108.6733	2.969	29	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]N[5,6]C[5]H)(CCH)(OH)(H)	C(CC[5]HO)(CHO)(H)	H(CC[5]CO)	C(C[5]N[5,6]C[5]H)(CCH)(OH)(H)	C(CC[5]HO)(CHO)(H)	H(CC[5]CO)	110.2418	2.157	6	110.2418	4.654	6	108.6733	2.969	29	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:I-1:	C-4:	C(C[5]C[5]2Fe)(CCI)(OC)(H)	C(CC[5]HO)(CC[6a]P)(I)	H(CC[5]CO)	C(C[5]C[5]2Fe)(CCI)(OC)(H)	C(CC[5]HO)(CC[6a]P)(I)	H(CC[5]CO)	109.3400	0.000	1	109.3400	0.000	1	109.3400	0.000	1	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(C[5]C[5,5]O[5]H)(CNO)(OH)(H)	C(CC[5]HO)(NCC)(O)	H(CC[5]CO)	C(C[5]C[5,5]O[5]H)(CNO)(OH)(H)	C(CC[5]HO)(NCC)(O)	H(CC[5]CO)	112.3890	0.000	1	112.3890	0.000	1	110.0965	10.511	2	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(C[5]C[5]O[5]C)(CNO)(OH)(H)	C(CC[5]HO)(NCH)(O)	H(CC[5]CO)	C(C[5]C[5]O[5]C)(CNO)(OH)(H)	C(CC[5]HO)(NCH)(O)	H(CC[5]CO)	107.8040	0.000	1	107.8040	0.000	1	110.0965	10.511	2	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[6]-4:C-3:N-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2H)(CCH)(NS)(H)	C(CC[6]HN)(CCH)(H)	H(CC[6]CN)	C(C[6]C[6]2H)(CCH)(NS)(H)	C(CC[6]HN)(CCH)(H)	H(CC[6]CN)	108.0480	1.055	2	108.0480	1.113	2	108.0480	1.113	2	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[6]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[5,6]C[6]H)(CCH)(OC)(H)	C(CC[6]HO)(CCH)(H)	H(CC[6]CO)	C(C[6]C[5,6]C[6]H)(CCH)(OC)(H)	C(CC[6]HO)(CCH)(H)	H(CC[6]CO)	108.9430	0.000	1	108.9430	0.000	1	108.7646	0.574	12	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[6]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6]C[6]H)(CCH)(OC)(H)	C(CC[6]HO)(CC[6]H)(H)	H(CC[6]CO)	C(C[6]C[6,6]C[6]H)(CCH)(OC)(H)	C(CC[6]HO)(CC[6]H)(H)	H(CC[6]CO)	108.1420	0.000	1	108.1420	0.000	1	108.7646	0.574	12	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[6]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6a]C[6]H)(CCH)(OH)(H)	C(CC[6]HO)(CCC)(H)	H(CC[6]CO)	C(C[6]C[6,6a]C[6]H)(CCH)(OH)(H)	C(CC[6]HO)(CCC)(H)	H(CC[6]CO)	108.6150	0.000	1	108.6150	0.000	1	108.7646	0.574	12	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[6]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2H)(CCH)(OC)(H)	C(CC[6]HO)(CSi2)(H)	H(CC[6]CO)	C(C[6]C[6]2H)(CCH)(OC)(H)	C(CC[6]HO)(CSi2)(H)	H(CC[6]CO)	110.5100	0.000	1	110.5100	0.000	1	108.7646	0.574	12	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[6]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2H)(CCH)(OH)(H)	C(CC[6]HO)(CHH)(H)	H(CC[6]CO)	C(C[6]C[6]2H)(CCH)(OH)(H)	C(CC[6]HO)(CHH)(H)	H(CC[6]CO)	108.0250	0.000	1	108.0250	0.000	1	108.7646	0.574	12	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[6]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2H)(CCH)(OSi)(H)	C(CC[6]HO)(CHH)(H)	H(CC[6]CO)	C(C[6]C[6]2H)(CCH)(OSi)(H)	C(CC[6]HO)(CHH)(H)	H(CC[6]CO)	107.9495	0.101	2	107.9495	0.010	2	108.7646	0.574	12	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[6]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]O[6]H)(CCH)(OH)(H)	C(CC[6]HO)(CCH)(H)	H(CC[6]CO)	C(C[6]C[6]O[6]H)(CCH)(OH)(H)	C(CC[6]HO)(CCH)(H)	H(CC[6]CO)	109.6650	0.000	1	109.6650	0.000	1	108.7646	0.574	12	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[6]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]O[6]N)(CCH)(OSi)(H)	C(CC[6]HO)(CHH)(H)	H(CC[6]CO)	C(C[6]C[6]O[6]N)(CCH)(OSi)(H)	C(CC[6]HO)(CHH)(H)	H(CC[6]CO)	108.8440	0.185	4	108.8440	0.034	4	108.7646	0.574	12	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[6]-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]2C)(CNO)(OC)(H)	C(CC[6]HO)(NCH)(O)	H(CC[6]CO)	C(C[6]C[6]2C)(CNO)(OC)(H)	C(CC[6]HO)(NCH)(O)	H(CC[6]CO)	108.8660	0.000	1	108.8660	0.000	1	108.9745	0.024	2	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	C[6]-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]O[6]H)(CNO)(OC)(H)	C(CC[6]HO)(NCO)(O)	H(CC[6]CO)	C(C[6]C[6]O[6]H)(CNO)(OC)(H)	C(CC[6]HO)(NCO)(O)	H(CC[6]CO)	109.0830	0.000	1	109.0830	0.000	1	108.9745	0.024	2	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:1:	4:	P-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(PO3)(CCH)(OH)(H)	C(CHOP)(CCH)(H)	H(CCOP)	C(PO3)(CCH)(OH)(H)	C(CHOP)(CCH)(H)	H(CCOP)	109.6730	0.000	1	109.6730	0.000	1	109.6730	0.000	1	108.7193	1.891	320	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:2:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:N-2:	C-4:	C(CCHH)(CCN)(OC)(H)	C(CCHO)(CCH)(NS)	H(CCCO)	C(CCHH)(CCN)(OC)(H)	C(CCHO)(CCH)(NS)	H(CCCO)	109.6740	0.000	1	109.6740	0.000	1	109.0790	0.708	2	109.3197	1.025	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:2:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:N-2:	C-4:	C(CCHO)(CCN)(OC)(H)	C(CCHO)(CHN)(NN)	H(CCCO)	C(CCHO)(CCN)(OC)(H)	C(CCHO)(CHN)(NN)	H(CCCO)	108.4840	0.000	1	108.4840	0.000	1	109.0790	0.708	2	109.3197	1.025	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:2:	4:	C-4:C-3:O-2:H-1:	C-4:N-3:O-2:	C-4:	C(CH3)(CNO)(OH)(H)	C(CCHO)(NHN)(OCo)	H(CCCO)	C(CH3)(CNO)(OH)(H)	C(CCHO)(NHN)(OCo)	H(CCCO)	110.2480	0.643	2	110.2480	0.414	2	110.2480	0.414	2	109.3197	1.025	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:2:	4:	C[4]-4:C-3:O-2:H-1:	C-4:C-3:C-2:	C-4:	C(C[4]C[4]N[4]H)(CCC)(OH)(H)	C(CC[4]HO)(CHH)(CN)	H(CC[4]CO)	C(C[4]C[4]N[4]H)(CCC)(OH)(H)	C(CC[4]HO)(CHH)(CN)	H(CC[4]CO)	109.4130	0.000	1	109.4130	0.000	1	109.4130	0.000	1	109.3197	1.025	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:2:	4:	C[6]-4:C-3:S-2:H-1:	C-4:C-3:S-2:	C-4:	C(C[6]C[6]N[6]H)(CCS)(SC)(H)	C(CC[6]HS)(CCC)(SC)	H(CC[6]CS)	C(C[6]C[6]N[6]H)(CCS)(SC)(H)	C(CC[6]HS)(CCC)(SC)	H(CC[6]CS)	107.8510	0.000	1	107.8510	0.000	1	107.8510	0.000	1	109.3197	1.025	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:C-3:	C-4:	C(CC[6]HH)(CCC)(OH)(H)	C(CCHO)(CCH)(CHH)	H(CCCO)	C(CC[6]HH)(CCC)(OH)(H)	C(CCHO)(CCH)(CHH)	H(CCCO)	109.4830	0.000	1	109.4830	0.000	1	108.9173	0.241	3	108.8894	0.439	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:C-3:	C-4:	C(CC[6]HH)(CCC)(OH)(H)	C(CCHO)(CCH)(COO)	H(CCCO)	C(CC[6]HH)(CCC)(OH)(H)	C(CCHO)(CCH)(COO)	H(CCCO)	108.6345	0.052	2	108.6345	0.003	2	108.9173	0.241	3	108.8894	0.439	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-3:N-3:	C-4:	C(CCCH)(CCN)(OSi)(H)	C(CCHO)(CHH)(NOO)	H(CCCO)	C(CCCH)(CCN)(OSi)(H)	C(CCHO)(CHH)(NOO)	H(CCCO)	109.6430	0.000	1	109.6430	0.000	1	109.6430	0.000	1	108.8894	0.439	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:3:3:	4:	C[5]-4:C-3:C-2:H-1:	C-4:C-3:C-3:	C-4:	C(C[5]C[5]O[5]H)(CCC)(CC)(H)	C(CC[5]CH)(CHH)(COO)	H(CC[5]CC)	C(C[5]C[5]O[5]H)(CCC)(CC)(H)	C(CC[5]CH)(CHH)(COO)	H(CC[5]CC)	108.0520	0.000	1	108.0520	0.000	1	108.0520	0.000	1	108.8894	0.439	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CC3)(CCO)(OC)(H)	C(CCFF)(CCHO)(O)	H(CCCO)	C(CC3)(CCO)(OC)(H)	C(CCFF)(CCHO)(O)	H(CCCO)	108.5240	1.591	2	108.5240	2.531	2	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CC3)(CCO)(OC)(H)	C(CCHH)(CCHO)(O)	H(CCCO)	C(CC3)(CCO)(OC)(H)	C(CCHH)(CCHO)(O)	H(CCCO)	107.3220	0.000	1	107.3220	0.000	1	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CCCH)(CCO)(OH)(H)	C(CCHH)(CCHO)(O)	H(CCCO)	C(CCCH)(CCO)(OH)(H)	C(CCHH)(CCHO)(O)	H(CCCO)	108.6630	0.000	1	108.6630	0.000	1	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CCCH)(CCO)(OH)(H)	C(CC[6a]HH)(CCHO)(O)	H(CCCO)	C(CCCH)(CCO)(OH)(H)	C(CC[6a]HH)(CCHO)(O)	H(CCCO)	107.8080	0.000	1	107.8080	0.000	1	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CCCO)(CCO)(OC)(H)	C(CCHO)(CH3)(O)	H(CCCO)	C(CCCO)(CCO)(OC)(H)	C(CCHO)(CH3)(O)	H(CCCO)	108.6870	0.000	1	108.6870	0.000	1	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CCCO)(CCO)(OH)(H)	C(CCHH)(CCHO)(O)	H(CCCO)	C(CCCO)(CCO)(OH)(H)	C(CCHH)(CCHO)(O)	H(CCCO)	108.4880	0.000	1	108.4880	0.000	1	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(OC)(H)	C(CCFF)(CCHO)(O)	H(CCCO)	C(CCHH)(CCO)(OC)(H)	C(CCFF)(CCHO)(O)	H(CCCO)	108.7815	1.838	2	108.7815	3.377	2	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(OC)(H)	C(CCHH)(CCHO)(O)	H(CCCO)	C(CCHH)(CCO)(OC)(H)	C(CCHH)(CCHO)(O)	H(CCCO)	108.1330	0.000	1	108.1330	0.000	1	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(OC)(H)	C(CC[5,5,6]CH)(CCHO)(O)	H(CCCO)	C(CCHH)(CCO)(OC)(H)	C(CC[5,5,6]CH)(CCHO)(O)	H(CCCO)	110.2020	0.000	1	110.2020	0.000	1	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(OC)(H)	C(CC[5]HH)(CCHO)(O)	H(CCCO)	C(CCHH)(CCO)(OC)(H)	C(CC[5]HH)(CCHO)(O)	H(CCCO)	110.1910	0.000	1	110.1910	0.000	1	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(OH)(H)	C(CCHH)(CCHO)(O)	H(CCCO)	C(CCHH)(CCO)(OH)(H)	C(CCHH)(CCHO)(O)	H(CCCO)	108.4449	1.261	7	108.4449	1.591	7	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(OSi)(H)	C(CCCH)(CCHO)(O)	H(CCCO)	C(CCHH)(CCO)(OSi)(H)	C(CCCH)(CCHO)(O)	H(CCCO)	107.0580	0.000	1	107.0580	0.000	1	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CCHO)(CCO)(OC)(H)	C(CCHH)(CCHO)(O)	H(CCCO)	C(CCHO)(CCO)(OC)(H)	C(CCHH)(CCHO)(O)	H(CCCO)	108.8320	0.000	1	108.8320	0.000	1	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CCHO)(CCO)(OC)(H)	C(CCHO)(CC3)(O)	H(CCCO)	C(CCHO)(CCO)(OC)(H)	C(CCHO)(CC3)(O)	H(CCCO)	109.0225	0.510	4	109.0225	0.260	4	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CCHO)(CCO)(OH)(H)	C(CCHH)(CCHO)(O)	H(CCCO)	C(CCHO)(CCO)(OH)(H)	C(CCHH)(CCHO)(O)	H(CCCO)	108.1970	0.000	1	108.1970	0.000	1	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CCHO)(CCO)(OH)(H)	C(CCHO)(CH3)(O)	H(CCCO)	C(CCHO)(CCO)(OH)(H)	C(CCHO)(CH3)(O)	H(CCCO)	105.0183	2.500	3	105.0183	6.252	3	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CCHO)(CCO)(OH)(H)	C(CCHO)(CHHN)(O)	H(CCCO)	C(CCHO)(CCO)(OH)(H)	C(CCHO)(CHHN)(O)	H(CCCO)	108.5907	0.729	4	108.5907	0.531	4	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CCHO)(CCO)(OSi)(H)	C(CCHH)(CCHO)(O)	H(CCCO)	C(CCHO)(CCO)(OSi)(H)	C(CCHH)(CCHO)(O)	H(CCCO)	108.3055	0.283	4	108.3055	0.080	4	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5]HH)(CCO)(OC)(H)	C(CCHO)(CH3)(O)	H(CCCO)	C(CC[5]HH)(CCO)(OC)(H)	C(CCHO)(CH3)(O)	H(CCCO)	109.9550	0.000	1	109.9550	0.000	1	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6]HH)(CCO)(OC)(H)	C(CCHH)(CCHO)(O)	H(CCCO)	C(CC[6]HH)(CCO)(OC)(H)	C(CCHH)(CCHO)(O)	H(CCCO)	108.8457	0.786	4	108.8457	0.617	4	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6]HH)(CCO)(OH)(H)	C(CCHO)(CC3)(O)	H(CCCO)	C(CC[6]HH)(CCO)(OH)(H)	C(CCHO)(CC3)(O)	H(CCCO)	108.3020	0.000	1	108.3020	0.000	1	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HH)(CCO)(OH)(H)	C(CCHO)(CH3)(O)	H(CCCO)	C(CC[6a]HH)(CCO)(OH)(H)	C(CCHO)(CH3)(O)	H(CCCO)	108.8560	0.000	1	108.8560	0.000	1	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HH)(CCO)(ON)(H)	C(CCHO)(CH3)(O)	H(CCCO)	C(CC[6a]HH)(CCO)(ON)(H)	C(CCHO)(CH3)(O)	H(CCCO)	109.1690	0.000	1	109.1690	0.000	1	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HO)(CCO)(OC)(H)	C(CCHH)(CCHO)(O)	H(CCCO)	C(CC[6a]HO)(CCO)(OC)(H)	C(CCHH)(CCHO)(O)	H(CCCO)	108.4130	0.000	1	108.4130	0.000	1	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HO)(CCO)(OH)(H)	C(CCHO)(CH3)(O)	H(CCCO)	C(CC[6a]HO)(CCO)(OH)(H)	C(CCHO)(CH3)(O)	H(CCCO)	106.6335	2.637	2	106.6335	6.953	2	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CH3)(CCO)(OC)(H)	C(CCCH)(CCHO)(O)	H(CCCO)	C(CH3)(CCO)(OC)(H)	C(CCCH)(CCHO)(O)	H(CCCO)	109.0690	1.264	2	109.0690	1.598	2	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(CH3)(CCO)(OH)(H)	C(CCHO)(CHHP)(O)	H(CCCO)	C(CH3)(CCO)(OH)(H)	C(CCHO)(CHHP)(O)	H(CCCO)	107.7330	1.568	4	107.7330	2.460	4	108.3046	2.026	54	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:O-2:H-1:	C[6]-4:C-4:O-1:	C-4:	C(CC[6a]HO)(CC[6]O)(OC)(H)	C(C[6]C[6]2H)(CCHO)(O)	H(CCCO)	C(CC[6a]HO)(CC[6]O)(OC)(H)	C(C[6]C[6]2H)(CCHO)(O)	H(CCCO)	108.8360	0.000	1	108.8360	0.000	1	108.8360	0.000	1	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C-4:C-3:S-2:H-1:	C-4:C-4:O-1:	C-4:	C(CN[5a]HH)(CCO)(SC)(H)	C(CCHS)(CC3)(O)	H(CCCS)	C(CN[5a]HH)(CCO)(SC)(H)	C(CCHS)(CC3)(O)	H(CCCS)	110.1440	0.000	1	110.1440	0.000	1	110.1440	0.000	1	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C[3]-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(C[3]C[3]2H)(CCO)(OH)(H)	C(CC[3]HO)(CCCH)(O)	H(CC[3]CO)	C(C[3]C[3]2H)(CCO)(OH)(H)	C(CC[3]HO)(CCCH)(O)	H(CC[3]CO)	108.8640	0.000	1	108.8640	0.000	1	108.8640	0.000	1	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C[4]-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(C[4]C[4]2H)(CCO)(OC)(H)	C(CC[4]HO)(CCCH)(O)	H(CC[4]CO)	C(C[4]C[4]2H)(CCO)(OC)(H)	C(CC[4]HO)(CCCH)(O)	H(CC[4]CO)	110.0340	0.150	2	110.0340	0.022	2	110.0340	0.022	2	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5,6a]C[5]N)(CCO)(OS)(H)	C(CC[5]HO)(CH3)(O)	H(CC[5]CO)	C(C[5]C[5,6a]C[5]N)(CCO)(OS)(H)	C(CC[5]HO)(CH3)(O)	H(CC[5]CO)	108.9580	0.000	1	108.9580	0.000	1	108.2422	1.237	6	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5,6a]N[5]H)(CCO)(OH)(H)	C(CC[5]HO)(CH3)(O)	H(CC[5]CO)	C(C[5]C[5,6a]N[5]H)(CCO)(OH)(H)	C(CC[5]HO)(CH3)(O)	H(CC[5]CO)	107.0775	0.853	2	107.0775	0.728	2	108.2422	1.237	6	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5]2H)(CCO)(OC)(H)	C(CC[5]HO)(CCCH)(O)	H(CC[5]CO)	C(C[5]C[5]2H)(CCO)(OC)(H)	C(CC[5]HO)(CCCH)(O)	H(CC[5]CO)	108.3045	0.076	2	108.3045	0.006	2	108.2422	1.237	6	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C[5]-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5]O[5]H)(CCO)(OC)(H)	C(CC[5]HO)(CCHH)(O)	H(CC[5]CO)	C(C[5]C[5]O[5]H)(CCO)(OC)(H)	C(CC[5]HO)(CCHH)(O)	H(CC[5]CO)	109.7310	0.000	1	109.7310	0.000	1	108.2422	1.237	6	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C[6]-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6,6a]2C)(CCO)(OH)(H)	C(CC[6]HH)(CC[6]HO)(O)	H(CC[6]CO)	C(C[6]C[6,6a]2C)(CCO)(OH)(H)	C(CC[6]HH)(CC[6]HO)(O)	H(CC[6]CO)	108.4390	0.000	1	108.4390	0.000	1	108.4390	0.000	1	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C[6]-4:C-3:O-2:H-1:	C[5]-4:C-4:O-1:	C-4:	C(C[6]C[6]O[6]C)(CC[5]O)(OH)(H)	C(C[5]C[5]2O)(CC[6]HO)(O)	H(CC[6]CO)	C(C[6]C[6]O[6]C)(CC[5]O)(OH)(H)	C(C[5]C[5]2O)(CC[6]HO)(O)	H(CC[6]CO)	107.5670	0.000	1	107.5670	0.000	1	107.5670	0.000	1	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:1:	4:	C[6]-4:C-3:O-2:H-1:	C[6]-4:C-4:O-1:	C-4:	C(C[6]C[6]2H)(CC[6]O)(OC)(H)	C(C[6]C[6]2H)(CC[6]HO)(O)	H(CC[6]CO)	C(C[6]C[6]2H)(CC[6]O)(OC)(H)	C(C[6]C[6]2H)(CC[6]HO)(O)	H(CC[6]CO)	109.0510	0.000	1	109.0510	0.000	1	109.0510	0.000	1	108.3952	1.853	68	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:2:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-2:	C-4:	C(CHHO)(CCC)(OH)(H)	C(CCHO)(CH3)(CC)	H(CCCO)	C(CHHO)(CCC)(OH)(H)	C(CCHO)(CH3)(CC)	H(CCCO)	107.1240	0.000	1	107.1240	0.000	1	107.1240	0.000	1	107.7848	3.644	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:2:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:N-2:	C-4:	C(CCHH)(CCN)(OC)(H)	C(CCHO)(CH3)(NN)	H(CCCO)	C(CCHH)(CCN)(OC)(H)	C(CCHO)(CH3)(NN)	H(CCCO)	109.1870	0.000	1	109.1870	0.000	1	109.4457	0.066	3	107.7848	3.644	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:2:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:N-2:	C-4:	C(CC[6a]HH)(CCN)(OC)(H)	C(CCHO)(CH3)(NO)	H(CCCO)	C(CC[6a]HH)(CCN)(OC)(H)	C(CCHO)(CH3)(NO)	H(CCCO)	109.5750	0.175	2	109.5750	0.031	2	109.4457	0.066	3	107.7848	3.644	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:2:	4:	C-4:C-3:S-2:H-1:	C-4:C-4:N-2:	C-4:	C(CCHH)(CCN)(SC)(H)	C(CCHH)(CCHS)(NN)	H(CCCS)	C(CCHH)(CCN)(SC)(H)	C(CCHH)(CCHS)(NN)	H(CCCS)	105.7620	0.000	1	105.7620	0.000	1	105.6240	0.038	2	107.7848	3.644	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:2:	4:	C-4:C-3:S-2:H-1:	C-4:C-4:N-2:	C-4:	C(CH3)(CCN)(SH)(H)	C(CCHS)(CH3)(NN)	H(CCCS)	C(CH3)(CCN)(SH)(H)	C(CCHS)(CH3)(NN)	H(CCCS)	105.4860	0.000	1	105.4860	0.000	1	105.6240	0.038	2	107.7848	3.644	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CCCH)(CCC)(OC)(H)	C(CCHH)(CCHO)(CHH)	H(CCCO)	C(CCCH)(CCC)(OC)(H)	C(CCHH)(CCHO)(CHH)	H(CCCO)	108.2170	0.330	2	108.2170	0.109	2	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CCCH)(CCC)(OC)(H)	C(CCHO)(CH3)(CCH)	H(CCCO)	C(CCCH)(CCC)(OC)(H)	C(CCHO)(CH3)(CCH)	H(CCCO)	109.6850	0.000	1	109.6850	0.000	1	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CCCH)(CCC)(OC)(H)	C(CCHO)(CH3)(CHH)	H(CCCO)	C(CCCH)(CCC)(OC)(H)	C(CCHO)(CH3)(CHH)	H(CCCO)	109.2210	0.000	1	109.2210	0.000	1	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CCCH)(CCC)(OH)(H)	C(CCHO)(CH3)(CCH)	H(CCCO)	C(CCCH)(CCC)(OH)(H)	C(CCHO)(CH3)(CCH)	H(CCCO)	108.1115	1.929	4	108.1115	3.720	4	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CCCH)(CCC)(OH)(H)	C(CCHO)(CH3)(CHH)	H(CCCO)	C(CCCH)(CCC)(OH)(H)	C(CCHO)(CH3)(CHH)	H(CCCO)	106.9080	0.000	1	106.9080	0.000	1	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CCCH)(CCC)(OSi)(H)	C(CCCH)(CCHO)(CHH)	H(CCCO)	C(CCCH)(CCC)(OSi)(H)	C(CCCH)(CCHO)(CHH)	H(CCCO)	107.3010	0.000	1	107.3010	0.000	1	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCC)(OC)(H)	C(CCCH)(CCHO)(CCH)	H(CCCO)	C(CCHH)(CCC)(OC)(H)	C(CCCH)(CCHO)(CCH)	H(CCCO)	109.2360	0.000	1	109.2360	0.000	1	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCC)(OC)(H)	C(CCHO)(CH3)(CCH)	H(CCCO)	C(CCHH)(CCC)(OC)(H)	C(CCHO)(CH3)(CCH)	H(CCCO)	109.2400	0.000	1	109.2400	0.000	1	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCC)(OC)(H)	C(CC[5]HH)(CCHO)(CHH)	H(CCCO)	C(CCHH)(CCC)(OC)(H)	C(CC[5]HH)(CCHO)(CHH)	H(CCCO)	109.8730	0.000	1	109.8730	0.000	1	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCC)(OH)(H)	C(CCCH)(CCHO)(CHH)	H(CCCO)	C(CCHH)(CCC)(OH)(H)	C(CCCH)(CCHO)(CHH)	H(CCCO)	108.7500	0.000	1	108.7500	0.000	1	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCC)(OH)(H)	C(CCHH)(CCHO)(CHH)	H(CCCO)	C(CCHH)(CCC)(OH)(H)	C(CCHH)(CCHO)(CHH)	H(CCCO)	107.8880	0.000	1	107.8880	0.000	1	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCC)(OH)(H)	C(CCHO)(CH3)(CCH)	H(CCCO)	C(CCHH)(CCC)(OH)(H)	C(CCHO)(CH3)(CCH)	H(CCCO)	108.4783	0.424	4	108.4783	0.180	4	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCC)(OH)(H)	C(CCHO)(CH3)(CHH)	H(CCCO)	C(CCHH)(CCC)(OH)(H)	C(CCHO)(CH3)(CHH)	H(CCCO)	108.0447	0.188	3	108.0447	0.035	3	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCC)(OH)(H)	C(CC[5]HH)(CCHO)(CHH)	H(CCCO)	C(CCHH)(CCC)(OH)(H)	C(CC[5]HH)(CCHO)(CHH)	H(CCCO)	108.1285	0.832	2	108.1285	0.693	2	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CCHO)(CCC)(OC)(H)	C(CCHO)(CH3)(CCH)	H(CCCO)	C(CCHO)(CCC)(OC)(H)	C(CCHO)(CH3)(CCH)	H(CCCO)	109.1865	0.337	4	109.1865	0.114	4	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CCHO)(CCC)(OC)(H)	C(CC[5]HO)(CCHO)(CHH)	H(CCCO)	C(CCHO)(CCC)(OC)(H)	C(CC[5]HO)(CCHO)(CHH)	H(CCCO)	108.7589	1.315	9	108.7589	1.728	9	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CCHO)(CCC)(OH)(H)	C(CCHO)(CH3)(CCH)	H(CCCO)	C(CCHO)(CCC)(OH)(H)	C(CCHO)(CH3)(CCH)	H(CCCO)	107.3000	0.000	1	107.3000	0.000	1	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CCHO)(CCC)(OH)(H)	C(CCHO)(CHHO)(CHH)	H(CCCO)	C(CCHO)(CCC)(OH)(H)	C(CCHO)(CHHO)(CHH)	H(CCCO)	109.1300	0.000	1	109.1300	0.000	1	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CCHO)(CCC)(OSi)(H)	C(CCHO)(CH3)(CHH)	H(CCCO)	C(CCHO)(CCC)(OSi)(H)	C(CCHO)(CH3)(CHH)	H(CCCO)	108.2450	0.000	1	108.2450	0.000	1	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CC[3]HH)(CCC)(OC)(H)	C(CC[5]HO)(CCHO)(CHH)	H(CCCO)	C(CC[3]HH)(CCC)(OC)(H)	C(CC[5]HO)(CCHO)(CHH)	H(CCCO)	109.2460	0.000	1	109.2460	0.000	1	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CC[3]HH)(CCC)(OH)(H)	C(CCHO)(CH3)(CCH)	H(CCCO)	C(CC[3]HH)(CCC)(OH)(H)	C(CCHO)(CH3)(CCH)	H(CCCO)	108.7640	0.000	1	108.7640	0.000	1	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CC[5]HH)(CCC)(OC)(H)	C(CCHH)(CCHO)(CHH)	H(CCCO)	C(CC[5]HH)(CCC)(OC)(H)	C(CCHH)(CCHO)(CHH)	H(CCCO)	107.2270	2.353	2	107.2270	5.538	2	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CC[5]HH)(CCC)(OH)(H)	C(CCHO)(CH3)(CCH)	H(CCCO)	C(CC[5]HH)(CCC)(OH)(H)	C(CCHO)(CH3)(CCH)	H(CCCO)	107.8756	0.382	12	107.8756	0.146	12	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CC[5]HH)(CCC)(OO)(H)	C(CCHH)(CCHO)(CHH)	H(CCCO)	C(CC[5]HH)(CCC)(OO)(H)	C(CCHH)(CCHO)(CHH)	H(CCCO)	109.0830	0.163	2	109.0830	0.026	2	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6]HH)(CCC)(OH)(H)	C(CCHH)(CCHO)(CHH)	H(CCCO)	C(CC[6]HH)(CCC)(OH)(H)	C(CCHH)(CCHO)(CHH)	H(CCCO)	109.4100	0.202	2	109.4100	0.041	2	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6]HH)(CCC)(OH)(H)	C(CCHO)(CH3)(CCH)	H(CCCO)	C(CC[6]HH)(CCC)(OH)(H)	C(CCHO)(CH3)(CCH)	H(CCCO)	109.3550	0.000	1	109.3550	0.000	1	108.4401	1.012	61	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	C[5]-4:C-4:C-3:	C-4:	C(CC[5]HH)(CC[5]C)(OH)(H)	C(C[5]C[5]2H)(CCHO)(CHH)	H(CCCO)	C(CC[5]HH)(CC[5]C)(OH)(H)	C(C[5]C[5]2H)(CCHO)(CHH)	H(CCCO)	108.0810	0.000	1	108.0810	0.000	1	108.0810	0.000	1	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C-4:C-3:O-2:H-1:	P-4:C-4:C-3:	C-4:	C(COsCH)(CCP)(OH)(H)	C(PC[6a]3)(CCHO)(COsH)	H(CCCO)	C(COsCH)(CCP)(OH)(H)	C(PC[6a]3)(CCHO)(COsH)	H(CCCO)	107.2510	0.000	1	107.2510	0.000	1	107.2510	0.000	1	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C[5,5]-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(C[5,5]C[5,5]C[5]O[5])(CCC)(OH)(H)	C(CC[5,5]HO)(CHHS)(CCH)	H(CC[5,5]CO)	C(C[5,5]C[5,5]C[5]O[5])(CCC)(OH)(H)	C(CC[5,5]HO)(CHHS)(CCH)	H(CC[5,5]CO)	106.3680	0.000	1	106.3680	0.000	1	106.3680	0.000	1	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C[5]-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5]2H)(CCC)(OC)(H)	C(CC[5]HH)(CC[5]HO)(CHH)	H(CC[5]CO)	C(C[5]C[5]2H)(CCC)(OC)(H)	C(CC[5]HH)(CC[5]HO)(CHH)	H(CC[5]CO)	109.2790	0.182	2	109.2790	0.033	2	107.6984	1.578	19	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C[5]-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5]2H)(CCC)(OC)(H)	C(CC[5]HO)(CCHO)(CHH)	H(CC[5]CO)	C(C[5]C[5]2H)(CCC)(OC)(H)	C(CC[5]HO)(CCHO)(CHH)	H(CC[5]CO)	108.3056	0.522	10	108.3056	0.273	10	107.6984	1.578	19	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C[5]-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5]2H)(CCC)(OH)(H)	C(CC[5]HO)(CCHH)(CHH)	H(CC[5]CO)	C(C[5]C[5]2H)(CCC)(OH)(H)	C(CC[5]HO)(CCHH)(CHH)	H(CC[5]CO)	107.1883	0.403	3	107.1883	0.162	3	107.6984	1.578	19	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C[5]-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5]2O)(CCC)(OH)(H)	C(CC[5]HO)(CH3)(CCH)	H(CC[5]CO)	C(C[5]C[5]2O)(CCC)(OH)(H)	C(CC[5]HO)(CH3)(CCH)	H(CC[5]CO)	105.2100	0.021	2	105.2100	0.000	2	107.6984	1.578	19	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C[5]-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5]O[5]H)(CCC)(OH)(H)	C(CC[5]HO)(CH3)(CHI)	H(CC[5]CO)	C(C[5]C[5]O[5]H)(CCC)(OH)(H)	C(CC[5]HO)(CH3)(CHI)	H(CC[5]CO)	106.2260	0.000	1	106.2260	0.000	1	107.6984	1.578	19	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C[5]-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5]O[5]H)(CCC)(OH)(H)	C(CC[5]HO)(CHHO)(CCH)	H(CC[5]CO)	C(C[5]C[5]O[5]H)(CCC)(OH)(H)	C(CC[5]HO)(CHHO)(CCH)	H(CC[5]CO)	106.4450	0.000	1	106.4450	0.000	1	107.6984	1.578	19	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C[5]-4:C-3:O-2:H-1:	C[6]-4:C-4:C-3:	C-4:	C(C[5]C[5]N[5]H)(CC[6]C)(OH)(H)	C(C[6]C[6]2H)(CC[5]HO)(CCH)	H(CC[5]CO)	C(C[5]C[5]N[5]H)(CC[6]C)(OH)(H)	C(C[6]C[6]2H)(CC[5]HO)(CCH)	H(CC[5]CO)	108.6990	0.000	1	108.6990	0.000	1	108.6990	0.000	1	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C[6]-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(C[6]C[6]2H)(CCC)(OH)(H)	C(CC[6]HO)(CCHH)(CHH)	H(CC[6]CO)	C(C[6]C[6]2H)(CCC)(OH)(H)	C(CC[6]HO)(CCHH)(CHH)	H(CC[6]CO)	105.8170	0.000	1	105.8170	0.000	1	107.4843	2.877	3	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:2:1:	4:4:3:	4:	C[6]-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:	C(C[6]C[6]2H)(CCC)(OSi)(H)	C(CC[6]HO)(CH3)(CCH)	H(CC[6]CO)	C(C[6]C[6]2H)(CCC)(OSi)(H)	C(CC[6]HO)(CH3)(CCH)	H(CC[6]CO)	108.3180	1.259	2	108.3180	1.584	2	107.4843	2.877	3	108.2066	1.270	87	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	2:4:1:	4:	C-4:C-3:C-3:H-1:	O-2:C-4:O-1:	C-4:	C(CCHH)(COO)2(H)	C(OC[6])(CCCH)(O)	H(CC3)	C(CCHH)(COO)2(H)	C(OC[6])(CCCH)(O)	H(CC3)	108.3335	0.022	2	108.3335	0.000	2	108.5492	0.198	5	108.5722	1.012	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	2:4:1:	4:	C-4:C-3:C-3:H-1:	O-2:C-4:O-1:	C-4:	C(CCHH)(COO)2(H)	C(OC[6a])(CCCH)(O)	H(CC3)	C(CCHH)(COO)2(H)	C(OC[6a])(CCCH)(O)	H(CC3)	108.1250	0.000	1	108.1250	0.000	1	108.5492	0.198	5	108.5722	1.012	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	2:4:1:	4:	C-4:C-3:C-3:H-1:	O-2:C-4:O-1:	C-4:	C(CC[6a]HH)(CC[6a]O)(COO)(H)	C(OC[6])(CCCH)(O)	H(CC3)	C(CC[6a]HH)(CC[6a]O)(COO)(H)	C(OC[6])(CCCH)(O)	H(CC3)	109.2540	0.000	1	109.2540	0.000	1	108.5492	0.198	5	108.5722	1.012	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	2:4:1:	4:	C-4:C-3:C-3:H-1:	O-2:C-4:O-1:	C-4:	C(CC[6a]HN)(CCH)(COO)(H)	C(OC[6a])(CCCH)(O)	H(CC3)	C(CC[6a]HN)(CCH)(COO)(H)	C(OC[6a])(CCCH)(O)	H(CC3)	108.7000	0.000	1	108.7000	0.000	1	108.5492	0.198	5	108.5722	1.012	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	2:4:1:	4:	C-4:C-3:N-3:H-1:	N-2:C-4:O-1:	C-4:	C(CH3)(CNO)(NHS)(H)	C(NC[6])(CCHN)(O)	H(CCCN)	C(CH3)(CNO)(NHS)(H)	C(NC[6])(CCHN)(O)	H(CCCN)	108.0110	0.000	1	108.0110	0.000	1	108.0110	0.000	1	108.5722	1.012	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	2:4:1:	4:	C-4:C-3:N-3:H-1:	O-2:C-4:H-1:	C-4:	C(CH3)(CHO)(NCH)(H)	C(OC[6a])(CCHN)(H)	H(CCCN)	C(CH3)(CHO)(NCH)(H)	C(OC[6a])(CCHN)(H)	H(CCCN)	108.1670	0.000	1	108.1670	0.000	1	108.1670	0.000	1	108.5722	1.012	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	2:4:1:	4:	C-4:C-3:N-3:H-1:	O-2:C-4:O-1:	C-4:	C(CCCH)(COO)(NCC)(H)	C(OC[6])(CCHN)(O)	H(CCCN)	C(CCCH)(COO)(NCC)(H)	C(OC[6])(CCHN)(O)	H(CCCN)	107.6690	0.000	2	107.6690	0.000	2	108.6248	1.735	13	108.5722	1.012	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	2:4:1:	4:	C-4:C-3:N-3:H-1:	O-2:C-4:O-1:	C-4:	C(CCHH)(COO)(NCH)(H)	C(OC[5])(CCHN)(O)	H(CCCN)	C(CCHH)(COO)(NCH)(H)	C(OC[5])(CCHN)(O)	H(CCCN)	109.2420	0.000	1	109.2420	0.000	1	108.6248	1.735	13	108.5722	1.012	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	2:4:1:	4:	C-4:C-3:N-3:H-1:	O-2:C-4:O-1:	C-4:	C(CC[6a]HH)(COO)(NCH)(H)	C(OC[5])(CCHN)(O)	H(CCCN)	C(CC[6a]HH)(COO)(NCH)(H)	C(OC[5])(CCHN)(O)	H(CCCN)	108.7523	0.326	6	108.7523	0.106	6	108.6248	1.735	13	108.5722	1.012	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	2:4:1:	4:	C-4:C-3:N-3:H-1:	O-2:C-4:O-1:	C-4:	C(CC[6a]HH)(COO)(NCH)(H)	C(OC[6a])(CCHN)(O)	H(CCCN)	C(CC[6a]HH)(COO)(NCH)(H)	C(OC[6a])(CCHN)(O)	H(CCCN)	106.8795	0.506	2	106.8795	0.256	2	108.6248	1.735	13	108.5722	1.012	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	2:4:1:	4:	C-4:C-3:N-3:H-1:	O-2:C-4:O-1:	C-4:	C(CC[6a]HH)(COO)(NCH)(H)	C(ON[5])(CCHN)(O)	H(CCCN)	C(CC[6a]HH)(COO)(NCH)(H)	C(ON[5])(CCHN)(O)	H(CCCN)	109.3030	0.000	1	109.3030	0.000	1	108.6248	1.735	13	108.5722	1.012	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	2:4:1:	4:	C-4:C-3:N-3:H-1:	O-2:C-4:O-1:	C-4:	C(CH3)(COO)(NCC)(H)	C(OGa[5])(CCHN)(O)	H(CCCN)	C(CH3)(COO)(NCC)(H)	C(OGa[5])(CCHN)(O)	H(CCCN)	111.9670	0.000	1	111.9670	0.000	1	108.6248	1.735	13	108.5722	1.012	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	2:4:1:	4:	C-4:C-3:N-3:H-1:	S-2:C-4:O-1:	C-4:	C(CC[6a]HS)(COS)(NCH)(H)	C(SC[6a])(CCHN)(O)	H(CCCN)	C(CC[6a]HS)(COS)(NCH)(H)	C(SC[6a])(CCHN)(O)	H(CCCN)	108.4680	0.000	1	108.4680	0.000	1	108.4680	0.000	1	108.5722	1.012	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	2:4:1:	4:	C-4:N-3:C-3:H-1:	O-2:C-4:O-1:	C-4:	C(CC[6a]HH)(NC[6a]H)(COO)(H)	C(OC[6])(CCHN)(O)	H(CCCN)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	C(OC[6])(CCHN)(O)	H(CCCN)	108.8230	0.042	2	108.8230	0.002	2	108.8230	0.002	2	108.5722	1.012	23	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	2:4:3:	4:	C-4:C-3:C-3:H-1:	O-2:C-4:C-3:	C-4:	C(CH3)(CCO)(COO)(H)	C(OC[6a])(CCCH)(CInC)	H(CC3)	C(CH3)(CCO)(COO)(H)	C(OC[6a])(CCCH)(CInC)	H(CC3)	106.8450	0.000	1	106.8450	0.000	1	106.8450	0.000	1	106.8450	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	2:4:4:	4:	C-4:C-3:C-3:H-1:	N-2:C-4:C-4:	C-4:	C(CCCH)(CCN)2(H)	C(NC[6a])(CCCH)(CH3)	H(CC3)	C(CCCH)(CCN)2(H)	C(NC[6a])(CCCH)(CH3)	H(CC3)	103.3200	0.184	4	103.3200	0.034	4	104.9013	3.119	9	104.9013	3.119	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	2:4:4:	4:	C-4:C-3:C-3:H-1:	N-2:C-4:C-4:	C-4:	C(CCHH)(CCN)(CNO)(H)	C(NN[5a])(CCCH)(CH3)	H(CC3)	C(CCHH)(CCN)(CNO)(H)	C(NN[5a])(CCCH)(CH3)	H(CC3)	106.8695	0.078	2	106.8695	0.006	2	104.9013	3.119	9	104.9013	3.119	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	2:4:4:	4:	C-4:C-3:C-3:H-1:	N-2:C-4:C-4:	C-4:	C(CC[6a]CO)(CCN)2(H)	C(NC[6a])(CCCH)(CH3)	H(CC3)	C(CC[6a]CO)(CCN)2(H)	C(NC[6a])(CCCH)(CH3)	H(CC3)	104.8660	1.022	2	104.8660	1.045	2	104.9013	3.119	9	104.9013	3.119	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	2:4:4:	4:	C-4:C-3:C-3:H-1:	N-2:C-4:C-4:	C-4:	C(CH3)(CCN)(CNO)(H)	C(NN[5a])(CCCH)(CH3)	H(CC3)	C(CH3)(CCN)(CNO)(H)	C(NN[5a])(CCCH)(CH3)	H(CC3)	107.3610	0.000	1	107.3610	0.000	1	104.9013	3.119	9	104.9013	3.119	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(COO)(H)	C(CC[5,6]H)(CCCH)(H)	H(CC3)	C(CCHH)(CCH)(COO)(H)	C(CC[5,6]H)(CCCH)(H)	H(CC3)	107.8970	0.000	1	107.8970	0.000	1	108.0306	0.688	9	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCHN)(CCH)(COO)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	C(CCHN)(CCH)(COO)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	108.1100	0.000	1	108.1100	0.000	1	108.0306	0.688	9	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CC[5a]HH)(CCC)(CCH)(H)	C(CC[3,5]H)(CCCH)(H)	H(CC3)	C(CC[5a]HH)(CCC)(CCH)(H)	C(CC[3,5]H)(CCCH)(H)	H(CC3)	106.4110	0.000	1	106.4110	0.000	1	108.0306	0.688	9	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CC[6a]HH)(CCH)(COO)(H)	C(CC[6a]C)(CCCH)(H)	H(CC3)	C(CC[6a]HH)(CCH)(COO)(H)	C(CC[6a]C)(CCCH)(H)	H(CC3)	108.4790	0.000	1	108.4790	0.000	1	108.0306	0.688	9	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CC[6a]HN)(CCH)(COO)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	C(CC[6a]HN)(CCH)(COO)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	108.6770	0.000	1	108.6770	0.000	1	108.0306	0.688	9	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CC[6a]HO)(CCH)(COO)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	C(CC[6a]HO)(CCH)(COO)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	108.1495	0.400	2	108.1495	0.160	2	108.0306	0.688	9	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CH3)(CCC)(CCH)(H)	C(CC[6a]C)(CCCH)(H)	H(CC3)	C(CH3)(CCC)(CCH)(H)	C(CC[6a]C)(CCCH)(H)	H(CC3)	107.2030	0.000	1	107.2030	0.000	1	108.0306	0.688	9	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CHHS)(CCH)(CNO)(H)	C(CC[6a]2)(CCCH)(H)	H(CC3)	C(CHHS)(CCH)(CNO)(H)	C(CC[6a]2)(CCCH)(H)	H(CC3)	109.1990	0.000	1	109.1990	0.000	1	108.0306	0.688	9	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[5]CH)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[5]CH)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	109.3345	0.347	4	109.3345	0.120	4	109.5088	0.837	35	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[5a]HH)(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[5a]HH)(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	106.9280	0.000	1	106.9280	0.000	1	109.5088	0.837	35	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]2H)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]2H)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	109.8235	0.054	2	109.8235	0.003	2	109.5088	0.837	35	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]2H)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]2H)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	109.5190	0.000	1	109.5190	0.000	1	109.5088	0.837	35	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	108.7687	0.309	3	108.7687	0.096	3	109.5088	0.837	35	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]CH)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]CH)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	108.9260	0.499	2	108.9260	0.249	2	109.5088	0.837	35	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]CH)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]CH)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	110.0578	1.040	13	110.0578	1.082	13	109.5088	0.837	35	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]C[5]H)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]C[5]H)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	109.9855	0.039	2	109.9855	0.002	2	109.5088	0.837	35	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]HH)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	109.2090	0.000	1	109.2090	0.000	1	109.5088	0.837	35	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]HH)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	109.3897	0.015	4	109.3897	0.000	4	109.5088	0.837	35	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	108.8630	0.007	2	108.8630	0.000	2	109.5088	0.837	35	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CCN)(CNO)(H)	C(NC[5a]C)(CCCH)(O)	H(CC3)	C(CCHH)(CCN)(CNO)(H)	C(NC[5a]C)(CCCH)(O)	H(CC3)	106.5230	0.513	2	106.5230	0.264	2	108.6837	0.818	41	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CCN)(CNO)(H)	C(NC[6a]C)(CCCH)(O)	H(CC3)	C(CCHH)(CCN)(CNO)(H)	C(NC[6a]C)(CCCH)(O)	H(CC3)	107.6140	0.313	3	107.6140	0.098	3	108.6837	0.818	41	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CNO)2(H)	C(NC[6a]C)(CCCH)(O)	H(CC3)	C(CCHH)(CNO)2(H)	C(NC[6a]C)(CCCH)(O)	H(CC3)	109.1402	0.519	13	109.1402	0.269	13	108.6837	0.818	41	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCHN)(CNO)(COO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	C(CCHN)(CNO)(COO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	107.0270	0.000	1	107.0270	0.000	1	108.6837	0.818	41	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[5]HH)(CNO)2(H)	C(NC[6a]C)(CCCH)(O)	H(CC3)	C(CC[5]HH)(CNO)2(H)	C(NC[6a]C)(CCCH)(O)	H(CC3)	108.7930	0.192	4	108.7930	0.037	4	108.6837	0.818	41	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[5a]HH)(CNO)2(H)	C(NC[6a]C)(CCCH)(O)	H(CC3)	C(CC[5a]HH)(CNO)2(H)	C(NC[6a]C)(CCCH)(O)	H(CC3)	109.1249	0.330	10	109.1249	0.109	10	108.6837	0.818	41	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]2H)(CCO)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	C(CC[6a]2H)(CCO)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	109.9100	0.000	1	109.9100	0.000	1	108.6837	0.818	41	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]CH)(CNO)2(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	C(CC[6a]CH)(CNO)2(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	109.3620	0.000	1	109.3620	0.000	1	108.6837	0.818	41	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HS)(CNO)(COO)(H)	C(NC[6a]S)(CCCH)(O)	H(CC3)	C(CC[6a]HS)(CNO)(COO)(H)	C(NC[6a]S)(CCCH)(O)	H(CC3)	108.9770	0.000	1	108.9770	0.000	1	108.6837	0.818	41	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)(CCH)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	C(CH3)(CCH)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	108.0090	0.158	2	108.0090	0.025	2	108.6837	0.818	41	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)(CCN)(CNO)(H)	C(NC[5a]H)(CCCH)(O)	H(CC3)	C(CH3)(CCN)(CNO)(H)	C(NC[5a]H)(CCCH)(O)	H(CC3)	107.3790	0.000	1	107.3790	0.000	1	108.6837	0.818	41	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)(CNO)(COO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	C(CH3)(CNO)(COO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	107.0240	0.000	1	107.0240	0.000	1	108.6837	0.818	41	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CHHS)(CCH)(CNO)(H)	C(NC[6a]C)(CCCH)(O)	H(CC3)	C(CHHS)(CCH)(CNO)(H)	C(NC[6a]C)(CCCH)(O)	H(CC3)	109.2040	0.000	1	109.2040	0.000	1	108.6837	0.818	41	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[5a]HH)(CN[5]O)(CCC)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CC[5a]HH)(CN[5]O)(CCC)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	109.0295	0.104	2	109.0295	0.011	2	108.8903	0.165	6	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CN[5]O)(CCH)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	H(CC3)	C(CC[6a]HH)(CN[5]O)(CCH)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	H(CC3)	108.8720	0.000	1	108.8720	0.000	1	108.8903	0.165	6	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CN[5]O)(CHN)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	H(CC3)	C(CC[6a]HH)(CN[5]O)(CHN)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	H(CC3)	109.5120	0.000	1	109.5120	0.000	1	108.8903	0.165	6	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:C-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HN)(CN[5]O)(CCO)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CC[6a]HN)(CN[5]O)(CCO)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	108.4495	0.006	2	108.4495	0.000	2	108.8903	0.165	6	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:	C(CBr3)(CCH)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	C(CBr3)(CCH)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	107.7400	0.000	1	107.7400	0.000	1	107.9286	0.790	16	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:	C(CBrHH)(CCH)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	C(CBrHH)(CCH)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	108.1740	0.000	1	108.1740	0.000	1	107.9286	0.790	16	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:	C(CC3)(CCH)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	C(CC3)(CCH)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	108.7260	0.000	1	108.7260	0.000	1	107.9286	0.790	16	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCCH)(CCH)(NCC)(H)	C(CC[3]C)(CCHN)(H)	H(CCCN)	C(CCCH)(CCH)(NCC)(H)	C(CC[3]C)(CCHN)(H)	H(CCCN)	107.0400	0.000	1	107.0400	0.000	1	107.9286	0.790	16	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(NCC)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	C(CCHH)(CCH)(NCC)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	106.8220	0.000	1	106.8220	0.000	1	107.9286	0.790	16	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	C(CCHH)(CCH)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	108.7620	0.000	1	108.7620	0.000	1	107.9286	0.790	16	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CCH)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	C(CCHH)(CCH)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	108.6320	0.000	1	108.6320	0.000	1	107.9286	0.790	16	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCHN)(CCH)(NCC)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	C(CCHN)(CCH)(NCC)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	106.7160	0.000	1	106.7160	0.000	1	107.9286	0.790	16	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCHO)(CCH)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	C(CCHO)(CCH)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	106.9040	0.000	1	106.9040	0.000	1	107.9286	0.790	16	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:	C(CC[6a]HH)(CCH)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	C(CC[6a]HH)(CCH)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	107.9850	0.144	2	107.9850	0.021	2	107.9286	0.790	16	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:	C(CClCH)(CCH)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	C(CClCH)(CCH)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	107.6810	0.000	1	107.6810	0.000	1	107.9286	0.790	16	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:	C(CF3)(CCH)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	C(CF3)(CCH)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	109.2140	0.000	1	109.2140	0.000	1	107.9286	0.790	16	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:	C(CH3)(CCH)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	C(CH3)(CCH)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	107.7680	0.000	1	107.7680	0.000	1	107.9286	0.790	16	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:	C(CH3)(CCH)(NCS)(H)	C(CC[5]H)(CCHN)(H)	H(CCCN)	C(CH3)(CCH)(NCS)(H)	C(CC[5]H)(CCHN)(H)	H(CCCN)	107.0770	0.000	1	107.0770	0.000	1	107.9286	0.790	16	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:	C(CH3)(CCH)(NHN)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	C(CH3)(CCH)(NHN)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	109.6310	0.000	1	109.6310	0.000	1	107.9286	0.790	16	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]BrH)(CC[6a]O)(NCS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	C(CC[6a]BrH)(CC[6a]O)(NCS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	107.1410	0.000	1	107.1410	0.000	1	108.3997	1.192	3	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]HO)(CC[6a]O)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	C(CC[6a]HO)(CC[6a]O)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	H(CCCN)	109.0290	0.088	2	109.0290	0.008	2	108.3997	1.192	3	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC3)(CNO)(NCC)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	C(CC3)(CNO)(NCC)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	106.5170	0.000	1	106.5170	0.000	1	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCCH)(CNO)(NCC)(H)	C(NC[6a]C)(CCHN)(O)	H(CCCN)	C(CCCH)(CNO)(NCC)(H)	C(NC[6a]C)(CCHN)(O)	H(CCCN)	104.9690	0.000	1	104.9690	0.000	1	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCCH)(CNO)(NCC)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	C(CCCH)(CNO)(NCC)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	108.7490	0.373	3	108.7490	0.139	3	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCCH)(CNO)(NCH)(H)	C(NC[5]H)(CCHN)(O)	H(CCCN)	C(CCCH)(CNO)(NCH)(H)	C(NC[5]H)(CCHN)(O)	H(CCCN)	107.2176	0.562	8	107.2176	0.316	8	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCCH)(CNO)(NCH)(H)	C(NC[5a]C)(CCHN)(O)	H(CCCN)	C(CCCH)(CNO)(NCH)(H)	C(NC[5a]C)(CCHN)(O)	H(CCCN)	107.5600	0.000	1	107.5600	0.000	1	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCCH)(CNO)(NCH)(H)	C(NC[5a]H)(CCHN)(O)	H(CCCN)	C(CCCH)(CNO)(NCH)(H)	C(NC[5a]H)(CCHN)(O)	H(CCCN)	107.1200	0.000	1	107.1200	0.000	1	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCCH)(CNO)(NCH)(H)	C(NC[6]H)(CCHN)(O)	H(CCCN)	C(CCCH)(CNO)(NCH)(H)	C(NC[6]H)(CCHN)(O)	H(CCCN)	107.3787	0.506	3	107.3787	0.256	3	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCCH)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	C(CCCH)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	109.6307	0.116	3	109.6307	0.013	3	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCCH)(CNO)(NCS)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	C(CCCH)(CNO)(NCS)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	107.4770	0.116	2	107.4770	0.013	2	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCCH)(CNO)(NHH)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	C(CCCH)(CNO)(NHH)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	107.6820	1.240	2	107.6820	1.538	2	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CNO)(NCH)(H)	C(NC[5,6]C)(CCHN)(O)	H(CCCN)	C(CCHH)(CNO)(NCH)(H)	C(NC[5,6]C)(CCHN)(O)	H(CCCN)	107.7970	0.000	1	107.7970	0.000	1	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CNO)(NCH)(H)	C(NC[5]C)(CCHN)(O)	H(CCCN)	C(CCHH)(CNO)(NCH)(H)	C(NC[5]C)(CCHN)(O)	H(CCCN)	110.2710	0.293	2	110.2710	0.086	2	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CNO)(NCH)(H)	C(NC[5]H)(CCHN)(O)	H(CCCN)	C(CCHH)(CNO)(NCH)(H)	C(NC[5]H)(CCHN)(O)	H(CCCN)	108.0151	0.750	9	108.0151	0.562	9	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CNO)(NCH)(H)	C(NC[6a]C)(CCHN)(O)	H(CCCN)	C(CCHH)(CNO)(NCH)(H)	C(NC[6a]C)(CCHN)(O)	H(CCCN)	108.8620	0.916	2	108.8620	0.840	2	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	C(CCHH)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	107.7780	1.165	3	107.7780	1.356	3	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CNO)(NCC)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	C(CC[6a]HH)(CNO)(NCC)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	107.0667	0.650	3	107.0667	0.423	3	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CNO)(NCH)(H)	C(NC[5]H)(CCHN)(O)	H(CCCN)	C(CC[6a]HH)(CNO)(NCH)(H)	C(NC[5]H)(CCHN)(O)	H(CCCN)	108.1790	0.000	1	108.1790	0.000	1	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CNO)(NCH)(H)	C(NC[6]H)(CCHN)(O)	H(CCCN)	C(CC[6a]HH)(CNO)(NCH)(H)	C(NC[6]H)(CCHN)(O)	H(CCCN)	109.5620	1.347	15	109.5620	1.813	15	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	C(CC[6a]HH)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	107.2950	1.404	6	107.2950	1.972	6	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CNO)(NCS)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	C(CC[6a]HH)(CNO)(NCS)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	106.0990	0.000	1	106.0990	0.000	1	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CNO)(NHH)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	C(CC[6a]HH)(CNO)(NHH)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	108.7215	0.936	12	108.7215	0.876	12	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)(CNO)(NCC)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	C(CH3)(CNO)(NCC)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	106.6172	1.770	5	106.6172	3.132	5	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)(CNO)(NCH)(H)	C(NC[3x6]H)(CCHN)(O)	H(CCCN)	C(CH3)(CNO)(NCH)(H)	C(NC[3x6]H)(CCHN)(O)	H(CCCN)	109.6790	0.132	2	109.6790	0.017	2	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)(CNO)(NCH)(H)	C(NC[4]H)(CCHN)(O)	H(CCCN)	C(CH3)(CNO)(NCH)(H)	C(NC[4]H)(CCHN)(O)	H(CCCN)	108.6785	0.460	2	108.6785	0.212	2	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)(CNO)(NCH)(H)	C(NC[5,6]H)(CCHN)(O)	H(CCCN)	C(CH3)(CNO)(NCH)(H)	C(NC[5,6]H)(CCHN)(O)	H(CCCN)	108.0930	0.000	1	108.0930	0.000	1	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)(CNO)(NCH)(H)	C(NC[5]H)(CCHN)(O)	H(CCCN)	C(CH3)(CNO)(NCH)(H)	C(NC[5]H)(CCHN)(O)	H(CCCN)	108.0525	0.791	15	108.0525	0.625	15	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)(CNO)(NCH)(H)	C(NC[5a]H)(CCHN)(O)	H(CCCN)	C(CH3)(CNO)(NCH)(H)	C(NC[5a]H)(CCHN)(O)	H(CCCN)	108.7210	0.243	3	108.7210	0.059	3	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)(CNO)(NCH)(H)	C(NC[6]H)(CCHN)(O)	H(CCCN)	C(CH3)(CNO)(NCH)(H)	C(NC[6]H)(CCHN)(O)	H(CCCN)	108.5158	0.811	12	108.5158	0.658	12	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	C(CH3)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	H(CCCN)	108.2257	0.984	21	108.2257	0.969	21	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)(CNO)(NHH)(H)	C(NC[5,6]H)(CCHN)(O)	H(CCCN)	C(CH3)(CNO)(NHH)(H)	C(NC[5,6]H)(CCHN)(O)	H(CCCN)	104.6110	0.000	1	104.6110	0.000	1	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)(CNO)(NHS)(H)	C(NC[6]H)(CCHN)(O)	H(CCCN)	C(CH3)(CNO)(NHS)(H)	C(NC[6]H)(CCHN)(O)	H(CCCN)	107.7310	1.352	3	107.7310	1.827	3	108.1927	1.608	145	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N[5,6]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CN[5,6]O)(NHH)(H)	C(N[5,6]C[5,6]2)(CCHN)(O)	H(CCCN)	C(CC[6a]HH)(CN[5,6]O)(NHH)(H)	C(N[5,6]C[5,6]2)(CCHN)(O)	H(CCCN)	112.7040	0.000	1	112.7040	0.000	1	112.7040	0.000	1	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[5a]HH)(CN[5]O)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	C(CC[5a]HH)(CN[5]O)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	109.1270	0.059	2	109.1270	0.004	2	109.4440	0.964	22	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CN[5]O)(NCC)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	C(CC[6a]HH)(CN[5]O)(NCC)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	108.6615	1.121	2	108.6615	1.256	2	109.4440	0.964	22	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(N[5]C[5,5]C[5])(CCHN)(O)	H(CCCN)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(N[5]C[5,5]C[5])(CCHN)(O)	H(CCCN)	109.4580	0.730	2	109.4580	0.533	2	109.4440	0.964	22	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(N[5]C[5,6]C[5])(CCHN)(O)	H(CCCN)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(N[5]C[5,6]C[5])(CCHN)(O)	H(CCCN)	109.8410	0.000	1	109.8410	0.000	1	109.4440	0.964	22	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C-3:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	109.5623	1.091	15	109.5623	1.190	15	109.4440	0.964	22	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:C[6a]-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	H(CC[6a]CC)	108.0410	1.563	2	108.0410	2.442	2	108.0410	2.442	2	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:N-3:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HH)(NNiC)(CNO)(H)	C(NC[6a]Ni)(CCHN)(O)	H(CCCN)	C(CC[6a]HH)(NNiC)(CNO)(H)	C(NC[6a]Ni)(CCHN)(O)	H(CCCN)	109.9917	0.414	6	109.9917	0.171	6	109.3872	1.202	10	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C-4:N-3:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CHHO)(NNiC)(CNO)(H)	C(NC[6a]Ni)(CCHN)(O)	H(CCCN)	C(CHHO)(NNiC)(CNO)(H)	C(NC[6a]Ni)(CCHN)(O)	H(CCCN)	108.4805	1.222	4	108.4805	1.493	4	109.3872	1.202	10	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C[5]-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5,6a]C[5,6]H)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	H(CC[5]CC)	C(C[5]C[5,6a]C[5,6]H)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	H(CC[5]CC)	110.5405	0.045	2	110.5405	0.002	2	109.0083	1.293	11	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C[5]-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	H(CC[5]CC)	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	H(CC[5]CC)	108.7100	0.270	2	108.7100	0.073	2	109.0083	1.293	11	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C[5]-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[6a]C[5]N[5])(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	H(CC[5]CC)	C(C[5]C[6a]C[5]N[5])(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	H(CC[5]CC)	106.8510	0.000	1	106.8510	0.000	1	109.0083	1.293	11	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C[5]-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[6a]C[5]N[5])(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	H(CC[5]CC)	C(C[5]C[6a]C[5]N[5])(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	H(CC[5]CC)	108.4338	0.090	4	108.4338	0.008	4	109.0083	1.293	11	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C[5]-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]N[5]O[5]H)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	H(CC[5]CC)	C(C[5]N[5]O[5]H)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	H(CC[5]CC)	110.0020	0.062	2	110.0020	0.004	2	109.0083	1.293	11	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C[5]-4:C-3:C-3:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[5]C[5]2H)(CN[5]O)(COO)(H)	C(N[5]C[5]2)(CC[5]CH)(O)	H(CC[5]CC)	C(C[5]C[5]2H)(CN[5]O)(COO)(H)	C(N[5]C[5]2)(CC[5]CH)(O)	H(CC[5]CC)	107.2810	0.000	1	107.2810	0.000	1	107.2810	0.000	1	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5,6a]C[5]H)(C[5]C[5]2)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[5]2H)(O)	H(CC[5]2C)	C(C[5]C[5,6a]C[5]H)(C[5]C[5]2)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[5]2H)(O)	H(CC[5]2C)	106.8050	0.000	1	106.8050	0.000	1	106.8050	0.000	1	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C[5]-4:C[6a]-3:C-3:H-1:	C[6]-3:C-4:H-1:	C-4:	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6,6a]N[6])(CC[6a]C[5]H)(H)	H(CC[6a]C[5]C)	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6,6a]N[6])(CC[6a]C[5]H)(H)	H(CC[6a]C[5]C)	107.0160	0.000	1	107.0160	0.000	1	107.0160	0.000	1	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C[5]-4:C[6a]-3:C-3:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(CN[5a]O)(H)	C(N[5a]C[5a]N[5a])(CC[6a]C[5]H)(O)	H(CC[6a]C[5]C)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(CN[5a]O)(H)	C(N[5a]C[5a]N[5a])(CC[6a]C[5]H)(O)	H(CC[6a]C[5]C)	106.7570	0.630	3	106.7570	0.397	3	106.7570	0.397	3	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	C[6]-4:C[6a]-3:C-3:H-1:	N[5a]-3:C-4:O-1:	C-4:	C(C[6]C[6,6a]N[6]C)(C[6a]C[6a]2)(CN[5a]O)(H)	C(N[5a]C[5a]N[5a])(CC[6a]C[6]H)(O)	H(CC[6a]C[6]C)	C(C[6]C[6,6a]N[6]C)(C[6a]C[6a]2)(CN[5a]O)(H)	C(N[5a]C[5a]N[5a])(CC[6a]C[6]H)(O)	H(CC[6a]C[6]C)	107.5260	0.000	1	107.5260	0.000	1	107.5260	0.000	1	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	P-4:C-3:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(PO3)(CNO)(COO)(H)	C(NC[6a]H)(CCHP)(O)	H(CCCP)	C(PO3)(CNO)(COO)(H)	C(NC[6a]H)(CCHP)(O)	H(CCCP)	108.3083	0.367	3	108.3083	0.135	3	108.3083	0.135	3	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	S-4:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(SC[6a]OO)(CC[6a]O)(CCH)(H)	C(CC[6a]C)(CCHS)(H)	H(CCCS)	C(SC[6a]OO)(CC[6a]O)(CCH)(H)	C(CC[6a]C)(CCHS)(H)	H(CCCS)	109.5027	0.485	3	109.5027	0.236	3	109.5027	0.236	3	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:1:	4:	S-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(SC[6a]OO)(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]2)(CCHS)(O)	H(CCCS)	C(SC[6a]OO)(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]2)(CCHS)(O)	H(CCCS)	109.5303	0.542	3	109.5303	0.294	3	109.5303	0.294	3	108.5644	1.553	317	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:2:	4:	C-4:C-3:C-3:H-1:	C[5]-3:C-4:N-2:	C-4:	C(CC[6a]CH)(CC[5]N)(COO)(H)	C(C[5]C[5]S[5])(CCCH)(NN)	H(CC3)	C(CC[6a]CH)(CC[5]N)(COO)(H)	C(C[5]C[5]S[5])(CCCH)(NN)	H(CC3)	107.4520	0.000	1	107.4520	0.000	1	107.4520	0.000	1	107.4520	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:3:	4:	C-4:C-3:C-3:H-1:	C-3:C-4:C-3:	C-4:	C(CC[5a]HH)(CC[6a]O)(CCC)(H)	C(CC[6a]H)(CCCH)(COO)	H(CC3)	C(CC[5a]HH)(CC[6a]O)(CCC)(H)	C(CC[6a]H)(CCCH)(COO)	H(CC3)	106.9340	0.000	1	106.9340	0.000	1	106.7580	0.062	2	107.5303	0.364	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:3:	4:	C-4:C-3:C-3:H-1:	C-3:C-4:C-3:	C-4:	C(CN[6a]HH)(CCC)(COO)(H)	C(CC[6]H)(CCCH)(COO)	H(CC3)	C(CN[6a]HH)(CCC)(COO)(H)	C(CC[6]H)(CCCH)(COO)	H(CC3)	106.5820	0.000	1	106.5820	0.000	1	106.7580	0.062	2	107.5303	0.364	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:3:	4:	C-4:C-3:C-3:H-1:	N-3:C-4:C-3:	C-4:	C(CCHH)(CCN)(CNO)(H)	C(NC[6a]H)(CCCH)(CCH)	H(CC3)	C(CCHH)(CCN)(CNO)(H)	C(NC[6a]H)(CCCH)(CCH)	H(CC3)	107.7640	0.646	3	107.7640	0.418	3	107.7640	0.418	3	107.5303	0.364	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:3:	4:	C-4:C-3:N-3:H-1:	C-3:C-4:C-3:	C-4:	C(CCHH)(CCC)(NCH)(H)	C(CC[6a]C)(CCHN)(CCH)	H(CCCN)	C(CCHH)(CCC)(NCH)(H)	C(CC[6a]C)(CCHN)(CCH)	H(CCCN)	107.5600	0.209	3	107.5600	0.044	3	107.5600	0.044	3	107.5303	0.364	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:3:	4:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]HN)(CC[6a]C)(NOO)(H)	C(C[6a]C[6a]2)(CCHN)(CHH)	H(CCCN)	C(CC[6a]HN)(CC[6a]C)(NOO)(H)	C(C[6a]C[6a]2)(CCHN)(CHH)	H(CCCN)	108.2850	0.000	1	108.2850	0.000	1	108.2850	0.000	1	107.5303	0.364	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:4:	4:	B-4:C-3:C-3:H-1:	N-3:C-4:C-4:	C-4:	C(BHHP)(CCN)2(H)	C(NC[6a]Mg)(CBCH)(CH3)	H(CBCC)	C(BHHP)(CCN)2(H)	C(NC[6a]Mg)(CBCH)(CH3)	H(CBCC)	106.0160	0.899	2	106.0160	0.809	2	106.0160	0.809	2	106.2735	3.300	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:4:	4:	C-4:C-3:C-3:H-1:	N-3:C-4:C-4:	C-4:	C(CC[6a]CO)(CCN)2(H)	C(NC[6a]Pb)(CCCH)(CH3)	H(CC3)	C(CC[6a]CO)(CCN)2(H)	C(NC[6a]Pb)(CCCH)(CH3)	H(CC3)	104.8440	0.959	2	104.8440	0.919	2	106.4023	5.163	4	106.2735	3.300	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	3:4:4:	4:	C-4:C-3:C-3:H-1:	N-3:C-4:C-4:	C-4:	C(CH3)(CCN)2(H)	C(NC[6a]Pt)(CCCH)(CH3)	H(CC3)	C(CH3)(CCN)2(H)	C(NC[6a]Pt)(CCCH)(CH3)	H(CC3)	107.9605	2.204	2	107.9605	4.858	2	106.4023	5.163	4	106.2735	3.300	6	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:1:1:	4:	C-4:C-3:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(CCCH)(CCH)(CHH)(H)	C(CCCH)(H)2	H(CC3)	C(CCCH)(CCH)(CHH)(H)	C(CCCH)(H)2	H(CC3)	114.2020	0.000	1	114.2020	0.000	1	114.2020	0.000	1	107.9831	4.430	215	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:1:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CC[5]2H)(COO)2(H)	C(CCCH)(O)2	H(CC3)	C(CC[5]2H)(COO)2(H)	C(CCCH)(O)2	H(CC3)	108.7660	0.014	2	108.7660	0.000	2	108.4610	0.279	3	107.9831	4.430	215	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:1:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CC[6a]HH)(COO)2(H)	C(CCCH)(O)2	H(CC3)	C(CC[6a]HH)(COO)2(H)	C(CCCH)(O)2	H(CC3)	107.8510	0.000	1	107.8510	0.000	1	108.4610	0.279	3	107.9831	4.430	215	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:1:1:	4:	C-4:C-3:N-3:H-1:	C-4:C-1:O-1:	C-4:	C(CCCH)(CCO)(NCH)(H)	C(CCHN)(C)(O)	H(CCCN)	C(CCCH)(CCO)(NCH)(H)	C(CCHN)(C)(O)	H(CCCN)	108.9100	0.000	1	108.9100	0.000	1	108.9100	0.000	1	107.9831	4.430	215	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:1:1:	4:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:	C-4:	C(CCHH)(CHH)(NCH)(H)	C(CCHN)(H)2	H(CCCN)	C(CCHH)(CHH)(NCH)(H)	C(CCHN)(H)2	H(CCCN)	109.1590	0.000	1	109.1590	0.000	1	103.9924	118.198	5	107.9831	4.430	215	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:1:1:	4:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(CHH)(NCH)(H)	C(CCHN)(H)2	H(CCCN)	C(CC[6a]HH)(CHH)(NCH)(H)	C(CCHN)(H)2	H(CCCN)	108.5880	0.000	1	108.5880	0.000	1	103.9924	118.198	5	107.9831	4.430	215	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:1:1:	4:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:	C-4:	C(CH3)(CHH)(NCH)(H)	C(CCHN)(H)2	H(CCCN)	C(CH3)(CHH)(NCH)(H)	C(CCHN)(H)2	H(CCCN)	114.7110	0.000	1	114.7110	0.000	1	103.9924	118.198	5	107.9831	4.430	215	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:1:1:	4:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:	C-4:	C(CH3)(CHH)(NCP)(H)	C(CCHN)(H)2	H(CCCN)	C(CH3)(CHH)(NCP)(H)	C(CCHN)(H)2	H(CCCN)	93.7521	10.018	2	93.7521	100.363	2	103.9924	118.198	5	107.9831	4.430	215	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:1:1:	4:	C-4:C-3:N-3:H-1:	C-4:H-1:O-1:	C-4:	C(CCHH)(CHO)(NCH)(H)	C(CCHN)(H)(O)	H(CCCN)	C(CCHH)(CHO)(NCH)(H)	C(CCHN)(H)(O)	H(CCCN)	109.2370	0.000	1	109.2370	0.000	1	109.2370	0.000	1	107.9831	4.430	215	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:1:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(O)2	H(CCCN)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(O)2	H(CCCN)	108.1651	0.900	37	108.1651	0.811	37	108.0154	1.497	198	107.9831	4.430	215	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:1:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(O)2	H(CCCN)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(O)2	H(CCCN)	108.3351	1.294	43	108.3351	1.674	43	108.0154	1.497	198	107.9831	4.430	215	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:1:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:	C(CCHH)(COO)(NHH)(H)	C(CCHN)(O)2	H(CCCN)	C(CCHH)(COO)(NHH)(H)	C(CCHN)(O)2	H(CCCN)	107.4420	0.000	1	107.4420	0.000	1	108.0154	1.497	198	107.9831	4.430	215	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:1:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:	C(CCHO)(COO)(NCH)(H)	C(CCHN)(O)2	H(CCCN)	C(CCHO)(COO)(NCH)(H)	C(CCHN)(O)2	H(CCCN)	107.7141	1.187	8	107.7141	1.409	8	108.0154	1.497	198	107.9831	4.430	215	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:1:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:	C(CC[5]HH)(COO)(NCH)(H)	C(CCHN)(O)2	H(CCCN)	C(CC[5]HH)(COO)(NCH)(H)	C(CCHN)(O)2	H(CCCN)	109.3897	1.198	3	109.3897	1.435	3	108.0154	1.497	198	107.9831	4.430	215	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:1:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(O)2	H(CCCN)	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(O)2	H(CCCN)	107.9741	2.148	8	107.9741	4.614	8	108.0154	1.497	198	107.9831	4.430	215	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:1:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(O)2	H(CCCN)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(O)2	H(CCCN)	108.4541	1.291	24	108.4541	1.667	24	108.0154	1.497	198	107.9831	4.430	215	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:1:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:	C(CC[6a]HH)(COO)(NHS)(H)	C(CCHN)(O)2	H(CCCN)	C(CC[6a]HH)(COO)(NHS)(H)	C(CCHN)(O)2	H(CCCN)	108.9320	0.000	1	108.9320	0.000	1	108.0154	1.497	198	107.9831	4.430	215	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:1:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:	C(CH3)(COO)(NCH)(H)	C(CCHN)(O)2	H(CCCN)	C(CH3)(COO)(NCH)(H)	C(CCHN)(O)2	H(CCCN)	107.3526	1.099	50	107.3526	1.209	50	108.0154	1.497	198	107.9831	4.430	215	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:1:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:	C(CHHO)(COO)(NCH)(H)	C(CCHN)(O)2	H(CCCN)	C(CHHO)(COO)(NCH)(H)	C(CCHN)(O)2	H(CCCN)	108.0853	0.781	23	108.0853	0.609	23	108.0154	1.497	198	107.9831	4.430	215	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:1:1:	4:	C-4:N-3:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(CHHO)(NNiC)(CHH)(H)	C(CCHN)(H)2	H(CCCN)	C(CHHO)(NNiC)(CHH)(H)	C(CCHN)(H)2	H(CCCN)	102.9720	0.000	1	102.9720	0.000	1	102.9720	0.000	1	107.9831	4.430	215	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:1:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CC[5]HH)(NCuC)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(CC[5]HH)(NCuC)(COO)(H)	C(CCHN)(O)2	H(CCCN)	108.7820	0.051	2	108.7820	0.003	2	108.4183	0.398	3	107.9831	4.430	215	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:1:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CHHS)(NNiC)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(CHHS)(NNiC)(COO)(H)	C(CCHN)(O)2	H(CCCN)	107.6910	0.000	1	107.6910	0.000	1	108.4183	0.398	3	107.9831	4.430	215	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:1:1:	4:	C[6]-4:C-3:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(C[6]C[6]2H)(CHH)(COO)(H)	C(CC[6]CH)(H)2	H(CC[6]CC)	C(C[6]C[6]2H)(CHH)(COO)(H)	C(CC[6]CH)(H)2	H(CC[6]CC)	113.1050	0.000	1	113.1050	0.000	1	113.1050	0.000	1	107.9831	4.430	215	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:1:1:	4:	C[6]-4:C[6a]-3:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(COO)(H)	C(CC[6a]C[6]H)(O)2	H(CC[6a]C[6]C)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(COO)(H)	C(CC[6a]C[6]H)(O)2	H(CC[6a]C[6]C)	110.2930	0.000	1	110.2930	0.000	1	110.2930	0.000	1	107.9831	4.430	215	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:N-2:H-1:	C-4:	C(CC[6a]HH)(CN[5]O)(CHN)(H)	C(CCCH)(NO)(H)	H(CC3)	C(CC[6a]HH)(CN[5]O)(CHN)(H)	C(CCCH)(NO)(H)	H(CC3)	109.6320	0.000	1	109.6320	0.000	1	109.6320	0.000	1	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC3)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC3)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	107.1010	0.000	1	107.1010	0.000	1	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	C(CCCH)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	108.3887	1.590	15	108.3887	2.529	15	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(COO)2(H)	C(CCCH)(OMn)(O)	H(CC3)	C(CCCH)(COO)2(H)	C(CCCH)(OMn)(O)	H(CC3)	107.4055	0.045	2	107.4055	0.002	2	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCO)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	C(CCCO)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	107.1680	0.000	1	107.1680	0.000	1	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(CCC)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CCHH)(CCC)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	108.3080	0.000	1	108.3080	0.000	1	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(CCH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CCHH)(CCH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	107.9580	0.000	1	107.9580	0.000	1	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	C(CCHH)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	108.4375	0.707	8	108.4375	0.499	8	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)2(H)	C(CCCH)(OCu)(O)	H(CC3)	C(CCHH)(COO)2(H)	C(CCCH)(OCu)(O)	H(CC3)	107.5710	0.000	1	107.5710	0.000	1	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)2(H)	C(CCCH)(OH)(O)	H(CC3)	C(CCHH)(COO)2(H)	C(CCCH)(OH)(O)	H(CC3)	107.8687	0.445	6	107.8687	0.198	6	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)2(H)	C(CCCH)(OZn)(O)	H(CC3)	C(CCHH)(COO)2(H)	C(CCCH)(OZn)(O)	H(CC3)	107.2185	0.076	2	107.2185	0.006	2	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHN)(CCH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CCHN)(CCH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	108.6205	0.657	2	108.6205	0.432	2	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHN)(CCO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CCHN)(CCO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	108.4477	0.073	3	108.4477	0.005	3	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHN)(CNO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CCHN)(CNO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	107.0200	0.000	1	107.0200	0.000	1	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHN)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	C(CCHN)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	108.9733	2.766	4	108.9733	7.650	4	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHP)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	C(CCHP)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	108.2610	0.031	2	108.2610	0.001	2	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]CH)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[5]CH)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	107.2257	1.706	7	107.2257	2.911	7	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HH)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[5]HH)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	111.3075	1.714	4	111.3075	2.939	4	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HO)(CCH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[5]HO)(CCH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	108.8820	0.000	1	108.8820	0.000	1	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]2H)(COO)2(H)	C(CCCH)(OCu)(O)	H(CC3)	C(CC[5a]2H)(COO)2(H)	C(CCCH)(OCu)(O)	H(CC3)	107.2900	0.044	2	107.2900	0.002	2	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]CH)(CCO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[5a]CH)(CCO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	108.2763	1.251	3	108.2763	1.564	3	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]CH)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[5a]CH)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	108.9942	0.493	10	108.9942	0.243	10	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]C[6a]H)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[5a]C[6a]H)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	108.5115	1.010	11	108.5115	1.020	11	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]HH)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[5a]HH)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	109.7645	0.016	2	109.7645	0.000	2	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6,6]HH)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6,6]HH)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	107.8885	0.015	2	107.8885	0.000	2	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6]CH)(CNO)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	C(CC[6]CH)(CNO)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	108.8780	0.000	1	108.8780	0.000	1	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6]CH)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6]CH)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	108.1404	1.374	8	108.1404	1.889	8	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6]HH)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6]HH)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	107.9012	0.690	5	107.9012	0.477	5	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]2C)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]2C)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	107.3395	0.026	2	107.3395	0.001	2	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]2H)(CC[6a]O)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	C(CC[6a]2H)(CC[6a]O)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	109.5160	0.000	1	109.5160	0.000	1	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CH)(CCC)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]CH)(CCC)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	107.6920	0.000	1	107.6920	0.000	1	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CH)(CCO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]CH)(CCO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	108.8850	0.000	1	108.8850	0.000	1	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CH)(CC[5]N)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]CH)(CC[5]N)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	107.4290	0.000	1	107.4290	0.000	1	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CH)(CC[6a]O)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]CH)(CC[6a]O)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	108.8655	0.520	2	108.8655	0.270	2	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CH)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]CH)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	108.0672	0.730	11	108.0672	0.533	11	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CO)(CCH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]CO)(CCH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	108.1740	0.968	3	108.1740	0.936	3	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]C[5]H)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]C[5]H)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	109.3732	1.293	4	109.3732	1.673	4	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(CCH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]HH)(CCH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	108.3710	0.000	1	108.3710	0.000	1	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(CNO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]HH)(CNO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	107.9360	0.000	1	107.9360	0.000	1	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]HH)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	108.2607	1.208	7	108.2607	1.459	7	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(COO)2(H)	C(CCCH)(OCu)(O)	H(CC3)	C(CC[6a]HH)(COO)2(H)	C(CCCH)(OCu)(O)	H(CC3)	106.0970	0.045	2	106.0970	0.002	2	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(COO)2(H)	C(CCCH)(OH)(O)	H(CC3)	C(CC[6a]HH)(COO)2(H)	C(CCCH)(OH)(O)	H(CC3)	107.8300	0.000	1	107.8300	0.000	1	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(COO)2(H)	C(CCCH)(OMn)(O)	H(CC3)	C(CC[6a]HH)(COO)2(H)	C(CCCH)(OMn)(O)	H(CC3)	106.7990	0.017	2	106.7990	0.000	2	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(COO)2(H)	C(CCCH)(OPt)(O)	H(CC3)	C(CC[6a]HH)(COO)2(H)	C(CCCH)(OPt)(O)	H(CC3)	108.0175	0.021	2	108.0175	0.000	2	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HN)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]HN)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	107.6298	1.708	6	107.6298	2.918	6	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HO)(CCH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]HO)(CCH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	108.1765	0.416	2	108.1765	0.173	2	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HO)(CCO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]HO)(CCO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	109.1820	0.000	1	109.1820	0.000	1	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HP)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]HP)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	108.3494	1.146	8	108.3494	1.312	8	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HS)(CNO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]HS)(CNO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	108.9800	0.000	1	108.9800	0.000	1	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]N[5]H)(CCC)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]N[5]H)(CCC)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	106.7510	1.446	3	106.7510	2.092	3	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]N[5a]H)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]N[5a]H)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	109.5937	0.203	6	109.5937	0.041	6	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]N[6]H)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]N[6]H)(COO)2(H)	C(CCCH)(OC)(O)	H(CC3)	109.5335	0.037	2	109.5335	0.001	2	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(CCO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CH3)(CCO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	106.4965	2.205	2	106.4965	4.864	2	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(CNO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CH3)(CNO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	107.0010	0.000	1	107.0010	0.000	1	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)2(H)	C(CCCH)(OCu)(O)	H(CC3)	C(CH3)(COO)2(H)	C(CCCH)(OCu)(O)	H(CC3)	105.3700	0.030	2	105.3700	0.001	2	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CN[6a]HH)(CCC)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CN[6a]HH)(CCC)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	106.4810	0.000	1	106.4810	0.000	1	108.2408	1.773	183	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-2:H-1:	C-4:	C(CC3)(CHN)(NHS)(H)	C(CCHN)(NS)(H)	H(CCCN)	C(CC3)(CHN)(NHS)(H)	C(CCHN)(NS)(H)	H(CCCN)	107.5055	0.771	2	107.5055	0.595	2	107.5055	0.595	2	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-2:O-1:	C-4:	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(NC)(O)	H(CCCN)	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(NC)(O)	H(CCCN)	107.8980	0.000	1	107.8980	0.000	1	107.8297	0.709	9	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-2:O-1:	C-4:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NC)(O)	H(CCCN)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NC)(O)	H(CCCN)	107.9265	0.899	2	107.9265	0.808	2	107.8297	0.709	9	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-2:O-1:	C-4:	C(CCCH)(CNO)(NHH)(H)	C(CCHN)(NC)(O)	H(CCCN)	C(CCCH)(CNO)(NHH)(H)	C(CCHN)(NC)(O)	H(CCCN)	109.2160	0.000	1	109.2160	0.000	1	107.8297	0.709	9	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-2:O-1:	C-4:	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(NC)(O)	H(CCCN)	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(NC)(O)	H(CCCN)	106.4150	0.000	1	106.4150	0.000	1	107.8297	0.709	9	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-2:O-1:	C-4:	C(CC[5a]CC)(CNO)(NCH)(H)	C(CCHN)(NC)(O)	H(CCCN)	C(CC[5a]CC)(CNO)(NCH)(H)	C(CCHN)(NC)(O)	H(CCCN)	107.8760	0.000	1	107.8760	0.000	1	107.8297	0.709	9	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-2:O-1:	C-4:	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NC)(O)	H(CCCN)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NC)(O)	H(CCCN)	107.4545	0.643	2	107.4545	0.413	2	107.8297	0.709	9	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-2:O-1:	C-4:	C(CH3)(CNO)(NHH)(H)	C(CCHN)(NC)(O)	H(CCCN)	C(CH3)(CNO)(NHH)(H)	C(CCHN)(NC)(O)	H(CCCN)	108.3000	0.000	1	108.3000	0.000	1	107.8297	0.709	9	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CAsHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CAsHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.8260	0.000	1	108.8260	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.1190	0.911	2	107.1190	0.829	2	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC3)(COO)(NCH)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CC3)(COO)(NCH)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.6730	0.379	2	108.6730	0.144	2	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC3)(COO)(NCN)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC3)(COO)(NCN)(H)	C(CCHN)(OC)(O)	H(CCCN)	106.0520	0.387	2	106.0520	0.150	2	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC3)(COO)(NHS)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC3)(COO)(NHS)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.6405	0.279	4	107.6405	0.078	4	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCCH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	H(CCCN)	106.4440	0.000	1	106.4440	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(COO)(NCC)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CCCH)(COO)(NCC)(H)	C(CCHN)(OH)(O)	H(CCCN)	106.4500	0.585	5	106.4500	0.342	5	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.7102	1.060	69	107.7102	1.123	69	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	H(CCCN)	106.9243	3.623	26	106.9243	13.129	26	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OSn)(O)	H(CCCN)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OSn)(O)	H(CCCN)	108.2785	0.026	2	108.2785	0.001	2	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(COO)(NCS)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCCH)(COO)(NCS)(H)	C(CCHN)(OC)(O)	H(CCCN)	106.4190	0.000	1	106.4190	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCCH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.7785	1.961	8	108.7785	3.847	8	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(COO)(NHS)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CCCH)(COO)(NHS)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.4157	0.387	6	108.4157	0.150	6	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCO)(COO)(NCC)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCCO)(COO)(NCC)(H)	C(CCHN)(OC)(O)	H(CCCN)	106.7270	0.000	1	106.7270	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCO)(COO)(NHS)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCCO)(COO)(NHS)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.6785	0.253	4	108.6785	0.064	4	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCHH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	H(CCCN)	105.8436	2.215	7	105.8436	4.908	7	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(NCC)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CCHH)(COO)(NCC)(H)	C(CCHN)(OH)(O)	H(CCCN)	105.7115	0.858	2	105.7115	0.736	2	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.0409	1.298	100	108.0409	1.685	100	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.0479	1.484	40	108.0479	2.203	40	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OLi)(O)	H(CCCN)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OLi)(O)	H(CCCN)	107.6570	0.000	1	107.6570	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(ON)(O)	H(CCCN)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(ON)(O)	H(CCCN)	108.8200	0.000	1	108.8200	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(NCS)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCHH)(COO)(NCS)(H)	C(CCHN)(OC)(O)	H(CCCN)	106.3270	0.844	6	106.3270	0.712	6	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(NCS)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CCHH)(COO)(NCS)(H)	C(CCHN)(OH)(O)	H(CCCN)	106.5320	0.000	1	106.5320	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(NHP)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCHH)(COO)(NHP)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.4005	1.865	2	108.4005	3.477	2	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCHH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.6770	1.085	4	107.6770	1.177	4	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(NHS)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CCHH)(COO)(NHS)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.4498	0.405	13	108.4498	0.164	13	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(COO)(NHS)(H)	C(CCHN)(ONi)(O)	H(CCCN)	C(CCHH)(COO)(NHS)(H)	C(CCHN)(ONi)(O)	H(CCCN)	107.5520	0.000	1	107.5520	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCHO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.2594	1.428	5	107.2594	2.038	5	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHO)(COO)(NCH)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CCHO)(COO)(NCH)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.0520	0.000	1	108.0520	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHO)(COO)(NCS)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCHO)(COO)(NCS)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.7250	0.170	2	107.7250	0.029	2	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHO)(COO)(NHS)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCHO)(COO)(NHS)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.9680	0.000	2	107.9680	0.000	2	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHO)(COO)(NHS)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CCHO)(COO)(NHS)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.0330	0.000	1	108.0330	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCOO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCOO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	109.1550	0.000	1	109.1550	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[5]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.6940	0.581	2	107.6940	0.338	2	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HH)(COO)(NHH)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CC[5]HH)(COO)(NHH)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.8840	0.000	1	108.8840	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[5]HH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	H(CCCN)	109.7520	0.000	1	109.7520	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HO)(COO)(NOO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[5]HO)(COO)(NOO)(H)	C(CCHN)(OC)(O)	H(CCCN)	106.7800	0.000	1	106.7800	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]CH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[5a]CH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.3970	0.000	1	108.3970	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]C[6a]H)(COO)(NHN)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[5a]C[6a]H)(COO)(NHN)(H)	C(CCHN)(OC)(O)	H(CCCN)	109.6210	1.133	2	109.6210	1.283	2	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]HH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[5a]HH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	H(CCCN)	106.1235	3.113	2	106.1235	9.693	2	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.9597	1.078	28	107.9597	1.163	28	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	H(CCCN)	107.8301	0.661	7	107.8301	0.437	7	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]HH)(COO)(NHH)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CC[5a]HH)(COO)(NHH)(H)	C(CCHN)(OH)(O)	H(CCCN)	109.1550	0.000	1	109.1550	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]HH)(COO)(NHS)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CC[5a]HH)(COO)(NHS)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.6430	0.000	1	108.6430	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]HO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[5a]HO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.3050	0.000	1	107.3050	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.5383	0.663	10	108.5383	0.439	10	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]2H)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]2H)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.3110	0.000	1	108.3110	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]2H)(COO)(NCH)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CC[6a]2H)(COO)(NCH)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.5770	0.263	2	108.5770	0.069	2	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]2H)(COO)(NHH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]2H)(COO)(NHH)(H)	C(CCHN)(OC)(O)	H(CCCN)	110.1770	0.000	1	110.1770	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]CH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.0433	0.083	3	108.0433	0.007	3	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]CH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.9590	1.260	2	108.9590	1.588	2	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CH)(COO)(NHH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]CH)(COO)(NHH)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.6780	0.000	1	108.6780	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CO)(COO)(NHH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]CO)(COO)(NHH)(H)	C(CCHN)(OC)(O)	H(CCCN)	110.3900	0.000	1	110.3900	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]ClH)(COO)(NHN)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]ClH)(COO)(NHN)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.8650	0.109	2	107.8650	0.012	2	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]FH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]FH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.2096	1.029	5	108.2096	1.058	5	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]HH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.1968	0.504	5	107.1968	0.254	5	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(COO)(NCC)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CC[6a]HH)(COO)(NCC)(H)	C(CCHN)(OH)(O)	H(CCCN)	106.0310	2.368	3	106.0310	5.607	3	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.1293	0.881	122	108.1293	0.776	122	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.2582	1.502	33	108.2582	2.255	33	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OSn)(O)	H(CCCN)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OSn)(O)	H(CCCN)	108.3675	0.226	2	108.3675	0.051	2	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(COO)(NCO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]HH)(COO)(NCO)(H)	C(CCHN)(OC)(O)	H(CCCN)	109.6125	0.293	2	109.6125	0.086	2	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(COO)(NCS)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]HH)(COO)(NCS)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.0413	0.251	3	107.0413	0.063	3	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(COO)(NHH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]HH)(COO)(NHH)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.6967	0.262	3	108.6967	0.068	3	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]HH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.1600	0.993	2	108.1600	0.986	2	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(COO)(NHS)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CC[6a]HH)(COO)(NHS)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.8910	0.373	3	108.8910	0.139	3	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HN)(COO)(NCC)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]HN)(COO)(NCC)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.9970	0.000	1	107.9970	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HN)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]HN)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.6205	1.237	2	108.6205	1.530	2	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HN)(COO)(NOO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]HN)(COO)(NOO)(H)	C(CCHN)(OC)(O)	H(CCCN)	109.0950	0.000	1	109.0950	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HO)(COO)(NCC)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]HO)(COO)(NCC)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.0350	0.000	1	107.0350	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]HO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.8407	0.578	4	108.8407	0.334	4	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HO)(COO)(NHH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]HO)(COO)(NHH)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.4680	0.000	1	107.4680	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(NCC)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CH3)(COO)(NCC)(H)	C(CCHN)(OH)(O)	H(CCCN)	109.0805	3.542	2	109.0805	12.545	2	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CH3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.2337	1.155	57	108.2337	1.334	57	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(NCH)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CH3)(COO)(NCH)(H)	C(CCHN)(OH)(O)	H(CCCN)	107.9959	1.206	18	107.9959	1.456	18	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(NCH)(H)	C(CCHN)(OZn)(O)	H(CCCN)	C(CH3)(COO)(NCH)(H)	C(CCHN)(OZn)(O)	H(CCCN)	107.5815	0.173	2	107.5815	0.030	2	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(NHP)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CH3)(COO)(NHP)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.4354	0.594	11	108.4354	0.352	11	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(NHS)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CH3)(COO)(NHS)(H)	C(CCHN)(OC)(O)	H(CCCN)	109.5387	0.564	4	109.5387	0.318	4	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(NHS)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CH3)(COO)(NHS)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.4826	0.426	5	108.4826	0.181	5	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(COO)(NPP)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CH3)(COO)(NPP)(H)	C(CCHN)(OC)(O)	H(CCCN)	106.0160	0.000	1	106.0160	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CHHI)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CHHI)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	106.6730	0.000	1	106.6730	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CHHO)(COO)(NCC)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CHHO)(COO)(NCC)(H)	C(CCHN)(OH)(O)	H(CCCN)	109.1975	5.392	2	109.1975	29.070	2	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CHHO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CHHO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.2390	1.184	4	108.2390	1.401	4	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CHHO)(COO)(NCH)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CHHO)(COO)(NCH)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.9690	0.000	1	108.9690	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CHHO)(COO)(NHS)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CHHO)(COO)(NHS)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.5850	0.000	1	108.5850	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CHHS)(COO)(NCC)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CHHS)(COO)(NCC)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.3170	0.000	1	107.3170	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CHHS)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CHHS)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.8247	0.928	16	107.8247	0.862	16	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CHHS)(COO)(NCH)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CHHS)(COO)(NCH)(H)	C(CCHN)(OH)(O)	H(CCCN)	107.5862	0.757	10	107.5862	0.573	10	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CN[5]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CN[5]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.0660	0.000	1	108.0660	0.000	1	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(CSeCH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CSeCH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.0540	0.397	2	108.0540	0.158	2	107.9798	1.921	727	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:S-2:O-1:	C-4:	C(CCHH)(COS)(NCH)(H)	C(CCHN)(SH)(O)	H(CCCN)	C(CCHH)(COS)(NCH)(H)	C(CCHN)(SH)(O)	H(CCCN)	107.6765	0.346	2	107.6765	0.120	2	105.3747	15.955	3	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C-3:N-3:H-1:	C-4:S-2:O-1:	C-4:	C(CC[6a]HH)(COS)(NCC)(H)	C(CCHN)(SC)(O)	H(CCCN)	C(CC[6a]HH)(COS)(NCC)(H)	C(CCHN)(SC)(O)	H(CCCN)	100.7710	0.000	1	100.7710	0.000	1	105.3747	15.955	3	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:C[6a]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]C[5]H)(C[6a]C[6a]2)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	C(CC[6a]C[5]H)(C[6a]C[6a]2)(COO)(H)	C(CC[6a]CH)(OC)(O)	H(CC[6a]CC)	108.0353	0.258	3	108.0353	0.067	3	108.0353	0.067	3	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(NCuC)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	C(CCCH)(NCuC)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	109.4627	0.130	3	109.4627	0.017	3	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(NNiC)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	C(CCCH)(NNiC)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	108.6960	0.258	4	108.6960	0.067	4	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(NNiH)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	C(CCCH)(NNiH)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	106.5950	0.000	1	106.5950	0.000	1	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(NSnC)(COO)(H)	C(CCHN)(OSn)(O)	H(CCCN)	C(CCCH)(NSnC)(COO)(H)	C(CCHN)(OSn)(O)	H(CCCN)	108.2128	2.417	6	108.2128	5.842	6	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCS)(NReC)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CCCS)(NReC)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	107.9290	0.000	1	107.9290	0.000	1	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(NCuC)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	C(CCHH)(NCuC)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	107.7767	1.054	4	107.7767	1.111	4	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(NNiC)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	C(CCHH)(NNiC)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	110.0974	0.443	7	110.0974	0.197	7	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(NPtC)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCHH)(NPtC)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	106.4970	0.000	1	106.4970	0.000	1	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(NSnC)(COO)(H)	C(CCHN)(OSn)(O)	H(CCCN)	C(CCHH)(NSnC)(COO)(H)	C(CCHN)(OSn)(O)	H(CCCN)	107.5290	2.223	2	107.5290	4.942	2	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(NZnC)(COO)(H)	C(CCHN)(OZn)(O)	H(CCCN)	C(CCHH)(NZnC)(COO)(H)	C(CCHN)(OZn)(O)	H(CCCN)	109.2265	0.950	2	109.2265	0.902	2	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HH)(NFeC)(COO)(H)	C(CCHN)(OFe)(O)	H(CCCN)	C(CC[5]HH)(NFeC)(COO)(H)	C(CCHN)(OFe)(O)	H(CCCN)	121.7170	0.000	1	121.7170	0.000	1	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]C[6a]H)(NNiC)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	C(CC[5a]C[6a]H)(NNiC)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	109.1440	0.000	1	109.1440	0.000	1	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]HH)(NC[5]S)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[5a]HH)(NC[5]S)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	105.0370	0.000	1	105.0370	0.000	1	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]HH)(NCuC)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	C(CC[5a]HH)(NCuC)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	111.7920	0.000	1	111.7920	0.000	1	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]HH)(NNiC)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	C(CC[5a]HH)(NNiC)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	109.3310	0.680	2	109.3310	0.463	2	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6]HH)(NNiC)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	C(CC[6]HH)(NNiC)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	110.5655	0.566	2	110.5655	0.321	2	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CH)(NNiC)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	C(CC[6a]CH)(NNiC)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	109.2935	1.240	2	109.2935	1.537	2	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CN)(NC[6a]H)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]CN)(NC[6a]H)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	106.9260	0.000	1	106.9260	0.000	1	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(NC[6a]H)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	109.4395	0.158	2	109.4395	0.025	2	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(NC[6a]H)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	109.6900	0.000	1	109.6900	0.000	1	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(NCuC)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	C(CC[6a]HH)(NCuC)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	107.8335	1.229	8	107.8335	1.512	8	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(NNiC)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	C(CC[6a]HH)(NNiC)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	109.1783	0.299	8	109.1783	0.090	8	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(NPdC)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]HH)(NPdC)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.0800	0.000	2	107.0800	0.000	2	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(NSnC)(COO)(H)	C(CCHN)(OSn)(O)	H(CCCN)	C(CC[6a]HH)(NSnC)(COO)(H)	C(CCHN)(OSn)(O)	H(CCCN)	108.6460	0.000	1	108.6460	0.000	1	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HN)(NNiC)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	C(CC[6a]HN)(NNiC)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	109.5470	0.000	1	109.5470	0.000	1	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CHHO)(NCuC)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	C(CHHO)(NCuC)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	107.8550	2.755	3	107.8550	7.588	3	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CHHO)(NSnC)(COO)(H)	C(CCHN)(OSn)(O)	H(CCCN)	C(CHHO)(NSnC)(COO)(H)	C(CCHN)(OSn)(O)	H(CCCN)	109.4040	0.000	1	109.4040	0.000	1	108.8660	4.747	69	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:O-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(OCoH)(COO)(H)	C(CCHO)(OCo)(O)	H(CCCO)	C(CCHH)(OCoH)(COO)(H)	C(CCHO)(OCo)(O)	H(CCCO)	108.9390	0.000	1	108.9390	0.000	1	108.8150	0.973	10	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:O-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(ONiH)(COO)(H)	C(CCHO)(ONi)(O)	H(CCCO)	C(CCHH)(ONiH)(COO)(H)	C(CCHO)(ONi)(O)	H(CCCO)	108.9800	0.000	1	108.9800	0.000	1	108.8150	0.973	10	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:O-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(OSrH)(COO)(H)	C(CCHO)(OSr)(O)	H(CCCO)	C(CCHH)(OSrH)(COO)(H)	C(CCHO)(OSr)(O)	H(CCCO)	108.9190	0.677	2	108.9190	0.459	2	108.8150	0.973	10	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:O-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHO)(OCoH)(COO)(H)	C(CCHO)(OCo)(O)	H(CCCO)	C(CCHO)(OCoH)(COO)(H)	C(CCHO)(OCo)(O)	H(CCCO)	109.6455	0.197	2	109.6455	0.039	2	108.8150	0.973	10	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:O-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHO)(OMgH)(COO)(H)	C(CCHO)(OMg)(O)	H(CCCO)	C(CCHO)(OMgH)(COO)(H)	C(CCHO)(OMg)(O)	H(CCCO)	108.6525	1.869	2	108.6525	3.493	2	108.8150	0.973	10	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:O-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HH)(OCoH)(COO)(H)	C(CCHO)(OCo)(O)	H(CCCO)	C(CC[5]HH)(OCoH)(COO)(H)	C(CCHO)(OCo)(O)	H(CCCO)	108.7900	0.000	1	108.7900	0.000	1	108.8150	0.973	10	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C-4:O-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HH)(ONiH)(COO)(H)	C(CCHO)(ONi)(O)	H(CCCO)	C(CC[5]HH)(ONiH)(COO)(H)	C(CCHO)(ONi)(O)	H(CCCO)	107.0070	0.000	1	107.0070	0.000	1	108.8150	0.973	10	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[3]-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[3]C[3]2H)(COO)(NCH)(H)	C(CC[3]HN)(OC)(O)	H(CC[3]CN)	C(C[3]C[3]2H)(COO)(NCH)(H)	C(CC[3]HN)(OC)(O)	H(CC[3]CN)	108.7375	0.844	4	108.7375	0.712	4	108.7375	0.712	4	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[3]-4:C[6]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[3]C[3]2O)(C[6]C[6]2)(COO)(H)	C(CC[3]C[6]H)(OC)(O)	H(CC[3]C[6]C)	C(C[3]C[3]2O)(C[6]C[6]2)(COO)(H)	C(CC[3]C[6]H)(OC)(O)	H(CC[3]C[6]C)	106.8740	0.000	1	106.8740	0.000	1	106.8740	0.000	1	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[4]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[4]C[4,6a]C[6a]C[4])(COO)2(H)	C(CC[4]CH)(OC)(O)	H(CC[4]CC)	C(C[4]C[4,6a]C[6a]C[4])(COO)2(H)	C(CC[4]CH)(OC)(O)	H(CC[4]CC)	107.4455	0.028	2	107.4455	0.001	2	107.4455	0.001	2	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[3,5]C[5]H)(COO)2(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[3,5]C[5]H)(COO)2(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	109.0650	0.042	2	109.0650	0.002	2	107.5260	2.201	35	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6]C[5]H)(CCH)(COO)(H)	C(CC[5]CH)(OH)(O)	H(CC[5]CC)	C(C[5]C[5,6]C[5]H)(CCH)(COO)(H)	C(CC[5]CH)(OH)(O)	H(CC[5]CC)	110.1090	0.000	1	110.1090	0.000	1	107.5260	2.201	35	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]2H)(COO)2(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5,6a]2H)(COO)2(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	106.7140	0.017	2	106.7140	0.000	2	107.5260	2.201	35	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[5]C)(COO)2(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5,6a]C[5]C)(COO)2(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	107.2865	0.035	2	107.2865	0.001	2	107.5260	2.201	35	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[5]H)(CCC)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5,6a]C[5]H)(CCC)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	104.4920	0.000	1	104.4920	0.000	1	107.5260	2.201	35	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[5]H)(COO)2(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5,6a]C[5]H)(COO)2(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	106.8948	0.151	4	106.8948	0.023	4	107.5260	2.201	35	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[6a]N[5])(COO)2(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5,6a]C[6a]N[5])(COO)2(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	107.9753	0.076	4	107.9753	0.006	4	107.5260	2.201	35	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]N[5]H)(COO)2(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5,6a]N[5]H)(COO)2(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	108.8030	0.041	2	108.8030	0.002	2	107.5260	2.201	35	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2H)(CN[5]O)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5]2H)(CN[5]O)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	107.3650	0.000	1	107.3650	0.000	1	107.5260	2.201	35	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2H)(COO)2(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5]2H)(COO)2(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	107.3884	2.562	5	107.3884	6.565	5	107.5260	2.201	35	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2H)(COO)2(H)	C(CC[5]CH)(OH)(O)	H(CC[5]CC)	C(C[5]C[5]2H)(COO)2(H)	C(CC[5]CH)(OH)(O)	H(CC[5]CC)	107.4450	0.035	2	107.4450	0.001	2	107.5260	2.201	35	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]N[5]H)(COO)2(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5]N[5]H)(COO)2(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	107.2198	1.948	6	107.2198	3.796	6	107.5260	2.201	35	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]O[5]H)(COO)2(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5]O[5]H)(COO)2(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	108.1050	0.007	2	108.1050	0.000	2	107.5260	2.201	35	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[6a]C[5]N[5])(CC[6a]O)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[6a]C[5]N[5])(CC[6a]O)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	106.8670	0.000	1	106.8670	0.000	1	107.5260	2.201	35	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:C-3:C-3:H-1:	C-4:S-2:O-1:	C-4:	C(C[5]C[5,5,6]C[5]H)(COS)2(H)	C(CC[5]CH)(SC[3x6])(O)	H(CC[5]CC)	C(C[5]C[5,5,6]C[5]H)(COS)2(H)	C(CC[5]CH)(SC[3x6])(O)	H(CC[5]CC)	107.7140	0.028	2	107.7140	0.001	2	108.8536	0.608	7	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:C-3:C-3:H-1:	C-4:S-2:O-1:	C-4:	C(C[5]C[5]2H)(COS)2(H)	C(CC[5]CH)(SC)(O)	H(CC[5]CC)	C(C[5]C[5]2H)(COS)2(H)	C(CC[5]CH)(SC)(O)	H(CC[5]CC)	109.3094	0.059	5	109.3094	0.003	5	108.8536	0.608	7	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,5]C[5]O)(COO)(NCC)(H)	C(CC[5]HN)(OC)(O)	H(CC[5]CN)	C(C[5]C[5,5]C[5]O)(COO)(NCC)(H)	C(CC[5]HN)(OC)(O)	H(CC[5]CN)	108.2840	0.000	1	108.2840	0.000	1	108.1883	0.369	6	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2H)(COO)(NOO)(H)	C(CC[5]HN)(OC)(O)	H(CC[5]CN)	C(C[5]C[5]2H)(COO)(NOO)(H)	C(CC[5]HN)(OC)(O)	H(CC[5]CN)	108.8865	0.064	2	108.8865	0.004	2	108.1883	0.369	6	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]N[5]H)(COO)(NCH)(H)	C(CC[5]HN)(OC)(O)	H(CC[5]CN)	C(C[5]C[5]N[5]H)(COO)(NCH)(H)	C(CC[5]HN)(OC)(O)	H(CC[5]CN)	107.8045	0.197	2	107.8045	0.039	2	108.1883	0.369	6	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]O[5]H)(COO)(NCH)(H)	C(CC[5]HN)(OC)(O)	H(CC[5]CN)	C(C[5]C[5]O[5]H)(COO)(NCH)(H)	C(CC[5]HN)(OC)(O)	H(CC[5]CN)	107.4640	0.000	1	107.4640	0.000	1	108.1883	0.369	6	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(COO)(H)	C(CC[6a]C[5]H)(OH)(O)	H(CC[6a]C[5]C)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(COO)(H)	C(CC[6a]C[5]H)(OH)(O)	H(CC[6a]C[5]C)	106.8120	0.000	1	106.8120	0.000	1	107.2210	0.526	3	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]N[5]O[5]H)(C[6a]C[6a]2)(COO)(H)	C(CC[6a]C[5]H)(OC)(O)	H(CC[6a]C[5]C)	C(C[5]N[5]O[5]H)(C[6a]C[6a]2)(COO)(H)	C(CC[6a]C[5]H)(OC)(O)	H(CC[6a]C[5]C)	106.7930	0.000	1	106.7930	0.000	1	107.2210	0.526	3	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]N[5]S[5]H)(C[6a]C[6a]2)(COO)(H)	C(CC[6a]C[5]H)(OC)(O)	H(CC[6a]C[5]C)	C(C[5]N[5]S[5]H)(C[6a]C[6a]2)(COO)(H)	C(CC[6a]C[5]H)(OC)(O)	H(CC[6a]C[5]C)	108.0580	0.000	1	108.0580	0.000	1	107.2210	0.526	3	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[5a]C[5])(NC[6a]H)(COO)(H)	C(CC[5]HN)(OC)(O)	H(CC[5]CN)	C(C[5]C[5,6a]C[5a]C[5])(NC[6a]H)(COO)(H)	C(CC[5]HN)(OC)(O)	H(CC[5]CN)	108.1650	0.000	1	108.1650	0.000	1	109.0002	0.394	4	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]N[5]H)(NNiC)(COO)(H)	C(CC[5]HN)(ONi)(O)	H(CC[5]CN)	C(C[5]C[5,6a]N[5]H)(NNiC)(COO)(H)	C(CC[5]HN)(ONi)(O)	H(CC[5]CN)	109.2787	0.354	3	109.2787	0.125	3	109.0002	0.394	4	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[5]-4:N[6]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[5]2)(N[6]C[6]2)(COO)(H)	C(CC[5]N[6]H)(OC)(O)	H(CC[5]N[6]C)	C(C[5]C[5,6a]C[5]2)(N[6]C[6]2)(COO)(H)	C(CC[5]N[6]H)(OC)(O)	H(CC[5]N[6]C)	106.1270	0.000	1	106.1270	0.000	1	106.1270	0.000	1	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[6,6]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6,6]C[3x6]C[6,6]C)(CC[6a]O)(COO)(H)	C(CC[6,6]CH)(OC)(O)	H(CC[6,6]CC)	C(C[6,6]C[3x6]C[6,6]C)(CC[6a]O)(COO)(H)	C(CC[6,6]CH)(OC)(O)	H(CC[6,6]CC)	106.2500	0.000	1	106.2500	0.000	1	106.2500	0.000	1	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[5,6]C[6]H)(COO)2(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	C(C[6]C[5,6]C[6]H)(COO)2(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	108.4820	0.023	2	108.4820	0.001	2	107.6721	4.474	33	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[5a,6]C[6]H)(COO)2(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	C(C[6]C[5a,6]C[6]H)(COO)2(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	107.5443	1.222	3	107.5443	1.492	3	107.6721	4.474	33	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6a]C[6]H)(CCH)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	C(C[6]C[6,6a]C[6]H)(CCH)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	108.5090	0.782	2	108.5090	0.612	2	107.6721	4.474	33	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6a]C[6]H)(CCO)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	C(C[6]C[6,6a]C[6]H)(CCO)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	107.2310	0.058	4	107.2310	0.003	4	107.6721	4.474	33	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6a]C[6]H)(COO)2(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	C(C[6]C[6,6a]C[6]H)(COO)2(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	108.7268	0.984	11	108.7268	0.968	11	107.6721	4.474	33	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6a]N[6]H)(COO)2(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	C(C[6]C[6,6a]N[6]H)(COO)2(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	108.5785	0.022	2	108.5785	0.000	2	107.6721	4.474	33	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2H)(CHH)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	C(C[6]C[6]2H)(CHH)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	98.6484	0.000	1	98.6484	0.000	1	107.6721	4.474	33	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2H)(COO)2(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	C(C[6]C[6]2H)(COO)2(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	107.4775	2.062	6	107.4775	4.251	6	107.6721	4.474	33	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2H)(COO)2(H)	C(CC[6]CH)(OH)(O)	H(CC[6]CC)	C(C[6]C[6]2H)(COO)2(H)	C(CC[6]CH)(OH)(O)	H(CC[6]CC)	105.4880	0.011	2	105.4880	0.000	2	107.6721	4.474	33	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2H)(COO)(NCH)(H)	C(CC[6]HN)(OC)(O)	H(CC[6]CN)	C(C[6]C[6]2H)(COO)(NCH)(H)	C(CC[6]HN)(OC)(O)	H(CC[6]CN)	107.2287	0.648	4	107.2287	0.420	4	107.4120	0.483	5	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]O[6]H)(COO)(NCH)(H)	C(CC[6]HN)(OC)(O)	H(CC[6]CN)	C(C[6]C[6]O[6]H)(COO)(NCH)(H)	C(CC[6]HN)(OC)(O)	H(CC[6]CN)	108.1450	0.000	1	108.1450	0.000	1	107.4120	0.483	5	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6a]-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(COO)(H)	C(CC[6a]C[6]H)(OC)(O)	H(CC[6a]C[6]C)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(COO)(H)	C(CC[6a]C[6]H)(OC)(O)	H(CC[6a]C[6]C)	107.2270	0.000	1	107.2270	0.000	1	107.2270	0.000	1	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6a]N[6]H)(NC[6a]H)(COO)(H)	C(CC[6]HN)(OC)(O)	H(CC[6]CN)	C(C[6]C[6,6a]N[6]H)(NC[6a]H)(COO)(H)	C(CC[6]HN)(OC)(O)	H(CC[6]CN)	107.2770	0.000	1	107.2770	0.000	1	106.9315	0.239	2	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2H)(NC[6a]H)(COO)(H)	C(CC[6]HN)(OC)(O)	H(CC[6]CN)	C(C[6]C[6]2H)(NC[6a]H)(COO)(H)	C(CC[6]HN)(OC)(O)	H(CC[6]CN)	106.5860	0.000	1	106.5860	0.000	1	106.9315	0.239	2	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	N-4:C-3:C-3:H-1:	C-4:N-2:O-1:	C-4:	C(NH3)(CNO)2(H)	C(CCHN)(NC)(O)	H(CCCN)	C(NH3)(CNO)2(H)	C(CCHN)(NC)(O)	H(CCCN)	109.8150	1.550	2	109.8150	2.402	2	109.8150	2.402	2	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	P-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(PO3)(CNO)(COO)(H)	C(CCHP)(OC)(O)	H(CCCP)	C(PO3)(CNO)(COO)(H)	C(CCHP)(OC)(O)	H(CCCP)	108.2867	0.367	3	108.2867	0.135	3	108.2867	0.135	3	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:1:	4:	S-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(SC[6a]OO)(CNO)(COO)(H)	C(CCHS)(OC)(O)	H(CCCS)	C(SC[6a]OO)(CNO)(COO)(H)	C(CCHS)(OC)(O)	H(CCCS)	107.4490	0.000	1	107.4490	0.000	1	107.4490	0.000	1	108.0583	2.198	1118	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:2:	4:	C-4:C-3:C-3:H-1:	C-4:O-2:O-2:	C-4:	C(CCHH)(CCC)(COO)(H)	C(CCCH)(OIr)(OC)	H(CC3)	C(CCHH)(CCC)(COO)(H)	C(CCCH)(OIr)(OC)	H(CC3)	107.5850	0.000	1	107.5850	0.000	1	107.5850	0.000	1	108.1481	0.329	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:2:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-2:	C-4:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OPd)2	H(CCCN)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OPd)2	H(CCCN)	108.9050	0.000	1	108.9050	0.000	1	108.2185	0.326	8	108.1481	0.329	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:2:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-2:	C-4:	C(CCHH)(COO)(NHP)(H)	C(CCHN)(ORh)(OC)	H(CCCN)	C(CCHH)(COO)(NHP)(H)	C(CCHN)(ORh)(OC)	H(CCCN)	107.9460	0.000	1	107.9460	0.000	1	108.2185	0.326	8	108.1481	0.329	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:2:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-2:	C-4:	C(CH3)(COO)(NCH)(H)	C(CCHN)(ONi)2	H(CCCN)	C(CH3)(COO)(NCH)(H)	C(CCHN)(ONi)2	H(CCCN)	107.9125	0.556	4	107.9125	0.309	4	108.2185	0.326	8	108.1481	0.329	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:2:2:	4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-2:	C-4:	C(CH3)(COO)(NCH)(H)	C(CCHN)(OPd)2	H(CCCN)	C(CH3)(COO)(NCH)(H)	C(CCHN)(OPd)2	H(CCCN)	108.6235	0.322	2	108.6235	0.104	2	108.2185	0.326	8	108.1481	0.329	9	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC3)(CCH)(CCN)(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CC3)(CCH)(CCN)(H)	C(CCCH)(CCH)(H)	H(CC3)	106.3150	0.000	1	106.3150	0.000	1	108.0794	2.994	28	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCCH)(CCH)(CCO)(H)	C(CCCH)(CCC)(H)	H(CC3)	C(CCCH)(CCH)(CCO)(H)	C(CCCH)(CCC)(H)	H(CC3)	106.9720	0.000	1	106.9720	0.000	1	108.0794	2.994	28	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCCH)(CCH)(CHH)(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CCCH)(CCH)(CHH)(H)	C(CCCH)(CCH)(H)	H(CC3)	103.0990	0.000	1	103.0990	0.000	1	108.0794	2.994	28	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCCH)(CCH)(CNO)(H)	C(CCCH)(CCO)(H)	H(CC3)	C(CCCH)(CCH)(CNO)(H)	C(CCCH)(CCO)(H)	H(CC3)	111.0620	0.000	1	111.0620	0.000	1	108.0794	2.994	28	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCCH)(CCH)2(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CCCH)(CCH)2(H)	C(CCCH)(CCH)(H)	H(CC3)	108.1966	0.772	5	108.1966	0.596	5	108.0794	2.994	28	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCCO)(CCH)(CNO)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CCCO)(CCH)(CNO)(H)	C(CCCH)(CHH)(H)	H(CC3)	107.1070	0.000	1	107.1070	0.000	1	108.0794	2.994	28	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCC)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CCHH)(CCC)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	108.3540	0.000	1	108.3540	0.000	1	108.0794	2.994	28	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)2(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CCHH)(CCH)2(H)	C(CCCH)(CCH)(H)	H(CC3)	107.0723	2.705	3	107.0723	7.315	3	108.0794	2.994	28	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCHN)(CCH)(COO)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CCHN)(CCH)(COO)(H)	C(CCCH)(CHH)(H)	H(CC3)	109.0860	0.000	1	109.0860	0.000	1	108.0794	2.994	28	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5]HO)(CCH)(COO)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CC[5]HO)(CCH)(COO)(H)	C(CCCH)(CHH)(H)	H(CC3)	108.8140	0.000	1	108.8140	0.000	1	108.0794	2.994	28	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6]HN)(CCH)2(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CC[6]HN)(CCH)2(H)	C(CCCH)(CHH)(H)	H(CC3)	107.5715	0.018	2	107.5715	0.000	2	108.0794	2.994	28	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]CO)(CCH)(COO)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CC[6a]CO)(CCH)(COO)(H)	C(CCCH)(CHH)(H)	H(CC3)	108.3600	1.653	3	108.3600	2.731	3	108.0794	2.994	28	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HH)(CCH)(CNO)(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CC[6a]HH)(CCH)(CNO)(H)	C(CCCH)(CCH)(H)	H(CC3)	109.0520	0.000	1	109.0520	0.000	1	108.0794	2.994	28	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HH)(CN[5]O)(CCH)(H)	C(CCCH)(CCF)(H)	H(CC3)	C(CC[6a]HH)(CN[5]O)(CCH)(H)	C(CCCH)(CCF)(H)	H(CC3)	109.9520	0.000	1	109.9520	0.000	1	108.0794	2.994	28	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CH3)(CCH)(CCO)(H)	C(CCCH)(CCC)(H)	H(CC3)	C(CH3)(CCH)(CCO)(H)	C(CCCH)(CCC)(H)	H(CC3)	108.8640	0.000	1	108.8640	0.000	1	108.0794	2.994	28	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CH3)(CCH)(CNO)(H)	C(CCCH)(CCC)(H)	H(CC3)	C(CH3)(CCH)(CNO)(H)	C(CCCH)(CCC)(H)	H(CC3)	111.0340	0.000	1	111.0340	0.000	1	108.0794	2.994	28	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CH3)(CCH)(CNO)(H)	C(CCCH)(CSiC)(H)	H(CC3)	C(CH3)(CCH)(CNO)(H)	C(CCCH)(CSiC)(H)	H(CC3)	107.8000	0.000	1	107.8000	0.000	1	108.0794	2.994	28	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CN[5]CH)(CCH)2(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CN[5]CH)(CCH)2(H)	C(CCCH)(CCH)(H)	H(CC3)	108.1440	0.021	2	108.1440	0.000	2	108.0794	2.994	28	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCCH)(CCH)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CCCH)(CCH)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	105.9970	0.000	1	105.9970	0.000	1	107.9759	2.259	15	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCCH)(CNO)2(H)	C(CCCH)(NNiC)(O)	H(CC3)	C(CCCH)(CNO)2(H)	C(CCCH)(NNiC)(O)	H(CC3)	106.5830	0.113	2	106.5830	0.013	2	107.9759	2.259	15	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCCO)(CCH)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CCCO)(CCH)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	107.0910	0.000	1	107.0910	0.000	1	107.9759	2.259	15	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)2(H)	C(CCCH)(NHH)(O)	H(CC3)	C(CCHH)(CNO)2(H)	C(CCCH)(NHH)(O)	H(CC3)	108.4415	0.108	2	108.4415	0.012	2	107.9759	2.259	15	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[5a]HH)(CCO)(CNO)(H)	C(CCCH)(NCC)(O)	H(CC3)	C(CC[5a]HH)(CCO)(CNO)(H)	C(CCCH)(NCC)(O)	H(CC3)	111.2120	0.000	1	111.2120	0.000	1	107.9759	2.259	15	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6]CH)(CNO)(COO)(H)	C(CCCH)(NHH)(O)	H(CC3)	C(CC[6]CH)(CNO)(COO)(H)	C(CCCH)(NHH)(O)	H(CC3)	108.8790	0.000	1	108.8790	0.000	1	107.9759	2.259	15	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(CCH)(CNO)(H)	C(CCCH)(NCC)(O)	H(CC3)	C(CC[6a]HH)(CCH)(CNO)(H)	C(CCCH)(NCC)(O)	H(CC3)	109.0670	0.000	1	109.0670	0.000	1	107.9759	2.259	15	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(CCO)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CC[6a]HH)(CCO)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	108.8220	0.000	1	108.8220	0.000	1	107.9759	2.259	15	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(CNO)(COO)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CC[6a]HH)(CNO)(COO)(H)	C(CCCH)(NCH)(O)	H(CC3)	108.0170	0.000	1	108.0170	0.000	1	107.9759	2.259	15	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(CNO)2(H)	C(CCCH)(NNiC)(O)	H(CC3)	C(CC[6a]HH)(CNO)2(H)	C(CCCH)(NNiC)(O)	H(CC3)	105.1390	0.000	1	105.1390	0.000	1	107.9759	2.259	15	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HN)(CCO)(CNO)(H)	C(CCCH)(NCC)(O)	H(CC3)	C(CC[6a]HN)(CCO)(CNO)(H)	C(CCCH)(NCC)(O)	H(CC3)	108.9730	0.000	1	108.9730	0.000	1	107.9759	2.259	15	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CCO)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CH3)(CCO)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	108.5560	0.000	1	108.5560	0.000	1	107.9759	2.259	15	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)2(H)	C(CCCH)(NHH)(O)	H(CC3)	C(CH3)(CNO)2(H)	C(CCCH)(NHH)(O)	H(CC3)	107.8370	0.000	1	107.8370	0.000	1	107.9759	2.259	15	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(CBrCH)(CCH)(NHS)(H)	C(CCHN)(CCH)(H)	H(CCCN)	C(CBrCH)(CCH)(NHS)(H)	C(CCHN)(CCH)(H)	H(CCCN)	106.8080	0.000	1	106.8080	0.000	1	107.6844	0.957	37	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCCH)(CCH)(NCC)(H)	C(CCHN)(CCH)(H)	H(CCCN)	C(CCCH)(CCH)(NCC)(H)	C(CCHN)(CCH)(H)	H(CCCN)	106.5797	1.326	3	106.5797	1.759	3	107.6844	0.957	37	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCCH)(CCH)(NCH)(H)	C(CCHN)(CCC)(H)	H(CCCN)	C(CCCH)(CCH)(NCH)(H)	C(CCHN)(CCC)(H)	H(CCCN)	108.8000	0.000	1	108.8000	0.000	1	107.6844	0.957	37	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCCH)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	H(CCCN)	C(CCCH)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	H(CCCN)	106.7947	0.765	4	106.7947	0.584	4	107.6844	0.957	37	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCCH)(CCH)(NCO)(H)	C(CCHN)(CCH)(H)	H(CCCN)	C(CCCH)(CCH)(NCO)(H)	C(CCHN)(CCH)(H)	H(CCCN)	107.4720	0.000	1	107.4720	0.000	1	107.6844	0.957	37	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(NCC)(H)	C(CCHN)(CCH)(H)	H(CCCN)	C(CCHH)(CCH)(NCC)(H)	C(CCHN)(CCH)(H)	H(CCCN)	106.6750	1.237	2	106.6750	1.531	2	107.6844	0.957	37	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	H(CCCN)	C(CCHH)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	H(CCCN)	108.3423	0.462	11	108.3423	0.213	11	107.6844	0.957	37	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(NCO)(H)	C(CCHN)(CHH)(H)	H(CCCN)	C(CCHH)(CCH)(NCO)(H)	C(CCHN)(CHH)(H)	H(CCCN)	109.0900	0.000	1	109.0900	0.000	1	107.6844	0.957	37	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCH)(NHS)(H)	C(CCHN)(CCH)(H)	H(CCCN)	C(CCHH)(CCH)(NHS)(H)	C(CCHN)(CCH)(H)	H(CCCN)	108.5300	0.000	1	108.5300	0.000	1	107.6844	0.957	37	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCHO)(CCH)(NCC)(H)	C(CCHN)(CCH)(H)	H(CCCN)	C(CCHO)(CCH)(NCC)(H)	C(CCHN)(CCH)(H)	H(CCCN)	107.8400	0.000	1	107.8400	0.000	1	107.6844	0.957	37	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HH)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	H(CCCN)	C(CC[6a]HH)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	H(CCCN)	107.7945	0.639	6	107.7945	0.408	6	107.6844	0.957	37	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HO)(CCH)(NCH)(H)	C(CCHN)(CHH)(H)	H(CCCN)	C(CC[6a]HO)(CCH)(NCH)(H)	C(CCHN)(CHH)(H)	H(CCCN)	108.3590	0.000	1	108.3590	0.000	1	107.6844	0.957	37	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HO)(CCH)(NCS)(H)	C(CCHN)(CHH)(H)	H(CCCN)	C(CC[6a]HO)(CCH)(NCS)(H)	C(CCHN)(CHH)(H)	H(CCCN)	105.5580	0.000	1	105.5580	0.000	1	107.6844	0.957	37	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(CH3)(CCH)(NCC)(H)	C(CCHN)(CHN)(H)	H(CCCN)	C(CH3)(CCH)(NCC)(H)	C(CCHN)(CHN)(H)	H(CCCN)	107.6080	0.000	1	107.6080	0.000	1	107.6844	0.957	37	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(CH3)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	H(CCCN)	C(CH3)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	H(CCCN)	107.8330	0.000	1	107.8330	0.000	1	107.6844	0.957	37	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(CHHO)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	H(CCCN)	C(CHHO)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	H(CCCN)	107.6260	0.000	1	107.6260	0.000	1	107.6844	0.957	37	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:C-3:O-1:	C-4:	C(CCHH)(CCO)(NCH)(H)	C(CCHN)(CHN)(O)	H(CCCN)	C(CCHH)(CCO)(NCH)(H)	C(CCHN)(CHN)(O)	H(CCCN)	108.4700	0.000	1	108.4700	0.000	1	107.3615	2.458	2	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:C-3:O-1:	C-4:	C(CC[6a]HH)(CCO)(NCC)(H)	C(CCHN)(CCH)(O)	H(CCCN)	C(CC[6a]HH)(CCO)(NCC)(H)	C(CCHN)(CCH)(O)	H(CCCN)	106.2530	0.000	1	106.2530	0.000	1	107.3615	2.458	2	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:H-1:	C-4:	C(CH3)(CHN)(NCH)(H)	C(CCHN)(NCO)(H)	H(CCCN)	C(CH3)(CHN)(NCH)(H)	C(CCHN)(NCO)(H)	H(CCCN)	108.9010	0.000	1	108.9010	0.000	1	108.9010	0.000	1	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC3)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	H(CCCN)	C(CC3)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	H(CCCN)	106.2930	0.000	1	106.2930	0.000	1	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC3)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CC3)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	106.7640	0.000	1	106.7640	0.000	1	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC3)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	H(CCCN)	C(CC3)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	H(CCCN)	107.7105	0.039	2	107.7105	0.002	2	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CC3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	109.4920	0.000	1	109.4920	0.000	1	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	H(CCCN)	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	H(CCCN)	105.9218	1.779	4	105.9218	3.164	4	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	106.4840	1.823	3	106.4840	3.325	3	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	H(CCCN)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	H(CCCN)	109.6250	1.521	7	109.6250	2.313	7	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	107.9466	1.167	75	107.9466	1.361	75	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCO)(O)	H(CCCN)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCO)(O)	H(CCCN)	108.4755	0.142	2	108.4755	0.020	2	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	H(CCCN)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	H(CCCN)	107.6607	0.529	3	107.6607	0.279	3	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NHN)(O)	H(CCCN)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NHN)(O)	H(CCCN)	109.8290	0.000	1	109.8290	0.000	1	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCCH)(CNO)(NHH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CCCH)(CNO)(NHH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	108.4027	0.436	7	108.4027	0.190	7	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCCH)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CCCH)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	H(CCCN)	108.8726	1.159	5	108.8726	1.343	5	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCCH)(CNO)(NHS)(H)	C(CCHN)(NHN)(O)	H(CCCN)	C(CCCH)(CNO)(NHS)(H)	C(CCHN)(NHN)(O)	H(CCCN)	107.7890	0.000	1	107.7890	0.000	1	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCCO)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CCCO)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	H(CCCN)	108.5990	0.000	1	108.5990	0.000	1	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	H(CCCN)	C(CCHH)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	H(CCCN)	108.4930	0.000	1	108.4930	0.000	1	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CCHH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	107.9712	0.519	6	107.9712	0.270	6	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	H(CCCN)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	H(CCCN)	109.0408	0.431	22	109.0408	0.186	22	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	107.8608	1.088	160	107.8608	1.183	160	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCO)(O)	H(CCCN)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCO)(O)	H(CCCN)	108.7240	0.000	1	108.7240	0.000	1	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	H(CCCN)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	H(CCCN)	109.2177	1.087	6	109.2177	1.181	6	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NHN)(O)	H(CCCN)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NHN)(O)	H(CCCN)	109.7020	0.000	1	109.7020	0.000	1	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CNO)(NHS)(H)	C(CCHN)(NHN)(O)	H(CCCN)	C(CCHH)(CNO)(NHS)(H)	C(CCHN)(NHN)(O)	H(CCCN)	111.1860	0.000	1	111.1860	0.000	1	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHI)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CCHI)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	108.3810	0.000	1	108.3810	0.000	1	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	107.5544	0.686	5	107.5544	0.470	5	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	H(CCCN)	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	H(CCCN)	109.3080	0.000	1	109.3080	0.000	1	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[5,6]HH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	H(CCCN)	C(CC[5,6]HH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	H(CCCN)	107.2260	0.000	1	107.2260	0.000	1	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[5a]HH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	H(CCCN)	C(CC[5a]HH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	H(CCCN)	109.5060	0.000	1	109.5060	0.000	1	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[5a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CC[5a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	108.5574	1.461	8	108.5574	2.135	8	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[5a]HH)(CNO)(NHH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CC[5a]HH)(CNO)(NHH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	105.1800	0.000	1	105.1800	0.000	1	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]2H)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CC[6a]2H)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	108.8860	0.000	1	108.8860	0.000	1	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]CC)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CC[6a]CC)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	106.9000	0.000	1	106.9000	0.000	1	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]CH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CC[6a]CH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	107.2517	0.421	3	107.2517	0.177	3	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]CH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	H(CCCN)	C(CC[6a]CH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	H(CCCN)	109.3380	0.000	1	109.3380	0.000	1	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	H(CCCN)	C(CC[6a]HH)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	H(CCCN)	106.9367	1.927	6	106.9367	3.715	6	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CC[6a]HH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	107.8803	1.086	3	107.8803	1.180	3	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(CNO)(NCC)(H)	C(CCHN)(NHH)(O)	H(CCCN)	C(CC[6a]HH)(CNO)(NCC)(H)	C(CCHN)(NHH)(O)	H(CCCN)	105.4300	0.000	1	105.4300	0.000	1	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	H(CCCN)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	H(CCCN)	108.8726	1.364	8	108.8726	1.859	8	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	107.7899	1.685	121	107.7899	2.840	121	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	H(CCCN)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	H(CCCN)	108.7797	0.229	3	108.7797	0.053	3	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NHN)(O)	H(CCCN)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NHN)(O)	H(CCCN)	109.7375	0.373	2	109.7375	0.139	2	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NHO)(O)	H(CCCN)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NHO)(O)	H(CCCN)	109.0650	0.000	1	109.0650	0.000	1	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(CNO)(NCS)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CC[6a]HH)(CNO)(NCS)(H)	C(CCHN)(NCH)(O)	H(CCCN)	106.5160	0.000	1	106.5160	0.000	1	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(CNO)(NHH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CC[6a]HH)(CNO)(NHH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	108.7640	0.197	6	108.7640	0.039	6	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CC[6a]HH)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	H(CCCN)	109.5057	0.648	3	109.5057	0.420	3	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HO)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CC[6a]HO)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	108.3775	0.105	2	108.3775	0.011	2	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CClCC)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CClCC)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	H(CCCN)	108.7940	0.000	1	108.7940	0.000	1	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	H(CCCN)	C(CH3)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	H(CCCN)	108.1684	1.865	5	108.1684	3.477	5	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CH3)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	H(CCCN)	103.3270	0.000	1	103.3270	0.000	1	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	H(CCCN)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	H(CCCN)	109.8564	2.854	5	109.8564	8.143	5	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	108.0030	1.559	82	108.0030	2.432	82	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	H(CCCN)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	H(CCCN)	108.7533	1.032	9	108.7533	1.064	9	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(NCN)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CH3)(CNO)(NCN)(H)	C(CCHN)(NCH)(O)	H(CCCN)	106.9753	1.296	3	106.9753	1.679	3	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(NCN)(H)	C(CCHN)(NHH)(O)	H(CCCN)	C(CH3)(CNO)(NCN)(H)	C(CCHN)(NHH)(O)	H(CCCN)	107.3663	1.711	3	107.3663	2.927	3	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(NHH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CH3)(CNO)(NHH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	109.1350	0.211	4	109.1350	0.045	4	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CH3)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	H(CCCN)	109.1140	0.032	3	109.1140	0.001	3	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(CNO)(NHS)(H)	C(CCHN)(NHN)(O)	H(CCCN)	C(CH3)(CNO)(NHS)(H)	C(CCHN)(NHN)(O)	H(CCCN)	111.3080	0.000	1	111.3080	0.000	1	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	108.1567	1.155	9	108.1567	1.335	9	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(NCN)(O)	H(CCCN)	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(NCN)(O)	H(CCCN)	109.6610	0.034	2	109.6610	0.001	2	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(NHN)(O)	H(CCCN)	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(NHN)(O)	H(CCCN)	108.6060	0.447	8	108.6060	0.200	8	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CHHS)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CHHS)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	108.1209	1.257	8	108.1209	1.579	8	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CHHS)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	H(CCCN)	C(CHHS)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	H(CCCN)	108.2400	0.000	2	108.2400	0.000	2	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(CHHS)(CNO)(NHH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CHHS)(CNO)(NHH)(H)	C(CCHN)(NCH)(O)	H(CCCN)	108.1820	0.000	1	108.1820	0.000	1	108.0540	1.984	640	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]N[5a]H)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	C(CC[6a]N[5a]H)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]CH)(CHH)(H)	H(CC[6a]CC)	108.3575	0.098	2	108.3575	0.010	2	108.3575	0.010	2	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:N-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HH)(NC[6a]S)(CCH)(H)	C(CCHN)(CCH)(H)	H(CCCN)	C(CC[6a]HH)(NC[6a]S)(CCH)(H)	C(CCHN)(CCH)(H)	H(CCCN)	108.4990	0.000	1	108.4990	0.000	1	108.4990	0.000	1	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:N-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(NNiC)(CNO)(H)	C(CCHN)(NNiC)(O)	H(CCCN)	C(CCHH)(NNiC)(CNO)(H)	C(CCHN)(NNiC)(O)	H(CCCN)	107.2740	0.000	1	107.2740	0.000	1	108.0968	1.368	8	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:N-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[5]HH)(NCuC)(CNO)(H)	C(CCHN)(NHH)(O)	H(CCCN)	C(CC[5]HH)(NCuC)(CNO)(H)	C(CCHN)(NHH)(O)	H(CCCN)	107.4350	0.000	1	107.4350	0.000	1	108.0968	1.368	8	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:N-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[5]HH)(NNiC)(CNO)(H)	C(CCHN)(NHH)(O)	H(CCCN)	C(CC[5]HH)(NNiC)(CNO)(H)	C(CCHN)(NHH)(O)	H(CCCN)	106.9690	0.000	1	106.9690	0.000	1	108.0968	1.368	8	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:N-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(NCuC)(CNO)(H)	C(CCHN)(NCuC)(O)	H(CCCN)	C(CC[6a]HH)(NCuC)(CNO)(H)	C(CCHN)(NCuC)(O)	H(CCCN)	108.5020	0.000	1	108.5020	0.000	1	108.0968	1.368	8	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:N-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(NSnC)(CNO)(H)	C(CCHN)(NSnN)(O)	H(CCCN)	C(CC[6a]HH)(NSnC)(CNO)(H)	C(CCHN)(NSnN)(O)	H(CCCN)	109.7060	1.093	2	109.7060	1.195	2	108.0968	1.368	8	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:N-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HN)(NMoC)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CC[6a]HN)(NMoC)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	107.8560	0.000	1	107.8560	0.000	1	108.0968	1.368	8	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:N-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CHHS)(NTcC)(CNO)(H)	C(CCHN)(NHH)(O)	H(CCCN)	C(CHHS)(NTcC)(CNO)(H)	C(CCHN)(NHH)(O)	H(CCCN)	107.3260	0.000	1	107.3260	0.000	1	108.0968	1.368	8	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:N[5]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[5a]C[6a]H)(N[5]C[5]2)(CNO)(H)	C(CN[5]CH)(NC[6a]H)(O)	H(CN[5]CC)	C(CC[5a]C[6a]H)(N[5]C[5]2)(CNO)(H)	C(CN[5]CH)(NC[6a]H)(O)	H(CN[5]CC)	107.3950	0.000	1	107.3950	0.000	1	106.9105	0.469	2	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C-4:N[5]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]PdH)(N[5]C[5]2)(CNO)(H)	C(CN[5]CH)(NPdC)(O)	H(CN[5]CC)	C(CC[6a]PdH)(N[5]C[5]2)(CNO)(H)	C(CN[5]CH)(NPdC)(O)	H(CN[5]CC)	106.4260	0.000	1	106.4260	0.000	1	106.9105	0.469	2	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[3]-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	C(CC[3]CH)(CCC)(H)	H(CC[3]CC)	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	C(CC[3]CH)(CCC)(H)	H(CC[3]CC)	105.0287	0.154	3	105.0287	0.024	3	105.0287	0.024	3	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[3]-4:N[6]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[3]C[3]N[3]H)(N[6]C[6]2)(CCH)(H)	C(CC[3]N[6]H)(CC[6a]H)(H)	H(CC[3]N[6]C)	C(C[3]C[3]N[3]H)(N[6]C[6]2)(CCH)(H)	C(CC[3]N[6]H)(CC[6a]H)(H)	H(CC[3]N[6]C)	109.1240	0.000	1	109.1240	0.000	1	109.1240	0.000	1	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[4]-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[4]C[4,6,6]C[4]H)(CCH)2(H)	C(CC[4]CH)(CC[3]H)(H)	H(CC[4]CC)	C(C[4]C[4,6,6]C[4]H)(CCH)2(H)	C(CC[4]CH)(CC[3]H)(H)	H(CC[4]CC)	107.4745	0.012	2	107.4745	0.000	2	107.4745	0.000	2	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5,5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(CCH)(H)	C(CC[5,5]C[6a]H)(CHH)(H)	H(CC[5,5]C[6a]C)	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(CCH)(H)	C(CC[5,5]C[6a]H)(CHH)(H)	H(CC[5,5]C[6a]C)	106.2990	0.000	1	106.2990	0.000	1	106.2990	0.000	1	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5,6]-4:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(CCH)(H)	C(CC[5,6]C[6a]H)(CC[6a]H)(H)	H(CC[5,6]C[6a]C)	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(CCH)(H)	C(CC[5,6]C[6a]H)(CC[6a]H)(H)	H(CC[5,6]C[6a]C)	104.3490	0.000	1	104.3490	0.000	1	104.3490	0.000	1	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5,6]-4:C[6a]-3:C-3:H-1:	C-4:C[6a]-3:O-1:	C-4:	C(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(CC[6a]O)(H)	C(CC[5,6]C[6a]H)(C[6a]C[6a]2)(O)	H(CC[5,6]C[6a]C)	C(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(CC[6a]O)(H)	C(CC[5,6]C[6a]H)(C[6a]C[6a]2)(O)	H(CC[5,6]C[6a]C)	106.3230	0.000	1	106.3230	0.000	1	106.3230	0.000	1	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5]-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6]C[5]H)(CCH)(COO)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	C(C[5]C[5,6]C[5]H)(CCH)(COO)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	110.0780	0.000	1	110.0780	0.000	1	108.8810	0.766	4	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5]-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CCH)(H)	C(CC[5]CH)(CHH)(H)	H(CC[5]CC)	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CCH)(H)	C(CC[5]CH)(CHH)(H)	H(CC[5]CC)	108.6990	0.322	2	108.6990	0.104	2	108.8810	0.766	4	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5]-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2C)(CCH)(CNO)(H)	C(CC[5]CH)(CCO)(H)	H(CC[5]CC)	C(C[5]C[5]2C)(CCH)(CNO)(H)	C(CC[5]CH)(CCO)(H)	H(CC[5]CC)	108.0480	0.000	1	108.0480	0.000	1	108.8810	0.766	4	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5]-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[5]C[5]2C)(CCH)(CNO)(H)	C(CC[5]CH)(NC[6]H)(O)	H(CC[5]CC)	C(C[5]C[5]2C)(CCH)(CNO)(H)	C(CC[5]CH)(NC[6]H)(O)	H(CC[5]CC)	108.9110	0.000	1	108.9110	0.000	1	108.9110	0.000	1	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5]-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2C)(CCH)(NCH)(H)	C(CC[5]HN)(CC[6a]H)(H)	H(CC[5]CN)	C(C[5]C[5]2C)(CCH)(NCH)(H)	C(CC[5]HN)(CC[6a]H)(H)	H(CC[5]CN)	105.5040	0.000	2	105.5040	0.000	2	106.9914	4.416	7	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5]-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2Fe)(CCH)(NCC)(H)	C(CC[5]HN)(CC[5]C)(H)	H(CC[5]CN)	C(C[5]C[5]2Fe)(CCH)(NCC)(H)	C(CC[5]HN)(CC[5]C)(H)	H(CC[5]CN)	105.1920	0.100	2	105.1920	0.010	2	106.9914	4.416	7	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5]-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]O[5]H)(CCH)(NHS)(H)	C(CC[5]HN)(CHH)(H)	H(CC[5]CN)	C(C[5]C[5]O[5]H)(CCH)(NHS)(H)	C(CC[5]HN)(CHH)(H)	H(CC[5]CN)	109.1827	0.769	3	109.1827	0.591	3	106.9914	4.416	7	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5]-4:C[5]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]O[5]H)(C[5]C[5]2)(CCH)(H)	C(CC[5]2H)(CC[6a]H)(H)	H(CC[5]2C)	C(C[5]C[5]O[5]H)(C[5]C[5]2)(CCH)(H)	C(CC[5]2H)(CC[6a]H)(H)	H(CC[5]2C)	101.1860	0.000	1	101.1860	0.000	1	101.1860	0.000	1	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5]-4:C[6]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2O)(C[6]C[6]2)(CCH)(H)	C(CC[5]C[6]H)(CHH)(H)	H(CC[5]C[6]C)	C(C[5]C[5]2O)(C[6]C[6]2)(CCH)(H)	C(CC[5]C[6]H)(CHH)(H)	H(CC[5]C[6]C)	106.3060	0.000	1	106.3060	0.000	1	106.3060	0.000	1	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6a]C[5,6]H)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CC[6a]N)(H)	H(CC[6a]C[5]C)	C(C[5]C[5,6a]C[5,6]H)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CC[6a]N)(H)	H(CC[6a]C[5]C)	108.9355	0.332	2	108.9355	0.110	2	106.7263	0.795	22	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CC[6a]H)(H)	H(CC[6a]C[5]C)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CC[6a]H)(H)	H(CC[6a]C[5]C)	106.7120	0.246	2	106.7120	0.061	2	106.7263	0.795	22	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CCH)(H)	H(CC[6a]C[5]C)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CCH)(H)	H(CC[6a]C[5]C)	106.3835	0.357	2	106.3835	0.128	2	106.7263	0.795	22	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CC[6a]H)(H)	H(CC[6a]C[5]C)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CC[6a]H)(H)	H(CC[6a]C[5]C)	107.1280	0.000	1	107.1280	0.000	1	106.7263	0.795	22	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CHH)(H)	H(CC[6a]C[5]C)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CHH)(H)	H(CC[6a]C[5]C)	106.0845	0.517	4	106.0845	0.267	4	106.7263	0.795	22	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CHH)(H)	H(CC[6a]C[5]C)	C(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CHH)(H)	H(CC[6a]C[5]C)	106.9880	0.000	1	106.9880	0.000	1	106.7263	0.795	22	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CC[6a]H)(H)	H(CC[6a]C[5]C)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CC[6a]H)(H)	H(CC[6a]C[5]C)	106.7570	0.214	2	106.7570	0.046	2	106.7263	0.795	22	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CHH)(H)	H(CC[6a]C[5]C)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CHH)(H)	H(CC[6a]C[5]C)	106.3843	1.018	3	106.3843	1.035	3	106.7263	0.795	22	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CHH)(H)	H(CC[6a]C[5]C)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CHH)(H)	H(CC[6a]C[5]C)	106.9810	0.000	1	106.9810	0.000	1	106.7263	0.795	22	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CHH)(H)	H(CC[6a]C[5]C)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CHH)(H)	H(CC[6a]C[5]C)	106.9040	0.000	1	106.9040	0.000	1	106.7263	0.795	22	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CCH)(H)	H(CC[6a]C[5]C)	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CCH)(H)	H(CC[6a]C[5]C)	106.6230	0.095	2	106.6230	0.009	2	106.7263	0.795	22	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CHH)(H)	H(CC[6a]C[5]C)	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CHH)(H)	H(CC[6a]C[5]C)	105.6650	0.000	1	105.6650	0.000	1	106.7263	0.795	22	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C[6a]-3:O-1:	C-4:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CC[6a]O)(H)	C(CC[6a]C[5]H)(C[6a]C[6a]2)(O)	H(CC[6a]C[5]C)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CC[6a]O)(H)	C(CC[6a]C[5]H)(C[6a]C[6a]2)(O)	H(CC[6a]C[5]C)	107.9580	0.000	1	107.9580	0.000	1	107.9580	0.000	1	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CNO)(H)	C(CC[6a]C[5]H)(NHS)(O)	H(CC[6a]C[5]C)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CNO)(H)	C(CC[6a]C[5]H)(NHS)(O)	H(CC[6a]C[5]C)	106.5000	0.000	1	106.5000	0.000	1	106.5000	0.000	1	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6a]C[6]H)(CCH)(COO)(H)	C(CC[6]CH)(CCH)(H)	H(CC[6]CC)	C(C[6]C[6,6a]C[6]H)(CCH)(COO)(H)	C(CC[6]CH)(CCH)(H)	H(CC[6]CC)	107.9920	0.000	1	107.9920	0.000	1	108.6580	0.144	6	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6a]C[6]H)(CCH)(COO)(H)	C(CC[6]CH)(CC[6a]H)(H)	H(CC[6]CC)	C(C[6]C[6,6a]C[6]H)(CCH)(COO)(H)	C(CC[6]CH)(CC[6a]H)(H)	H(CC[6]CC)	109.0260	0.000	1	109.0260	0.000	1	108.6580	0.144	6	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2H)(CCH)2(H)	C(CC[6]CH)(CCH)(H)	H(CC[6]CC)	C(C[6]C[6]2H)(CCH)2(H)	C(CC[6]CH)(CCH)(H)	H(CC[6]CC)	108.7325	0.201	4	108.7325	0.040	4	108.6580	0.144	6	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2C)(CCH)(NCH)(H)	C(CC[6]HN)(CCC)(H)	H(CC[6]CN)	C(C[6]C[6]2C)(CCH)(NCH)(H)	C(CC[6]HN)(CCC)(H)	H(CC[6]CN)	108.1235	0.467	2	108.1235	0.218	2	107.1678	2.296	6	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2C)(CCH)(NCH)(H)	C(CC[6]HN)(CCI)(H)	H(CC[6]CN)	C(C[6]C[6]2C)(CCH)(NCH)(H)	C(CC[6]HN)(CCI)(H)	H(CC[6]CN)	106.9660	1.086	2	106.9660	1.180	2	107.1678	2.296	6	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2H)(CCH)(NSS)(H)	C(CC[6]HN)(CHH)(H)	H(CC[6]CN)	C(C[6]C[6]2H)(CCH)(NSS)(H)	C(CC[6]HN)(CHH)(H)	H(CC[6]CN)	106.4140	2.653	2	106.4140	7.039	2	107.1678	2.296	6	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]2C)(CNO)(NCC)(H)	C(CC[6]HN)(NCH)(O)	H(CC[6]CN)	C(C[6]C[6]2C)(CNO)(NCC)(H)	C(CC[6]HN)(NCH)(O)	H(CC[6]CN)	106.1982	0.451	5	106.1982	0.204	5	106.4188	0.455	6	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]2H)(CNO)(NCC)(H)	C(CC[6]HN)(NC[6]H)(O)	H(CC[6]CN)	C(C[6]C[6]2H)(CNO)(NCC)(H)	C(CC[6]HN)(NC[6]H)(O)	H(CC[6]CN)	107.5220	0.000	1	107.5220	0.000	1	106.4188	0.455	6	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[6]H)(CHH)(H)	H(CC[6a]C[6]C)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[6]H)(CHH)(H)	H(CC[6a]C[6]C)	107.7750	0.000	1	107.7750	0.000	1	107.5155	0.135	2	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[6]H)(CHH)(H)	H(CC[6a]C[6]C)	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[6]H)(CHH)(H)	H(CC[6a]C[6]C)	107.2560	0.000	1	107.2560	0.000	1	107.5155	0.135	2	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6a]-3:C-3:H-1:	C-4:C[6a]-3:O-1:	C-4:	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C(CC[6a]C[6]H)(C[6a]C[6a]2)(O)	H(CC[6a]C[6]C)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C(CC[6a]C[6]H)(C[6a]C[6a]2)(O)	H(CC[6a]C[6]C)	107.3900	0.629	2	107.3900	0.396	2	107.7530	0.376	4	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6a]-3:C-3:H-1:	C-4:C[6a]-3:O-1:	C-4:	C(C[6]C[6,6a]O[6]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C(CC[6a]C[6]H)(C[6a]C[6a]2)(O)	H(CC[6a]C[6]C)	C(C[6]C[6,6a]O[6]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C(CC[6a]C[6]H)(C[6a]C[6a]2)(O)	H(CC[6a]C[6]C)	108.1160	0.454	2	108.1160	0.206	2	107.7530	0.376	4	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6a]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CNO)(H)	C(CC[6a]C[6]H)(NCH)(O)	H(CC[6a]C[6]C)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CNO)(H)	C(CC[6a]C[6]H)(NCH)(O)	H(CC[6a]C[6]C)	108.4440	0.000	1	108.4440	0.000	1	107.4663	2.678	3	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6a]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CNO)(H)	C(CC[6a]C[6]H)(NC[6]S)(O)	H(CC[6a]C[6]C)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CNO)(H)	C(CC[6a]C[6]H)(NC[6]S)(O)	H(CC[6a]C[6]C)	105.5770	0.000	1	105.5770	0.000	1	107.4663	2.678	3	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6a]-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CNO)(H)	C(CC[6a]C[6]H)(NHH)(O)	H(CC[6a]C[6]C)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CNO)(H)	C(CC[6a]C[6]H)(NHH)(O)	H(CC[6a]C[6]C)	108.3780	0.000	1	108.3780	0.000	1	107.4663	2.678	3	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]2C)(NC[6a]C)(CNO)(H)	C(CC[6]HN)(NCH)(O)	H(CC[6]CN)	C(C[6]C[6]2C)(NC[6a]C)(CNO)(H)	C(CC[6]HN)(NCH)(O)	H(CC[6]CN)	104.7010	0.000	1	104.7010	0.000	1	104.7010	0.000	1	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	P[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(P[5]C[6a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]P[5]H)(CC[6a]O)(H)	H(CC[6a]P[5]C)	C(P[5]C[6a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]P[5]H)(CC[6a]O)(H)	H(CC[6a]P[5]C)	105.2675	0.168	2	105.2675	0.028	2	105.2675	0.028	2	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	S-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(SC[6a]OO)(CNO)(COO)(H)	C(CCHS)(NCH)(O)	H(CCCS)	C(SC[6a]OO)(CNO)(COO)(H)	C(CCHS)(NCH)(O)	H(CCCS)	107.4310	0.000	1	107.4310	0.000	1	107.4310	0.000	1	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:1:	4:	Si-4:As-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(SiC3)(AsCC)(CCH)(H)	C(CAsSiH)(CSiH)(H)	H(CAsSiC)	C(SiC3)(AsCC)(CCH)(H)	C(CAsSiH)(CSiH)(H)	H(CAsSiC)	107.0700	1.693	3	107.0700	2.867	3	107.0700	2.867	3	107.9283	2.088	817	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:2:	4:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:C-2:	C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]C[5]H)(CHH)(CN)	H(CC[6a]C[5]C)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]C[5]H)(CHH)(CN)	H(CC[6a]C[5]C)	105.7890	0.000	1	105.7890	0.000	1	105.7890	0.000	1	106.9990	2.928	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:2:	4:	C[6]-4:S-3:C-3:H-1:	C-4:C-3:S-2:	C-4:	C(C[6]C[6]N[6]H)(SCo2)(CCS)(H)	C(CC[6]HS)(CCC)(SCo)	H(CC[6]CS)	C(C[6]C[6]N[6]H)(SCo2)(CCS)(H)	C(CC[6]HS)(CCC)(SCo)	H(CC[6]CS)	108.2090	0.000	1	108.2090	0.000	1	108.2090	0.000	1	106.9990	2.928	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:3:	4:	C-4:C-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(CCHH)(CCC)(COO)(H)	C(CCCH)(CHH)(CHO)	H(CC3)	C(CCHH)(CCC)(COO)(H)	C(CCCH)(CHH)(CHO)	H(CC3)	108.3590	0.000	1	108.3590	0.000	1	108.5540	12.557	5	106.5221	5.461	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:3:	4:	C-4:C-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(CCHH)(CCC)(COO)(H)	C(CCCH)(CIrC)(COO)	H(CC3)	C(CCHH)(CCC)(COO)(H)	C(CCCH)(CIrC)(COO)	H(CC3)	107.6260	0.000	1	107.6260	0.000	1	108.5540	12.557	5	106.5221	5.461	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:3:	4:	C-4:C-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(CCHH)(CIrC)(CCC)(H)	C(CCCH)(CIrC)(COO)	H(CC3)	C(CCHH)(CIrC)(CCC)(H)	C(CCCH)(CIrC)(COO)	H(CC3)	114.6140	0.000	1	114.6140	0.000	1	108.5540	12.557	5	106.5221	5.461	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:3:	4:	C-4:C-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(CC[6a]CH)(CCC)(COO)(H)	C(CCCH)(CCH)(COO)	H(CC3)	C(CC[6a]CH)(CCC)(COO)(H)	C(CCCH)(CCH)(COO)	H(CC3)	106.5420	0.000	1	106.5420	0.000	1	108.5540	12.557	5	106.5221	5.461	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:3:	4:	C-4:C-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(CC[6a]N[5]H)(CCC)(COO)(H)	C(CCCH)(CCH)(COO)	H(CC3)	C(CC[6a]N[5]H)(CCC)(COO)(H)	C(CCCH)(CCH)(COO)	H(CC3)	105.6290	0.000	1	105.6290	0.000	1	108.5540	12.557	5	106.5221	5.461	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:3:	4:	C[5]-4:C-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[5]C[5,6a]C[5]H)(CCC)(COO)(H)	C(CC[5]CH)(CHN)(COO)	H(CC[5]CC)	C(C[5]C[5,6a]C[5]H)(CCC)(COO)(H)	C(CC[5]CH)(CHN)(COO)	H(CC[5]CC)	104.4600	0.000	1	104.4600	0.000	1	104.4600	0.000	1	106.5221	5.461	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:3:	4:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]C[5]H)(CHH)(COO)	H(CC[6a]C[5]C)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]C[5]H)(CHH)(COO)	H(CC[6a]C[5]C)	105.2035	0.366	2	105.2035	0.134	2	105.7947	0.665	9	106.5221	5.461	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:3:	4:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]C[5]H)(CHH)(COO)	H(CC[6a]C[5]C)	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]C[5]H)(CHH)(COO)	H(CC[6a]C[5]C)	105.5913	0.339	3	105.5913	0.115	3	105.7947	0.665	9	106.5221	5.461	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:3:	4:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[5]C[5,6a]O[5]C)(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]C[5]H)(CHH)(COO)	H(CC[6a]C[5]C)	C(C[5]C[5,6a]O[5]C)(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]C[5]H)(CHH)(COO)	H(CC[6a]C[5]C)	106.8200	0.000	1	106.8200	0.000	1	105.7947	0.665	9	106.5221	5.461	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:3:	4:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]C[5]H)(CCO)(CHH)	H(CC[6a]C[5]C)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]C[5]H)(CCO)(CHH)	H(CC[6a]C[5]C)	105.3820	0.000	1	105.3820	0.000	1	105.7947	0.665	9	106.5221	5.461	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:3:	4:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]C[5]H)(CCO)(CHH)	H(CC[6a]C[5]C)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]C[5]H)(CCO)(CHH)	H(CC[6a]C[5]C)	107.4370	0.000	1	107.4370	0.000	1	105.7947	0.665	9	106.5221	5.461	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:3:	4:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]C[5]H)(CHH)(COO)	H(CC[6a]C[5]C)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]C[5]H)(CHH)(COO)	H(CC[6a]C[5]C)	105.3320	0.000	1	105.3320	0.000	1	105.7947	0.665	9	106.5221	5.461	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:3:	4:	C[6]-4:C[6a]-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6]C[6,6a]N[6]C)(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]C[6]H)(CHH)(COO)	H(CC[6a]C[6]C)	C(C[6]C[6,6a]N[6]C)(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]C[6]H)(CHH)(COO)	H(CC[6a]C[6]C)	105.0490	0.000	1	105.0490	0.000	1	105.7470	0.974	2	106.5221	5.461	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:3:	4:	C[6]-4:C[6a]-3:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]C[6]H)(CC[6]H)(COO)	H(CC[6a]C[6]C)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]C[6]H)(CC[6]H)(COO)	H(CC[6a]C[6]C)	106.4450	0.000	1	106.4450	0.000	1	105.7470	0.974	2	106.5221	5.461	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:4:	4:	C-4:C-3:C-3:H-1:	C-4:N-3:C-4:	C-4:	C(CC[6a]HH)(CCN)2(H)	C(CCCH)(NCuC)(CH3)	H(CC3)	C(CC[6a]HH)(CCN)2(H)	C(CCCH)(NCuC)(CH3)	H(CC3)	106.7190	0.154	2	106.7190	0.024	2	106.7190	0.024	2	107.7433	3.666	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:4:	4:	C[5]-4:C-3:N-3:H-1:	C-4:C-3:C-4:	C-4:	C(C[5]C[5]2H)(CCC)(NCH)(H)	C(CC[5]HN)(CC[6a]H)(CH3)	H(CC[5]CN)	C(C[5]C[5]2H)(CCC)(NCH)(H)	C(CC[5]HN)(CC[6a]H)(CH3)	H(CC[5]CN)	108.0230	0.000	1	108.0230	0.000	1	108.0230	0.000	1	107.7433	3.666	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:4:	4:	C[6,6]-4:C-3:C-3:H-1:	C-4:N-3:C-4:	C-4:	C(C[6,6]C[3x6]2O)(CCN)2(H)	C(CC[6,6]CH)(NC[6a]Li)(CH3)	H(CC[6,6]CC)	C(C[6,6]C[3x6]2O)(CCN)2(H)	C(CC[6,6]CH)(NC[6a]Li)(CH3)	H(CC[6,6]CC)	107.3275	0.677	12	107.3275	0.459	12	107.3275	0.459	12	107.7433	3.666	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:3:4:	4:	Si-4:C-3:C-3:H-1:	C-4:C-3:C-4:	C-4:	C(SiC3)(CZrC)(CCC)(H)	C(CSiCH)(CSiZr)(CH3)	H(CSiCC)	C(SiC3)(CZrC)(CCC)(H)	C(CSiCH)(CSiZr)(CH3)	H(CSiCC)	114.5010	0.000	1	114.5010	0.000	1	114.5010	0.000	1	107.7433	3.666	16	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC3)(CCO)2(H)	C(CCCH)(CCCO)(O)	H(CC3)	C(CC3)(CCO)2(H)	C(CCCH)(CCCO)(O)	H(CC3)	105.7950	0.000	2	105.7950	0.000	2	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC3)(CCO)2(H)	C(CCCH)2(O)	H(CC3)	C(CC3)(CCO)2(H)	C(CCCH)2(O)	H(CC3)	105.8340	0.000	2	105.8340	0.000	2	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCCH)(CCH)(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	C(CCCH)(CCH)(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	106.9720	0.000	1	106.9720	0.000	1	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)2(H)	C(CCCH)(CCHH)(O)	H(CC3)	C(CCHH)(CCO)2(H)	C(CCCH)(CCHH)(O)	H(CC3)	107.2060	0.000	1	107.2060	0.000	1	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)2(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CCHH)(CCO)2(H)	C(CCCH)(CH3)(O)	H(CC3)	108.4108	0.038	6	108.4108	0.001	6	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)2(H)	C(CCCH)2(O)	H(CC3)	C(CCHH)(CCO)2(H)	C(CCCH)2(O)	H(CC3)	107.2150	0.000	1	107.2150	0.000	1	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCHN)(CCO)(COO)(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CCHN)(CCO)(COO)(H)	C(CCCH)(CH3)(O)	H(CC3)	108.4493	0.070	3	108.4493	0.005	3	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5a]CH)(CCO)(COO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	C(CC[5a]CH)(CCO)(COO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	106.9120	0.000	1	106.9120	0.000	1	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5a]CH)(CCO)(COO)(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CC[5a]CH)(CCO)(COO)(H)	C(CCCH)(CH3)(O)	H(CC3)	108.9400	0.730	2	108.9400	0.533	2	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5a]C[6a]H)(CCO)2(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CC[5a]C[6a]H)(CCO)2(H)	C(CCCH)(CH3)(O)	H(CC3)	109.2400	0.017	2	109.2400	0.000	2	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5a]HH)(CCO)(CNO)(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CC[5a]HH)(CCO)(CNO)(H)	C(CCCH)(CH3)(O)	H(CC3)	105.5670	0.000	1	105.5670	0.000	1	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]2H)(CC[6a]O)(CCO)(H)	C(CC[3x6]HH)(CCCH)(O)	H(CC3)	C(CC[6a]2H)(CC[6a]O)(CCO)(H)	C(CC[3x6]HH)(CCCH)(O)	H(CC3)	109.8775	0.035	2	109.8775	0.001	2	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]3)(CCO)2(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CC[6a]3)(CCO)2(H)	C(CCCH)(CH3)(O)	H(CC3)	105.4125	0.028	2	105.4125	0.001	2	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]CH)(CCO)(COO)(H)	C(CCCH)(CC3)(O)	H(CC3)	C(CC[6a]CH)(CCO)(COO)(H)	C(CCCH)(CC3)(O)	H(CC3)	108.8870	0.000	1	108.8870	0.000	1	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]CH)(CCO)2(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CC[6a]CH)(CCO)2(H)	C(CCCH)(CH3)(O)	H(CC3)	109.9236	2.548	8	109.9236	6.494	8	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	107.7627	1.212	3	107.7627	1.470	3	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HH)(CCO)(CNO)(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CC[6a]HH)(CCO)(CNO)(H)	C(CCCH)(CH3)(O)	H(CC3)	108.7620	0.000	1	108.7620	0.000	1	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HH)(CCO)2(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CC[6a]HH)(CCO)2(H)	C(CCCH)(CH3)(O)	H(CC3)	108.4975	0.712	6	108.4975	0.507	6	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HN)(CCO)(CNO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	C(CC[6a]HN)(CCO)(CNO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	108.9700	0.000	1	108.9700	0.000	1	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HN)(CCO)2(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CC[6a]HN)(CCO)2(H)	C(CCCH)(CH3)(O)	H(CC3)	109.2610	0.037	2	109.2610	0.001	2	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HN)(CN[5]O)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CC[6a]HN)(CN[5]O)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	108.4380	0.021	2	108.4380	0.000	2	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HO)(CCO)(COO)(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CC[6a]HO)(CCO)(COO)(H)	C(CCCH)(CH3)(O)	H(CC3)	109.1860	0.000	1	109.1860	0.000	1	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	108.9000	0.018	2	108.9000	0.000	2	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CH3)(CCH)(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	C(CH3)(CCH)(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	108.9030	0.000	1	108.9030	0.000	1	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CH3)(CCO)(CNO)(H)	C(CCCH)2(O)	H(CC3)	C(CH3)(CCO)(CNO)(H)	C(CCCH)2(O)	H(CC3)	108.5830	0.000	1	108.5830	0.000	1	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CH3)(CCO)(COO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	C(CH3)(CCO)(COO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	108.1020	0.000	1	108.1020	0.000	1	108.3596	2.563	56	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:	C-4:	C(CHHO)(CCH)(NCC)(H)	C(CCCH)(CCHN)(H)	H(CCCN)	C(CHHO)(CCH)(NCC)(H)	C(CCCH)(CCHN)(H)	H(CCCN)	106.6990	0.000	2	106.6990	0.000	2	106.6990	0.000	2	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:C-3:N-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCO)(NCH)(H)	C(CCHH)(CCHN)(O)	H(CCCN)	C(CCHH)(CCO)(NCH)(H)	C(CCHH)(CCHN)(O)	H(CCCN)	107.9870	0.000	1	107.9870	0.000	1	107.9870	0.000	1	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C-4:S-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(SIr2)(CCO)(H)	C(CCHS)(CH3)(O)	H(CCCS)	C(CCHH)(SIr2)(CCO)(H)	C(CCHS)(CH3)(O)	H(CCCS)	109.7990	0.795	2	109.7990	0.632	2	109.7990	0.632	2	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C[3]-4:C-3:C-3:H-1:	C[5]-4:C-4:O-1:	C-4:	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	H(CC[3]CC)	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	H(CC[3]CC)	104.8510	0.000	1	104.8510	0.000	1	105.0087	0.026	3	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C[3]-4:C-3:C-3:H-1:	C[5]-4:C-4:O-1:	C-4:	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	C(C[5]C[5]2C)(CC[3]CH)(O)	H(CC[3]CC)	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	C(C[5]C[5]2C)(CC[3]CH)(O)	H(CC[3]CC)	105.0875	0.124	2	105.0875	0.015	2	105.0087	0.026	3	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C[4,5]-4:C[6a]-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[4,5]C[4,5]C[4]O[5])(C[6a]C[6a]2)(CCO)(H)	C(CC[4,5]C[6a]H)(CH3)(O)	H(CC[4,5]C[6a]C)	C(C[4,5]C[4,5]C[4]O[5])(C[6a]C[6a]2)(CCO)(H)	C(CC[4,5]C[6a]H)(CH3)(O)	H(CC[4,5]C[6a]C)	107.0840	0.000	1	107.0840	0.000	1	107.0840	0.000	1	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C[5,5]-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[5,5]C[5,5,6]2H)(CCO)2(H)	C(CC[5,5]CH)(CH3)(O)	H(CC[5,5]CC)	C(C[5,5]C[5,5,6]2H)(CCO)2(H)	C(CC[5,5]CH)(CH3)(O)	H(CC[5,5]CC)	106.4460	2.005	2	106.4460	4.021	2	106.4460	4.021	2	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C[5]-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5,6a]C[5]N)(CCO)2(H)	C(CC[5]CH)(CH3)(O)	H(CC[5]CC)	C(C[5]C[5,6a]C[5]N)(CCO)2(H)	C(CC[5]CH)(CH3)(O)	H(CC[5]CC)	107.9395	0.033	2	107.9395	0.001	2	108.1857	0.085	4	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C[5]-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5]O[5]H)(CCO)2(H)	C(CC[5]CH)(CH3)(O)	H(CC[5]CC)	C(C[5]C[5]O[5]H)(CCO)2(H)	C(CC[5]CH)(CH3)(O)	H(CC[5]CC)	108.4320	0.110	2	108.4320	0.012	2	108.1857	0.085	4	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C[6]-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6,6a]C[6]H)(CCO)(COO)(H)	C(CC[6]CH)(CH3)(O)	H(CC[6]CC)	C(C[6]C[6,6a]C[6]H)(CCO)(COO)(H)	C(CC[6]CH)(CH3)(O)	H(CC[6]CC)	107.2313	0.049	4	107.2313	0.002	4	107.2313	0.002	4	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	C[6]-4:C[6a]-3:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCO)(H)	C(CC[6a]C[6]H)(CCHH)(O)	H(CC[6a]C[6]C)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCO)(H)	C(CC[6a]C[6]H)(CCHH)(O)	H(CC[6a]C[6]C)	106.3680	0.000	2	106.3680	0.000	2	106.3680	0.000	2	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:1:	4:	P-4:C-3:N-3:H-1:	C-4:C-4:O-1:	C-4:	C(PO3)(CCO)(NCH)(H)	C(CHNP)(CH3)(O)	H(CCNP)	C(PO3)(CCO)(NCH)(H)	C(CHNP)(CH3)(O)	H(CCNP)	107.0210	0.000	1	107.0210	0.000	1	107.0210	0.000	1	108.0198	2.653	78	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:2:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:N-2:	C-4:	C(CC3)(CCH)(CCN)(H)	C(CCCH)(CCHN)(NC)	H(CC3)	C(CC3)(CCH)(CCN)(H)	C(CCCH)(CCHN)(NC)	H(CC3)	108.8180	0.000	1	108.8180	0.000	1	108.0753	0.414	3	106.8030	6.751	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:2:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:N-2:	C-4:	C(CCHH)(CCN)2(H)	C(CCCH)(CH3)(NC)	H(CC3)	C(CCHH)(CCN)2(H)	C(CCCH)(CH3)(NC)	H(CC3)	107.7040	0.031	2	107.7040	0.001	2	108.0753	0.414	3	106.8030	6.751	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:2:	4:	C-4:C-3:N-3:H-1:	C-4:C-4:N-2:	C-4:	C(CCCH)(CCN)(NCC)(H)	C(CCCH)(CCHN)(NC)	H(CCCN)	C(CCCH)(CCN)(NCC)(H)	C(CCCH)(CCHN)(NC)	H(CCCN)	102.9860	0.000	1	102.9860	0.000	1	102.9860	0.000	1	106.8030	6.751	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:3:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCC)(CCH)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	C(CCHH)(CCC)(CCH)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	108.3450	0.000	1	108.3450	0.000	1	107.8407	1.318	7	107.3140	2.015	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:3:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CC[5a]HH)(CCC)(CCH)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	C(CC[5a]HH)(CCC)(CCH)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	106.3890	0.000	1	106.3890	0.000	1	107.8407	1.318	7	107.3140	2.015	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:3:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CC[5a]HH)(CN[5]O)(CCC)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	C(CC[5a]HH)(CN[5]O)(CCC)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	109.0320	0.197	2	109.0320	0.039	2	107.8407	1.318	7	107.3140	2.015	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:3:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6a]N[5]H)(CCC)(COO)(H)	C(CCCH)(CH3)(CCC)	H(CC3)	C(CC[6a]N[5]H)(CCC)(COO)(H)	C(CCCH)(CH3)(CCC)	H(CC3)	107.4070	1.404	2	107.4070	1.972	2	107.8407	1.318	7	107.3140	2.015	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:3:	4:	C-4:C-3:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CH3)(CCC)(CCH)(H)	C(CCCH)(CCHH)(CCH)	H(CC3)	C(CH3)(CCC)(CCH)(H)	C(CCCH)(CCHH)(CCH)	H(CC3)	107.2730	0.000	1	107.2730	0.000	1	107.8407	1.318	7	107.3140	2.015	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:3:	4:	C-4:O-3:C-3:H-1:	P-4:C-4:C-3:	C-4:	C(CCHH)(OOsH)(CCP)(H)	C(PC[6a]3)(CCHO)(COsH)	H(CCCO)	C(CCHH)(OOsH)(CCP)(H)	C(PC[6a]3)(CCHO)(COsH)	H(CCCO)	107.6580	0.000	1	107.6580	0.000	1	107.6580	0.000	1	107.3140	2.015	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:3:	4:	C[5]-4:C[5]-3:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5]O[5]H)(C[5]C[5]O[5])(CCC)(H)	C(CC[5]2H)(CH3)(CHH)	H(CC[5]2C)	C(C[5]C[5]O[5]H)(C[5]C[5]O[5])(CCC)(H)	C(CC[5]2H)(CH3)(CHH)	H(CC[5]2C)	105.4410	0.000	1	105.4410	0.000	1	105.4410	0.000	1	107.3140	2.015	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:3:1:	4:4:3:	4:	C[5]-4:C[5a]-3:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(C[5]C[5,5]O[5]H)(C[5a]C[5a]O[5a])(CCC)(H)	C(CC[5a]C[5]H)(CH3)(CHH)	H(CC[5a]C[5]C)	C(C[5]C[5,5]O[5]H)(C[5a]C[5a]O[5a])(CCC)(H)	C(CC[5a]C[5]H)(CH3)(CHH)	H(CC[5a]C[5]C)	105.1560	0.000	1	105.1560	0.000	1	105.1560	0.000	1	107.3140	2.015	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:3:4:	4:	C[6]-4:C-3:C-4:H-1:	C[5]-3:C[6a]-3:C-4:	C-4:	C(C[6]C[6,6a]O[6]H)(CC[6a]C[5])(CH3)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6]CH)	H(CC[6]CC)	C(C[6]C[6,6a]O[6]H)(CC[6a]C[5])(CH3)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6]CH)	H(CC[6]CC)	107.6680	0.000	1	107.6680	0.000	1	107.6680	0.000	1	107.6680	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	B-4:C-3:C-4:H-1:	N[6]-3:C-4:H-1:	C-4:	C(BC[6a]2H)(CN[6]H)(CH3)(H)	C(N[6]C[6]2)(CBCH)(H)	H(CBCC)	C(BC[6a]2H)(CN[6]H)(CH3)(H)	C(N[6]C[6]2)(CBCH)(H)	H(CBCC)	111.5110	0.000	1	111.5110	0.000	1	111.5110	0.000	1	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[6a]CH)(CC[5]H)(CH3)(H)	C(C[5]C[5]2)(CCCH)(H)	H(CC3)	C(CC[6a]CH)(CC[5]H)(CH3)(H)	C(C[5]C[5]2)(CCCH)(H)	H(CC3)	107.2110	0.000	1	107.2110	0.000	1	107.5575	0.240	2	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	C[5]-3:C-4:H-1:	C-4:	C(CC[6a]CH)(CC[5]H)(CHOO)(H)	C(C[5]C[5]2)(CCCH)(H)	H(CC3)	C(CC[6a]CH)(CC[5]H)(CHOO)(H)	C(C[5]C[5]2)(CCCH)(H)	H(CC3)	107.9040	0.000	1	107.9040	0.000	1	107.5575	0.240	2	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	C[5]-3:C-4:O-1:	C-4:	C(CC[3]HH)(CC[5]O)(CH3)(H)	C(C[5]C[5]2)(CCCH)(O)	H(CC3)	C(CC[3]HH)(CC[5]O)(CH3)(H)	C(C[5]C[5]2)(CCCH)(O)	H(CC3)	106.6890	0.000	1	106.6890	0.000	1	106.6890	0.000	1	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]2H)(CC[6a]O)(CHHO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]2H)(CC[6a]O)(CHHO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	108.5570	0.000	1	108.5570	0.000	1	109.1016	0.131	16	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]CH)(CC[6a]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]CH)(CC[6a]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	109.3180	0.231	2	109.3180	0.053	2	109.1016	0.131	16	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CC[6a]O)(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]HH)(CC[6a]O)(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	109.2620	0.228	7	109.2620	0.052	7	109.1016	0.131	16	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]HH)(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	108.4980	0.000	1	108.4980	0.000	1	109.1016	0.131	16	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CC[6a]O)(CCHN)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]HH)(CC[6a]O)(CCHN)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	109.6260	0.000	1	109.6260	0.000	1	109.1016	0.131	16	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]HN)(CC[6a]O)(CF3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]HN)(CC[6a]O)(CF3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	108.7400	0.000	1	108.7400	0.000	1	109.1016	0.131	16	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]HN)(CC[6a]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]HN)(CC[6a]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	108.9117	0.271	3	108.9117	0.073	3	109.1016	0.131	16	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[3]HO)(CN[5]O)(CH3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CC[3]HO)(CN[5]O)(CH3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	108.8310	0.000	1	108.8310	0.000	1	109.0609	1.855	30	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6]HH)(CN[5]O)(CH3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CC[6]HH)(CN[5]O)(CH3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	107.9820	0.000	2	107.9820	0.000	2	109.0609	1.855	30	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]2H)(CN[5]O)(CCHH)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CC[6a]2H)(CN[5]O)(CCHH)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	109.8820	0.000	1	109.8820	0.000	1	109.0609	1.855	30	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CN[5]O)(CH3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CC[6a]HH)(CN[5]O)(CH3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	108.7175	0.057	2	108.7175	0.003	2	109.0609	1.855	30	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HN)(CN[5]O)(CCHH)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CC[6a]HN)(CN[5]O)(CCHH)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	108.3603	0.866	4	108.3603	0.749	4	109.0609	1.855	30	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HN)(CN[5]O)(CF3)(H)	C(N[5]C[5,6a]C[5])(CCCH)(O)	H(CC3)	C(CC[6a]HN)(CN[5]O)(CF3)(H)	C(N[5]C[5,6a]C[5])(CCCH)(O)	H(CC3)	109.0340	0.000	2	109.0340	0.000	2	109.0609	1.855	30	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HN)(CN[5]O)(CF3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CC[6a]HN)(CN[5]O)(CF3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	107.5590	0.231	2	107.5590	0.053	2	109.0609	1.855	30	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HN)(CN[5]O)(CH3)(H)	C(N[5]C[5,6a]C[5])(CCCH)(O)	H(CC3)	C(CC[6a]HN)(CN[5]O)(CH3)(H)	C(N[5]C[5,6a]C[5])(CCCH)(O)	H(CC3)	108.6693	0.214	3	108.6693	0.046	3	109.0609	1.855	30	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HN)(CN[5]O)(CH3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CC[6a]HN)(CN[5]O)(CH3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	109.6650	0.245	2	109.6650	0.060	2	109.0609	1.855	30	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HO)(CN[5]O)(CCHH)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CC[6a]HO)(CN[5]O)(CCHH)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	109.7060	0.000	1	109.7060	0.000	1	109.0609	1.855	30	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HO)(CN[5]O)(CF3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CC[6a]HO)(CN[5]O)(CF3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	109.0610	1.583	2	109.0610	2.504	2	109.0609	1.855	30	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HO)(CN[5]O)(CH3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CC[6a]HO)(CN[5]O)(CH3)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	109.1702	0.174	5	109.1702	0.030	5	109.0609	1.855	30	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HO)(CN[5]O)(CHHI)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CC[6a]HO)(CN[5]O)(CHHI)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	110.0040	0.000	1	110.0040	0.000	1	109.0609	1.855	30	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HO)(CN[5]O)(CHHN)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CC[6a]HO)(CN[5]O)(CHHN)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	115.0940	0.000	1	115.0940	0.000	1	109.0609	1.855	30	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CN[5]CH)(CN[5]O)(CCHO)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	C(CN[5]CH)(CN[5]O)(CCHO)(H)	C(N[5]C[5]2)(CCCH)(O)	H(CC3)	108.9740	0.000	1	108.9740	0.000	1	109.0609	1.855	30	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CC[6a]HN)(CN[6]O)(CH3)(H)	C(N[6]C[6,6]C[6])(CCCH)(O)	H(CC3)	C(CC[6a]HN)(CN[6]O)(CH3)(H)	C(N[6]C[6,6]C[6])(CCCH)(O)	H(CC3)	109.2145	0.902	2	109.2145	0.813	2	109.6198	0.763	6	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CC[6a]HN)(CN[6]O)(CH3)(H)	C(N[6]C[6]2)(CCCH)(O)	H(CC3)	C(CC[6a]HN)(CN[6]O)(CH3)(H)	C(N[6]C[6]2)(CCCH)(O)	H(CC3)	109.7153	1.089	3	109.7153	1.187	3	109.6198	0.763	6	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:C-4:H-1:	N[6]-3:C-4:O-1:	C-4:	C(CC[6a]HO)(CN[6]O)(CH3)(H)	C(N[6]C[6]2)(CCCH)(O)	H(CC3)	C(CC[6a]HO)(CN[6]O)(CH3)(H)	C(N[6]C[6]2)(CCCH)(O)	H(CC3)	110.1440	0.000	1	110.1440	0.000	1	109.6198	0.763	6	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C-4:C-3:N-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CN[5]O)(NH3)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	C(CC[6a]HH)(CN[5]O)(NH3)(H)	C(N[5]C[5]2)(CCHN)(O)	H(CCCN)	110.3390	0.000	1	110.3390	0.000	1	110.3390	0.000	1	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C[3]-4:C-3:C-4:H-1:	C[5]-3:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CC[5]H)(CH3)(H)	C(C[5]C[5]O[5])(CC[3]CH)(H)	H(CC[3]CC)	C(C[3]C[3]2H)(CC[5]H)(CH3)(H)	C(C[5]C[5]O[5])(CC[3]CH)(H)	H(CC[3]CC)	109.5400	0.392	2	109.5400	0.153	2	109.5400	0.153	2	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C[5,5]-4:C-3:C-4:H-1:	C[5]-3:C-4:H-1:	C-4:	C(C[5,5]C[5,5]O[5]2)(CC[5]H)(CH3)(H)	C(C[5]C[5]O[5])(CC[5,5]CH)(H)	H(CC[5,5]CC)	C(C[5,5]C[5,5]O[5]2)(CC[5]H)(CH3)(H)	C(C[5]C[5]O[5])(CC[5,5]CH)(H)	H(CC[5,5]CC)	107.3113	0.315	6	107.3113	0.099	6	107.3113	0.099	6	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C[5,6]-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(CH3)(H)	C(C[6a]C[6a]2)(CC[5,6]CH)(O)	H(CC[5,6]CC)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(CH3)(H)	C(C[6a]C[6a]2)(CC[5,6]CH)(O)	H(CC[5,6]CC)	107.6690	0.000	1	107.6690	0.000	1	107.6690	0.000	1	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C[5]-4:C-3:C-4:H-1:	C[5]-3:C-4:H-1:	C-4:	C(C[5]C[5]2H)(CC[5]H)(CH3)(H)	C(C[5]C[5]O[5])(CC[5]CH)(H)	H(CC[5]CC)	C(C[5]C[5]2H)(CC[5]H)(CH3)(H)	C(C[5]C[5]O[5])(CC[5]CH)(H)	H(CC[5]CC)	113.4510	0.000	1	113.4510	0.000	1	113.4510	0.000	1	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C[5]-4:C-3:C-4:H-1:	C[6]-3:C-4:O-1:	C-4:	C(C[5]C[5,6]C[5]H)(CC[6]O)(CH3)(H)	C(C[6]C[6]2)(CC[5]CH)(O)	H(CC[5]CC)	C(C[5]C[5,6]C[5]H)(CC[6]O)(CH3)(H)	C(C[6]C[6]2)(CC[5]CH)(O)	H(CC[5]CC)	109.6200	0.000	1	109.6200	0.000	1	109.6200	0.000	1	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C[5]-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	H(CC[5]CC)	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	H(CC[5]CC)	107.0110	0.000	1	107.0110	0.000	1	107.8478	0.488	5	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C[5]-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CH3)(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	H(CC[5]CC)	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CH3)(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	H(CC[5]CC)	107.4530	0.000	1	107.4530	0.000	1	107.8478	0.488	5	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C[5]-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5]N[5]H)(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	H(CC[5]CC)	C(C[5]C[5]N[5]H)(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	H(CC[5]CC)	108.4290	0.645	2	108.4290	0.416	2	107.8478	0.488	5	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C[5]-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5]N[5]H)(CC[6a]O)(CH3)(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	H(CC[5]CC)	C(C[5]C[5]N[5]H)(CC[6a]O)(CH3)(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	H(CC[5]CC)	107.9170	0.000	1	107.9170	0.000	1	107.8478	0.488	5	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C[5]-4:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[5]C[5]N[5]H)(CN[5]O)(CH3)(H)	C(N[5]C[5]2)(CC[5]CH)(O)	H(CC[5]CC)	C(C[5]C[5]N[5]H)(CN[5]O)(CH3)(H)	C(N[5]C[5]2)(CC[5]CH)(O)	H(CC[5]CC)	105.3820	0.000	1	105.3820	0.000	1	105.3820	0.000	1	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C[5]-4:C-3:C-4:H-1:	N[6]-3:C-4:H-1:	C-4:	C(C[5]B[5]O[5]H)(CN[6]H)(CH3)(H)	C(N[6]C[6]2)(CC[5]CH)(H)	H(CC[5]CC)	C(C[5]B[5]O[5]H)(CN[6]H)(CH3)(H)	C(N[6]C[6]2)(CC[5]CH)(H)	H(CC[5]CC)	110.2460	0.000	1	110.2460	0.000	1	110.2460	0.000	1	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C[6]-4:C-3:C-4:H-1:	C[5a]-3:C-4:O-1:	C-4:	C(C[6]C[6]2H)(CC[5a]O)(CHHN)(H)	C(C[5a]N[5a]S[5a])(CC[6]CH)(O)	H(CC[6]CC)	C(C[6]C[6]2H)(CC[5a]O)(CHHN)(H)	C(C[5a]N[5a]S[5a])(CC[6]CH)(O)	H(CC[6]CC)	109.6430	0.000	1	109.6430	0.000	1	109.6430	0.000	1	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C[6]-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]C[6]2H)(CC[6a]O)(CH3)(H)	C(C[6a]C[6a]2)(CC[6]CH)(O)	H(CC[6]CC)	C(C[6]C[6]2H)(CC[6a]O)(CH3)(H)	C(C[6a]C[6a]2)(CC[6]CH)(O)	H(CC[6]CC)	106.4450	0.000	1	106.4450	0.000	1	107.8363	2.575	3	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C[6]-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]C[6]2H)(CC[6a]O)(CHHN)(H)	C(C[6a]C[6a]2)(CC[6]CH)(O)	H(CC[6]CC)	C(C[6]C[6]2H)(CC[6a]O)(CHHN)(H)	C(C[6a]C[6a]2)(CC[6]CH)(O)	H(CC[6]CC)	109.5920	0.000	1	109.5920	0.000	1	107.8363	2.575	3	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C[6]-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6]C[6]O[6]H)(CC[6a]O)(CH3)(H)	C(C[6a]C[6,6a]C[6a])(CC[6]CH)(O)	H(CC[6]CC)	C(C[6]C[6]O[6]H)(CC[6a]O)(CH3)(H)	C(C[6a]C[6,6a]C[6a])(CC[6]CH)(O)	H(CC[6]CC)	107.4720	0.000	1	107.4720	0.000	1	107.8363	2.575	3	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C[6]-4:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[6]C[6]2H)(CN[5]O)(CCHH)(H)	C(N[5]C[5]2)(CC[6]CH)(O)	H(CC[6]CC)	C(C[6]C[6]2H)(CN[5]O)(CCHH)(H)	C(N[5]C[5]2)(CC[6]CH)(O)	H(CC[6]CC)	108.2100	0.000	1	108.2100	0.000	1	108.8185	0.741	2	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	C[6]-4:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C-4:	C(C[6]C[6]O[6]H)(CN[5]O)(CH3)(H)	C(N[5]C[5]2)(CC[6]CH)(O)	H(CC[6]CC)	C(C[6]C[6]O[6]H)(CN[5]O)(CH3)(H)	C(N[5]C[5]2)(CC[6]CH)(O)	H(CC[6]CC)	109.4270	0.000	1	109.4270	0.000	1	108.8185	0.741	2	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	N[5]-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(N[5]C[5]2H)(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CN[5]CH)(O)	H(CN[5]CC)	C(N[5]C[5]2H)(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CN[5]CH)(O)	H(CN[5]CC)	109.4725	1.063	2	109.4725	1.130	2	109.4725	1.130	2	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	N[6]-4:C-3:C-4:H-1:	N[6]-3:C-4:O-1:	C-4:	C(N[6]C[6]2C)(CN[6]O)(CH3)(H)	C(N[6]C[6,6a]C[6])(CN[6]CH)(O)	H(CN[6]CC)	C(N[6]C[6]2C)(CN[6]O)(CH3)(H)	C(N[6]C[6,6a]C[6])(CN[6]CH)(O)	H(CN[6]CC)	107.8480	0.000	1	107.8480	0.000	1	107.8480	0.000	1	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	P-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(PC[6a]2O)(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCHP)(O)	H(CCCP)	C(PC[6a]2O)(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCHP)(O)	H(CCCP)	107.3520	0.000	1	107.3520	0.000	1	107.3520	0.000	1	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	S-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(SC[6a]OO)(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCHS)(O)	H(CCCS)	C(SC[6a]OO)(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCHS)(O)	H(CCCS)	107.7587	0.640	3	107.7587	0.410	3	108.2345	1.179	4	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:1:	4:	S-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(SC[6a]OO)(CC[6a]O)(CHHS)(H)	C(C[6a]C[6a]2)(CCHS)(O)	H(CCCS)	C(SC[6a]OO)(CC[6a]O)(CHHS)(H)	C(C[6a]C[6a]2)(CCHS)(O)	H(CCCS)	109.6620	0.000	1	109.6620	0.000	1	108.2345	1.179	4	108.8231	1.849	89	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:3:	4:	B-4:C-3:C-4:H-1:	C[6a]-3:C-4:N-3:	C-4:	C(BC[6a]3)(CC[6a]N)(CH3)(H)	C(C[6a]C[6a]2)(CBCH)(NCH)	H(CBCC)	C(BC[6a]3)(CC[6a]N)(CH3)(H)	C(C[6a]C[6a]2)(CBCH)(NCH)	H(CBCC)	106.9250	0.000	1	106.9250	0.000	1	106.9250	0.000	1	108.0223	3.817	3	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:3:	4:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]HN)(CC[6a]C)(CCHH)(H)	C(C[6a]C[6a]2)(CCCH)(CHH)	H(CC3)	C(CC[6a]HN)(CC[6a]C)(CCHH)(H)	C(C[6a]C[6a]2)(CCCH)(CHH)	H(CC3)	106.8640	0.000	1	106.8640	0.000	1	108.5710	5.828	2	108.0223	3.817	3	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:3:	4:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:C-3:	C-4:	C(CC[6a]HO)(CC[6a]C)(CHHS)(H)	C(C[6a]C[6a]2)(CCCH)(CHH)	H(CC3)	C(CC[6a]HO)(CC[6a]C)(CHHS)(H)	C(C[6a]C[6a]2)(CCCH)(CHH)	H(CC3)	110.2780	0.000	1	110.2780	0.000	1	108.5710	5.828	2	108.0223	3.817	3	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	3:4:4:	4:	C-4:C-3:C-4:H-1:	C[5]-3:C-4:C-4:	C-4:	C(CC[6a]CH)(CC[5]C)(CCHH)(H)	C(C[5]C[5,6a]C[5])(CCCH)(CH3)	H(CC3)	C(CC[6a]CH)(CC[5]C)(CCHH)(H)	C(C[5]C[5,6a]C[5])(CCCH)(CH3)	H(CC3)	108.6370	0.000	1	108.6370	0.000	1	108.6370	0.000	1	108.6370	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	4:4:1:	4:	C-4:C-3:C-4:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[5a]CH)(CC[5]O)(CCHH)(H)	C(C[5]C[5]2H)(CCCH)(O)	H(CC3)	C(CC[5a]CH)(CC[5]O)(CCHH)(H)	C(C[5]C[5]2H)(CCCH)(O)	H(CC3)	105.7550	0.055	2	105.7550	0.003	2	106.4373	1.398	3	106.0412	1.560	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	4:4:1:	4:	C-4:C-3:C-4:H-1:	C[5]-4:C-4:O-1:	C-4:	C(CC[6]HO)(CC[5]O)(CH3)(H)	C(C[5]C[5]2O)(CCCH)(O)	H(CC3)	C(CC[6]HO)(CC[5]O)(CH3)(H)	C(C[5]C[5]2O)(CCCH)(O)	H(CC3)	107.8020	0.000	1	107.8020	0.000	1	106.4373	1.398	3	106.0412	1.560	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	4:4:1:	4:	C[3]-4:C-3:C-4:H-1:	C[5]-4:C-4:O-1:	C-4:	C(C[3]C[3]2H)(CC[5]O)(CCHO)(H)	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	H(CC[3]CC)	C(C[3]C[3]2H)(CC[5]O)(CCHO)(H)	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	H(CC[3]CC)	104.8530	0.000	1	104.8530	0.000	1	104.8530	0.000	1	106.0412	1.560	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	4:4:3:	4:	C-4:C-3:C-4:H-1:	C-4:Si-4:C-3:	C-4:	C(CC[6a]HO)(CSiC)(CH3)(H)	C(CCCH)(SiC3)(CHH)	H(CC3)	C(CC[6a]HO)(CSiC)(CH3)(H)	C(CCCH)(SiC3)(CHH)	H(CC3)	109.4630	0.000	1	109.4630	0.000	1	109.4630	0.000	1	107.5798	1.984	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	4:4:3:	4:	C-4:C-3:C-4:H-1:	Si-4:C-4:C-3:	C-4:	C(CCCN)(CSiC)(CH3)(H)	C(SiC[6a]CC)(CCCH)(CHH)	H(CC3)	C(CCCN)(CSiC)(CH3)(H)	C(SiC[6a]CC)(CCCH)(CHH)	H(CC3)	106.1770	0.000	1	106.1770	0.000	1	107.4190	1.175	3	107.5798	1.984	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	4:4:3:	4:	C-4:C-3:C-4:H-1:	Si-4:C-4:C-3:	C-4:	C(CCHO)(CSiC)(CH3)(H)	C(SiC[6a]CC)(CCCH)(CHH)	H(CC3)	C(CCHO)(CSiC)(CH3)(H)	C(SiC[6a]CC)(CCCH)(CHH)	H(CC3)	108.0400	0.192	2	108.0400	0.037	2	107.4190	1.175	3	107.5798	1.984	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:3:4:1:	4:4:3:	4:	C[5]-4:C-3:C-4:H-1:	Si-4:C-4:C-3:	C-4:	C(C[5]C[5]N[5]C)(CSiC)(CH3)(H)	C(SiC[6a]CC)(CC[5]CH)(CHH)	H(CC[5]CC)	C(C[5]C[5]N[5]C)(CSiC)(CH3)(H)	C(SiC[6a]CC)(CC[5]CH)(CHH)	H(CC[5]CC)	106.1790	0.000	1	106.1790	0.000	1	106.1790	0.000	1	107.5798	1.984	5	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:1:	4:	C-4:B-4:C-3:H-1:	O-2:C-4:O-1:	C-4:	C(CC[6a]HH)(BC[5]HH)(COO)(H)	C(OC[6])(CBCH)(O)	H(CBCC)	C(CC[6a]HH)(BC[5]HH)(COO)(H)	C(OC[6])(CBCH)(O)	H(CBCC)	109.3145	0.156	2	109.3145	0.024	2	109.3145	0.024	2	108.1898	5.501	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:1:	4:	C-4:C-4:C-3:H-1:	N-2:C-4:H-1:	C-4:	C(CCCH)2(CHN)(H)	C(NN[5])(CCCH)(H)	H(CC3)	C(CCCH)2(CHN)(H)	C(NN[5])(CCCH)(H)	H(CC3)	103.9510	0.000	1	103.9510	0.000	1	106.4825	12.817	2	108.1898	5.501	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:1:	4:	C-4:C-4:C-3:H-1:	N-2:C-4:H-1:	C-4:	C(CCHH)2(CHN)(H)	C(NC[5])(CCCH)(H)	H(CC3)	C(CCHH)2(CHN)(H)	C(NC[5])(CCCH)(H)	H(CC3)	109.0140	0.000	1	109.0140	0.000	1	106.4825	12.817	2	108.1898	5.501	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:1:	4:	C-4:C-4:C-3:H-1:	N-2:C-4:O-1:	C-4:	C(CC[6a]2H)(CCHO)(CNO)(H)	C(NC[6a])(CCCH)(O)	H(CC3)	C(CC[6a]2H)(CCHO)(CNO)(H)	C(NC[6a])(CCCH)(O)	H(CC3)	108.0650	0.134	2	108.0650	0.018	2	108.2330	0.094	3	108.1898	5.501	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:1:	4:	C-4:C-4:C-3:H-1:	N-2:C-4:O-1:	C-4:	C(CC[6a]2H)(CC[6a]HO)(CNO)(H)	C(NC[6a])(CCCH)(O)	H(CC3)	C(CC[6a]2H)(CC[6a]HO)(CNO)(H)	C(NC[6a])(CCCH)(O)	H(CC3)	108.5690	0.000	1	108.5690	0.000	1	108.2330	0.094	3	108.1898	5.501	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:1:	4:	C-4:C-4:C-3:H-1:	O-2:C-4:O-1:	C-4:	C(CCHH)(CH3)(COO)(H)	C(OC[3,6])(CCCH)(O)	H(CC3)	C(CCHH)(CH3)(COO)(H)	C(OC[3,6])(CCCH)(O)	H(CC3)	108.0300	0.000	1	108.0300	0.000	1	108.0585	6.795	33	108.1898	5.501	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:1:	4:	C-4:C-4:C-3:H-1:	O-2:C-4:O-1:	C-4:	C(CCHH)(CH3)(COO)(H)	C(OC[5])(CCCH)(O)	H(CC3)	C(CCHH)(CH3)(COO)(H)	C(OC[5])(CCCH)(O)	H(CC3)	108.9290	0.000	1	108.9290	0.000	1	108.0585	6.795	33	108.1898	5.501	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:1:	4:	C-4:C-4:C-3:H-1:	O-2:C-4:O-1:	C-4:	C(CCHH)(CH3)(COO)(H)	C(OC[6,6])(CCCH)(O)	H(CC3)	C(CCHH)(CH3)(COO)(H)	C(OC[6,6])(CCCH)(O)	H(CC3)	106.6180	0.000	1	106.6180	0.000	1	108.0585	6.795	33	108.1898	5.501	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:1:	4:	C-4:C-4:C-3:H-1:	O-2:C-4:O-1:	C-4:	C(CCHH)(CH3)(COO)(H)	C(OC[6])(CCCH)(O)	H(CC3)	C(CCHH)(CH3)(COO)(H)	C(OC[6])(CCCH)(O)	H(CC3)	108.6426	0.825	7	108.6426	0.681	7	108.0585	6.795	33	108.1898	5.501	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:1:	4:	C-4:C-4:C-3:H-1:	O-2:C-4:O-1:	C-4:	C(CCHH)2(COO)(H)	C(ON[5])(CCCH)(O)	H(CC3)	C(CCHH)2(COO)(H)	C(ON[5])(CCCH)(O)	H(CC3)	95.5022	0.000	1	95.5022	0.000	1	108.0585	6.795	33	108.1898	5.501	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:1:	4:	C-4:C-4:C-3:H-1:	O-2:C-4:O-1:	C-4:	C(CC[3x6]HH)(CH3)(COO)(H)	C(OC[6])(CCCH)(O)	H(CC3)	C(CC[3x6]HH)(CH3)(COO)(H)	C(OC[6])(CCCH)(O)	H(CC3)	107.9080	0.000	1	107.9080	0.000	1	108.0585	6.795	33	108.1898	5.501	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:1:	4:	C-4:C-4:C-3:H-1:	O-2:C-4:O-1:	C-4:	C(CC[5,6,6]HH)(CH3)(COO)(H)	C(OC[5])(CCCH)(O)	H(CC3)	C(CC[5,6,6]HH)(CH3)(COO)(H)	C(OC[5])(CCCH)(O)	H(CC3)	107.8920	0.000	1	107.8920	0.000	1	108.0585	6.795	33	108.1898	5.501	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:1:	4:	C-4:C-4:C-3:H-1:	O-2:C-4:O-1:	C-4:	C(CC[5a]HH)(CCHH)(COO)(H)	C(OC[6a])(CCCH)(O)	H(CC3)	C(CC[5a]HH)(CCHH)(COO)(H)	C(OC[6a])(CCCH)(O)	H(CC3)	109.7578	0.613	4	109.7578	0.375	4	108.0585	6.795	33	108.1898	5.501	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:1:	4:	C-4:C-4:C-3:H-1:	O-2:C-4:O-1:	C-4:	C(CH3)2(COO)(H)	C(OC[3,6])(CCCH)(O)	H(CC3)	C(CH3)2(COO)(H)	C(OC[3,6])(CCCH)(O)	H(CC3)	107.8810	0.000	1	107.8810	0.000	1	108.0585	6.795	33	108.1898	5.501	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:1:	4:	C-4:C-4:C-3:H-1:	O-2:C-4:O-1:	C-4:	C(CH3)2(COO)(H)	C(OC[3])(CCCH)(O)	H(CC3)	C(CH3)2(COO)(H)	C(OC[3])(CCCH)(O)	H(CC3)	107.8215	0.398	2	107.8215	0.158	2	108.0585	6.795	33	108.1898	5.501	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:1:	4:	C-4:C-4:C-3:H-1:	O-2:C-4:O-1:	C-4:	C(CH3)2(COO)(H)	C(OC[5,5,6,6])(CCCH)(O)	H(CC3)	C(CH3)2(COO)(H)	C(OC[5,5,6,6])(CCCH)(O)	H(CC3)	107.9510	0.725	2	107.9510	0.526	2	108.0585	6.795	33	108.1898	5.501	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:1:	4:	C-4:C-4:C-3:H-1:	O-2:C-4:O-1:	C-4:	C(CH3)2(COO)(H)	C(OC[5,6])(CCCH)(O)	H(CC3)	C(CH3)2(COO)(H)	C(OC[5,6])(CCCH)(O)	H(CC3)	108.1215	0.595	2	108.1215	0.354	2	108.0585	6.795	33	108.1898	5.501	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:1:	4:	C-4:C-4:C-3:H-1:	O-2:C-4:O-1:	C-4:	C(CH3)2(COO)(H)	C(OC[5])(CCCH)(O)	H(CC3)	C(CH3)2(COO)(H)	C(OC[5])(CCCH)(O)	H(CC3)	108.3735	0.394	2	108.3735	0.155	2	108.0585	6.795	33	108.1898	5.501	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:1:	4:	C-4:C-4:C-3:H-1:	O-2:C-4:O-1:	C-4:	C(CH3)2(COO)(H)	C(OC[6,6])(CCCH)(O)	H(CC3)	C(CH3)2(COO)(H)	C(OC[6,6])(CCCH)(O)	H(CC3)	108.7100	0.000	1	108.7100	0.000	1	108.0585	6.795	33	108.1898	5.501	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:1:	4:	C-4:C-4:C-3:H-1:	O-2:C-4:O-1:	C-4:	C(CH3)2(COO)(H)	C(OC[6])(CCCH)(O)	H(CC3)	C(CH3)2(COO)(H)	C(OC[6])(CCCH)(O)	H(CC3)	108.7734	2.777	5	108.7734	7.711	5	108.0585	6.795	33	108.1898	5.501	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:1:	4:	C-4:C-4:C-3:H-1:	O-2:C-4:O-1:	C-4:	C(CHHS)2(COO)(H)	C(OC[6a])(CCCH)(O)	H(CC3)	C(CHHS)2(COO)(H)	C(OC[6a])(CCCH)(O)	H(CC3)	106.5290	0.000	1	106.5290	0.000	1	108.0585	6.795	33	108.1898	5.501	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:1:	4:	C-4:C-4:C-3:H-1:	S-2:C-4:O-1:	C-4:	C(CC[6a]CH)(CH3)(COS)(H)	C(SC[6a])(CCCH)(O)	H(CC3)	C(CC[6a]CH)(CH3)(COS)(H)	C(SC[6a])(CCCH)(O)	H(CC3)	109.4720	0.403	2	109.4720	0.162	2	109.1553	0.382	3	108.1898	5.501	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:1:	4:	C-4:C-4:C-3:H-1:	S-2:C-4:O-1:	C-4:	C(CH3)2(COS)(H)	C(SC[6a])(CCCH)(O)	H(CC3)	C(CH3)2(COS)(H)	C(SC[6a])(CCCH)(O)	H(CC3)	108.5220	0.000	1	108.5220	0.000	1	109.1553	0.382	3	108.1898	5.501	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:1:	4:	C-4:C-4:C-3:H-1:	S-2:C-4:S-1:	C-4:	C(CCHH)(CH3)(CSS)(H)	C(SC[4])(CCCH)(S)	H(CC3)	C(CCHH)(CH3)(CSS)(H)	C(SC[4])(CCCH)(S)	H(CC3)	107.7310	0.000	1	107.7310	0.000	1	107.7310	0.000	1	108.1898	5.501	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:1:	4:	N-4:C-4:C-3:H-1:	O-2:C-4:O-1:	C-4:	C(NPtCH)(CH3)(COO)(H)	C(OC[5])(CCHN)(O)	H(CCCN)	C(NPtCH)(CH3)(COO)(H)	C(OC[5])(CCHN)(O)	H(CCCN)	109.6555	0.272	2	109.6555	0.074	2	109.6555	0.074	2	108.1898	5.501	46	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:2:	4:	C-4:C-4:C-3:H-1:	O-2:C-4:N-2:	C-4:	C(CH3)2(CNO)(H)	C(ON[6])(CCCH)(NC)	H(CC3)	C(CH3)2(CNO)(H)	C(ON[6])(CCCH)(NC)	H(CC3)	108.5580	0.000	1	108.5580	0.000	1	108.5580	0.000	1	108.5580	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:3:	4:	C-4:C-4:C-3:H-1:	I-2:C-4:C-3:	C-4:	C(CH3)2(CCI)(H)	C(IC[6a])(CCCH)(CCO)	H(CC3)	C(CH3)2(CCI)(H)	C(IC[6a])(CCCH)(CCO)	H(CC3)	107.4420	0.000	1	107.4420	0.000	1	107.4420	0.000	1	107.9920	0.605	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:3:	4:	P-4:C-4:C-3:H-1:	O-2:C-4:C-3:	C-4:	C(PC[6a]2O)(CH3)(CCO)(H)	C(OC[6a])(CCHP)(CHH)	H(CCCP)	C(PC[6a]2O)(CH3)(CCO)(H)	C(OC[6a])(CCHP)(CHH)	H(CCCP)	108.5420	0.000	1	108.5420	0.000	1	108.5420	0.000	1	107.9920	0.605	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:4:	4:	C-4:C-4:C-3:H-1:	N-2:C-4:C-4:	C-4:	C(CCCH)(CH3)(CCN)(H)	C(NN[5])(CCCH)2	H(CC3)	C(CCCH)(CH3)(CCN)(H)	C(NN[5])(CCCH)2	H(CC3)	103.7260	0.000	1	103.7260	0.000	1	106.7410	3.134	5	107.4821	3.693	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:4:	4:	C-4:C-4:C-3:H-1:	N-2:C-4:C-4:	C-4:	C(CC[6a]HH)(CCHH)(CCN)(H)	C(NN[5])(CCCH)(CH3)	H(CC3)	C(CC[6a]HH)(CCHH)(CCN)(H)	C(NN[5])(CCCH)(CH3)	H(CC3)	107.3820	0.000	1	107.3820	0.000	1	106.7410	3.134	5	107.4821	3.693	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:4:	4:	C-4:C-4:C-3:H-1:	N-2:C-4:C-4:	C-4:	C(CC[6a]HH)(CH3)(CCN)(H)	C(NN[5])(CCCH)(CCHH)	H(CC3)	C(CC[6a]HH)(CH3)(CCN)(H)	C(NN[5])(CCCH)(CCHH)	H(CC3)	107.0780	0.000	1	107.0780	0.000	1	106.7410	3.134	5	107.4821	3.693	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:4:	4:	C-4:C-4:C-3:H-1:	N-2:C-4:C-4:	C-4:	C(CC[6a]HO)(CH3)(CCN)(H)	C(NN[5])(CCCH)(CCHH)	H(CC3)	C(CC[6a]HO)(CH3)(CCN)(H)	C(NN[5])(CCCH)(CCHH)	H(CC3)	107.1090	0.000	1	107.1090	0.000	1	106.7410	3.134	5	107.4821	3.693	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:4:	4:	C-4:C-4:C-3:H-1:	N-2:C-4:C-4:	C-4:	C(CH3)2(CCN)(H)	C(NN[5])(CCCH)2	H(CC3)	C(CH3)2(CCN)(H)	C(NN[5])(CCCH)2	H(CC3)	108.4100	0.000	1	108.4100	0.000	1	106.7410	3.134	5	107.4821	3.693	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	2:4:4:	4:	N-4:C-4:C-3:H-1:	N-2:C-4:C-4:	C-4:	C(NC[6a]HH)(CH3)(CCN)(H)	C(NC[6a])(CCHN)(CH3)	H(CCCN)	C(NC[6a]HH)(CH3)(CCN)(H)	C(NC[6a])(CCHN)(CH3)	H(CCCN)	109.3350	0.105	2	109.3350	0.011	2	109.3350	0.011	2	107.4821	3.693	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:2:4:	4:	C-4:C-4:C-3:H-1:	N-3:N-2:C-4:	C-4:	C(CH3)2(CNN)(H)	C(NC[6a]H)(NC[6a])(CCCH)	H(CC3)	C(CH3)2(CNN)(H)	C(NC[6a]H)(NC[6a])(CCCH)	H(CC3)	107.0660	0.039	3	107.0660	0.002	3	107.0660	0.002	3	106.8037	0.276	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:2:4:	4:	P-4:P-4:C-3:H-1:	N-3:N-2:C-4:	C-4:	C(PC[6a]2N)2(CNN)(H)	C(NC[6a]Zn)(NC[6a])(CHPP)	H(CCPP)	C(PC[6a]2N)2(CNN)(H)	C(NC[6a]Zn)(NC[6a])(CHPP)	H(CCPP)	106.0170	0.000	1	106.0170	0.000	1	106.0170	0.000	1	106.8037	0.276	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:3:4:	4:	C-4:C-4:C-3:H-1:	N-3:C-3:C-4:	C-4:	C(CH3)2(CCN)(H)	C(NC[6a]Zn)(CC[5]H)(CCCH)	H(CC3)	C(CH3)2(CCN)(H)	C(NC[6a]Zn)(CC[5]H)(CCCH)	H(CC3)	107.8970	0.281	2	107.8970	0.079	2	107.8970	0.079	2	107.8970	0.079	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCCH)(CCHO)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	C(CCCH)(CCHO)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	107.7115	1.101	2	107.7115	1.212	2	107.9870	1.152	30	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCCH)(CF3)(CCH)(H)	C(CC[6a]N)(CCCH)(H)	H(CC3)	C(CCCH)(CF3)(CCH)(H)	C(CC[6a]N)(CCCH)(H)	H(CC3)	112.4340	0.000	1	112.4340	0.000	1	107.9870	1.152	30	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCCH)(CH3)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	C(CCCH)(CH3)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	108.0370	0.000	1	108.0370	0.000	1	107.9870	1.152	30	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCCN)(CH3)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	C(CCCN)(CH3)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	107.9843	0.331	3	107.9843	0.110	3	107.9870	1.152	30	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCCO)(CCHH)(CCH)(H)	C(CC[3]O)(CCCH)(H)	H(CC3)	C(CCCO)(CCHH)(CCH)(H)	C(CC[3]O)(CCCH)(H)	H(CC3)	107.2610	0.000	1	107.2610	0.000	1	107.9870	1.152	30	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCCO)(CH3)(CCH)(H)	C(CC[6]H)(CCCH)(H)	H(CC3)	C(CCCO)(CH3)(CCH)(H)	C(CC[6]H)(CCCH)(H)	H(CC3)	108.6590	0.000	1	108.6590	0.000	1	107.9870	1.152	30	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CH3)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	C(CCHH)(CH3)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	107.4985	0.896	4	107.4985	0.804	4	107.9870	1.152	30	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(CHHN)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	C(CCHH)(CHHN)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	109.1660	0.000	1	109.1660	0.000	1	107.9870	1.152	30	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCHN)(CH3)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	C(CCHN)(CH3)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	107.8990	0.000	1	107.8990	0.000	1	107.9870	1.152	30	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCHN)(CHHN)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	C(CCHN)(CHHN)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	107.7040	0.000	1	107.7040	0.000	1	107.9870	1.152	30	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCHO)(CH3)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	C(CCHO)(CH3)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	107.4330	0.000	1	107.4330	0.000	1	107.9870	1.152	30	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CC[5]HH)(CH3)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	C(CC[5]HH)(CH3)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	108.0460	0.000	1	108.0460	0.000	1	107.9870	1.152	30	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CC[6a]CC)(CH3)(CCH)(H)	C(CC[5]H)(CCCH)(H)	H(CC3)	C(CC[6a]CC)(CH3)(CCH)(H)	C(CC[5]H)(CCCH)(H)	H(CC3)	107.1860	0.000	1	107.1860	0.000	1	107.9870	1.152	30	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CC[6a]CH)(CCHO)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	C(CC[6a]CH)(CCHO)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	107.1220	0.000	1	107.1220	0.000	1	107.9870	1.152	30	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CC[6a]HH)(CCCH)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	C(CC[6a]HH)(CCCH)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	108.3880	0.141	2	108.3880	0.020	2	107.9870	1.152	30	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CC[6a]HH)(CCHH)(CCH)(H)	C(CC[6a]C)(CCCH)(H)	H(CC3)	C(CC[6a]HH)(CCHH)(CCH)(H)	C(CC[6a]C)(CCCH)(H)	H(CC3)	107.8070	0.000	1	107.8070	0.000	1	107.9870	1.152	30	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CC[6a]HH)(CCHO)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	C(CC[6a]HH)(CCHO)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	106.9420	0.000	1	106.9420	0.000	1	107.9870	1.152	30	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CC[6a]HO)(CH3)(CCH)(H)	C(CN[5]H)(CCCH)(H)	H(CC3)	C(CC[6a]HO)(CH3)(CCH)(H)	C(CN[5]H)(CCCH)(H)	H(CC3)	108.1300	0.000	1	108.1300	0.000	1	107.9870	1.152	30	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CH3)2(CCH)(H)	C(CC[6]O)(CCCH)(H)	H(CC3)	C(CH3)2(CCH)(H)	C(CC[6]O)(CCCH)(H)	H(CC3)	108.1630	0.000	1	108.1630	0.000	1	107.9870	1.152	30	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CH3)2(CCH)(H)	C(CC[6a]C)(CCCH)(H)	H(CC3)	C(CH3)2(CCH)(H)	C(CC[6a]C)(CCCH)(H)	H(CC3)	108.9870	0.000	1	108.9870	0.000	1	107.9870	1.152	30	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CH3)2(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	C(CH3)2(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	107.0745	0.469	2	107.0745	0.220	2	107.9870	1.152	30	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CN[5]HH)(CCCH)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	C(CN[5]HH)(CCCH)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	H(CC3)	108.3380	0.000	1	108.3380	0.000	1	107.9870	1.152	30	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:O-1:	C-4:	C(CCHH)2(CCO)(H)	C(CC[6]H)(CCCH)(O)	H(CC3)	C(CCHH)2(CCO)(H)	C(CC[6]H)(CCCH)(O)	H(CC3)	106.0504	0.448	5	106.0504	0.201	5	106.0504	0.201	5	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]CH)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]CH)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	107.6697	0.141	3	107.6697	0.020	3	108.2101	0.422	7	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]HH)2(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(CCCH)(O)	H(CC3)	C(CC[6a]HH)2(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(CCCH)(O)	H(CC3)	108.7553	0.602	3	108.7553	0.363	3	108.2101	0.422	7	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]HN)(CC[6a]HS)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	C(CC[6a]HN)(CC[6a]HS)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCCH)(O)	H(CC3)	108.1960	0.000	1	108.1960	0.000	1	108.2101	0.422	7	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:H-1:	C-4:	C(CH3)2(CHN)(H)	C(NC[6]O)(CCCH)(H)	H(CC3)	C(CH3)2(CHN)(H)	C(NC[6]O)(CCCH)(H)	H(CC3)	108.4970	0.000	1	108.4970	0.000	1	108.4970	0.000	1	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCCN)(CH3)(CNO)(H)	C(NC[6a]C)(CCCH)(O)	H(CC3)	C(CCCN)(CH3)(CNO)(H)	C(NC[6a]C)(CCCH)(O)	H(CC3)	107.9660	0.000	1	107.9660	0.000	1	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CH3)(CNO)(H)	C(NC[5]H)(CCCH)(O)	H(CC3)	C(CCHH)(CH3)(CNO)(H)	C(NC[5]H)(CCCH)(O)	H(CC3)	109.1300	0.000	1	109.1300	0.000	1	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CH3)(CNO)(H)	C(NC[6a]C)(CCCH)(O)	H(CC3)	C(CCHH)(CH3)(CNO)(H)	C(NC[6a]C)(CCCH)(O)	H(CC3)	110.6260	0.297	2	110.6260	0.088	2	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)(CH3)(CNO)(H)	C(NC[6a]N[5])(CCCH)(O)	H(CC3)	C(CCHH)(CH3)(CNO)(H)	C(NC[6a]N[5])(CCCH)(O)	H(CC3)	109.9440	0.000	1	109.9440	0.000	1	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)2(CNO)(H)	C(NC[6]H)(CCCH)(O)	H(CC3)	C(CCHH)2(CNO)(H)	C(NC[6]H)(CCCH)(O)	H(CC3)	107.0910	0.000	1	107.0910	0.000	1	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCHH)2(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	C(CCHH)2(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	107.6745	0.127	2	107.6745	0.016	2	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCHN)(CH3)(CNO)(H)	C(NC[6a]C)(CCCH)(O)	H(CC3)	C(CCHN)(CH3)(CNO)(H)	C(NC[6a]C)(CCCH)(O)	H(CC3)	109.4000	0.000	1	109.4000	0.000	1	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCHO)(CCHS)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	C(CCHO)(CCHS)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	109.0110	0.000	1	109.0110	0.000	1	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CCHO)(CH3)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	C(CCHO)(CH3)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	109.6030	0.000	1	109.6030	0.000	1	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]2H)(CCHO)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	C(CC[6a]2H)(CCHO)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	108.6380	0.000	1	108.6380	0.000	1	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]2H)(CC[6a]HO)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	C(CC[6a]2H)(CC[6a]HO)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	108.1900	0.000	1	108.1900	0.000	1	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]CH)(CH3)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	C(CC[6a]CH)(CH3)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	108.7550	0.000	1	108.7550	0.000	1	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]C[6]H)(CCHO)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	C(CC[6a]C[6]H)(CCHO)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	107.9060	0.000	1	107.9060	0.000	1	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CCCH)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	C(CC[6a]HH)(CCCH)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	109.0660	0.242	2	109.0660	0.058	2	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HH)(CH3)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	C(CC[6a]HH)(CH3)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	108.6900	0.000	1	108.6900	0.000	1	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HN)(CH3)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	C(CC[6a]HN)(CH3)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	109.8570	0.000	1	109.8570	0.000	1	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HS)(CCHO)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	C(CC[6a]HS)(CCHO)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	105.6320	0.000	1	105.6320	0.000	1	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)2(CNO)(H)	C(NC[5a]H)(CCCH)(O)	H(CC3)	C(CH3)2(CNO)(H)	C(NC[5a]H)(CCCH)(O)	H(CC3)	109.1865	0.054	2	109.1865	0.003	2	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)2(CNO)(H)	C(NC[6]H)(CCCH)(O)	H(CC3)	C(CH3)2(CNO)(H)	C(NC[6]H)(CCCH)(O)	H(CC3)	108.6520	0.000	1	108.6520	0.000	1	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)2(CNO)(H)	C(NC[6a]Co)(CCCH)(O)	H(CC3)	C(CH3)2(CNO)(H)	C(NC[6a]Co)(CCCH)(O)	H(CC3)	108.9560	0.478	6	108.9560	0.229	6	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)2(CNO)(H)	C(NC[6a]Fe)(CCCH)(O)	H(CC3)	C(CH3)2(CNO)(H)	C(NC[6a]Fe)(CCCH)(O)	H(CC3)	108.4705	0.685	2	108.4705	0.469	2	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)2(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	C(CH3)2(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	108.5508	0.776	13	108.5508	0.602	13	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)2(CNO)(H)	C(NC[6a]Ni)(CCCH)(O)	H(CC3)	C(CH3)2(CNO)(H)	C(NC[6a]Ni)(CCCH)(O)	H(CC3)	108.0872	0.421	4	108.0872	0.177	4	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CH3)2(CNO)(H)	C(NN[6a]C)(CCCH)(O)	H(CC3)	C(CH3)2(CNO)(H)	C(NN[6a]C)(CCCH)(O)	H(CC3)	109.3270	1.253	2	109.3270	1.570	2	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CHHN)(CH3)(CNO)(H)	C(NC[6a]C)(CCCH)(O)	H(CC3)	C(CHHN)(CH3)(CNO)(H)	C(NC[6a]C)(CCCH)(O)	H(CC3)	107.1830	0.000	1	107.1830	0.000	1	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CHHP)2(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	C(CHHP)2(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	106.7785	0.217	2	106.7785	0.047	2	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CHHS)(CH3)(CNO)(H)	C(NC[6a]N[6a])(CCCH)(O)	H(CC3)	C(CHHS)(CH3)(CNO)(H)	C(NC[6a]N[6a])(CCCH)(O)	H(CC3)	107.7980	0.789	2	107.7980	0.623	2	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CHHS)2(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	C(CHHS)2(CNO)(H)	C(NC[6a]H)(CCCH)(O)	H(CC3)	107.8490	1.748	2	107.8490	3.055	2	108.5341	1.023	57	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:S-1:	C-4:	C(CCCH)(CH3)(CNS)(H)	C(NC[6a]C)(CCCH)(S)	H(CC3)	C(CCCH)(CH3)(CNS)(H)	C(NC[6a]C)(CCCH)(S)	H(CC3)	111.6460	0.000	1	111.6460	0.000	1	109.3585	10.465	2	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:S-1:	C-4:	C(CCHH)(CH3)(CNS)(H)	C(NC[6a]C)(CCCH)(S)	H(CC3)	C(CCHH)(CH3)(CNS)(H)	C(NC[6a]C)(CCCH)(S)	H(CC3)	107.0710	0.000	1	107.0710	0.000	1	109.3585	10.465	2	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:N-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCHH)(NCCH)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	C(CCHH)(NCCH)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	105.8335	1.455	2	105.8335	2.116	2	107.3823	8.254	3	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:N-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CCHO)(NCHH)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	C(CCHO)(NCHH)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	H(CCCN)	110.4800	0.000	1	110.4800	0.000	1	107.3823	8.254	3	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:N-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HH)(NCuHH)(CNO)(H)	C(NC[6a]Cu)(CCHN)(O)	H(CCCN)	C(CC[6a]HH)(NCuHH)(CNO)(H)	C(NC[6a]Cu)(CCHN)(O)	H(CCCN)	107.6628	0.780	4	107.6628	0.608	4	107.6970	0.462	5	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:N-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(CC[6a]HH)(NNiHH)(CNO)(H)	C(NC[6a]Ni)(CCHN)(O)	H(CCCN)	C(CC[6a]HH)(NNiHH)(CNO)(H)	C(NC[6a]Ni)(CCHN)(O)	H(CCCN)	107.8340	0.000	1	107.8340	0.000	1	107.6970	0.462	5	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C-4:S-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(CHHN)(SCOO)(CCH)(H)	C(CC[6a]H)(CCHS)(H)	H(CCCS)	C(CHHN)(SCOO)(CCH)(H)	C(CC[6a]H)(CCHS)(H)	H(CCCS)	109.0960	0.000	1	109.0960	0.000	1	109.0960	0.000	1	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C[5,6]-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[5,6]CH)(O)	H(CC[5,6]CC)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[5,6]CH)(O)	H(CC[5,6]CC)	107.7417	0.312	4	107.7417	0.097	4	107.7417	0.097	4	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	C[5]-4:C[6]-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[5]C[5,6a]C[5]H)(C[6]C[6,6a]2H)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[5]C[6]H)(O)	H(CC[5]C[6]C)	C(C[5]C[5,6a]C[5]H)(C[6]C[6,6a]2H)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[5]C[6]H)(O)	H(CC[5]C[6]C)	107.7150	0.000	1	107.7150	0.000	1	107.7150	0.000	1	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	N-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(NCHH)(CH3)(CCH)(H)	C(CC[6]H)(CCHN)(H)	H(CCCN)	C(NCHH)(CH3)(CCH)(H)	C(CC[6]H)(CCHN)(H)	H(CCCN)	108.3353	0.096	4	108.3353	0.009	4	108.3353	0.009	4	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	N-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(NCoCC)(CH3)(CNO)(H)	C(NC[6a]Co)(CCHN)(O)	H(CCCN)	C(NCoCC)(CH3)(CNO)(H)	C(NC[6a]Co)(CCHN)(O)	H(CCCN)	106.8778	0.167	6	106.8778	0.028	6	107.2037	0.415	10	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	N-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(NNiHH)(CCCH)(CNO)(H)	C(NC[6a]Ni)(CCHN)(O)	H(CCCN)	C(NNiHH)(CCCH)(CNO)(H)	C(NC[6a]Ni)(CCHN)(O)	H(CCCN)	107.6925	0.818	4	107.6925	0.669	4	107.2037	0.415	10	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	P-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(PC[6a]2O)(CCCH)(CCH)(H)	C(CC[6a]H)(CCHP)(H)	H(CCCP)	C(PC[6a]2O)(CCCH)(CCH)(H)	C(CC[6a]H)(CCHP)(H)	H(CCCP)	110.3680	0.000	1	110.3680	0.000	1	109.7613	0.352	3	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	P-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(PC[6a]2O)(CCHH)(CCH)(H)	C(CC[6a]H)(CCHP)(H)	H(CCCP)	C(PC[6a]2O)(CCHH)(CCH)(H)	C(CC[6a]H)(CCHP)(H)	H(CCCP)	109.1830	0.000	1	109.1830	0.000	1	109.7613	0.352	3	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	P-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(PC[6a]CO)(CH3)(CCH)(H)	C(CC[6a]H)(CCHP)(H)	H(CCCP)	C(PC[6a]CO)(CH3)(CCH)(H)	C(CC[6a]H)(CCHP)(H)	H(CCCP)	109.7330	0.000	1	109.7330	0.000	1	109.7613	0.352	3	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	S-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(SC[6a]OO)(CCHH)(CCH)(H)	C(CC[6a]H)(CCHS)(H)	H(CCCS)	C(SC[6a]OO)(CCHH)(CCH)(H)	C(CC[6a]H)(CCHS)(H)	H(CCCS)	107.2840	0.313	2	107.2840	0.098	2	107.7353	0.660	3	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	S-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(SN[6]OO)(CCHH)(CCH)(H)	C(CC[6a]H)(CCHS)(H)	H(CCCS)	C(SN[6]OO)(CCHH)(CCH)(H)	C(CC[6a]H)(CCHS)(H)	H(CCCS)	108.6380	0.000	1	108.6380	0.000	1	107.7353	0.660	3	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	S-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C-4:	C(SC[6a]OO)(CCHH)(CNO)(H)	C(NC[6a]C)(CCHS)(O)	H(CCCS)	C(SC[6a]OO)(CCHH)(CNO)(H)	C(NC[6a]C)(CCHS)(O)	H(CCCS)	109.3670	0.000	1	109.3670	0.000	1	109.3670	0.000	1	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:1:	4:	S-4:S-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(SC[6a]OO)2(CCH)(H)	C(CC[6a]H)(CHSS)(H)	H(CCSS)	C(SC[6a]OO)2(CCH)(H)	C(CC[6a]H)(CHSS)(H)	H(CCSS)	108.6320	0.000	1	108.6320	0.000	1	108.6320	0.000	1	108.1541	1.364	138	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:2:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:S-2:	C-4:	C(CH3)2(CCS)(H)	C(CC[6]S)(CCCH)(SCo)	H(CC3)	C(CH3)2(CCS)(H)	C(CC[6]S)(CCCH)(SCo)	H(CC3)	107.9300	0.000	1	107.9300	0.000	1	107.9300	0.000	1	108.1044	1.624	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:2:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-2:	C-4:	C(CH3)2(CNO)(H)	C(NB[5x3,4,9x5,6,6]H)(CCCH)(ON)	H(CC3)	C(CH3)2(CNO)(H)	C(NB[5x3,4,9x5,6,6]H)(CCCH)(ON)	H(CC3)	108.6350	0.000	1	108.6350	0.000	1	109.3100	0.372	3	108.1044	1.624	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:2:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:O-2:	C-4:	C(CH3)2(CNO)(H)	C(NC[6a]C)(CCCH)(OPd)	H(CC3)	C(CH3)2(CNO)(H)	C(NC[6a]C)(CCCH)(OPd)	H(CC3)	109.6475	0.247	2	109.6475	0.061	2	109.3100	0.372	3	108.1044	1.624	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:2:	4:	N-4:C-4:C-3:H-1:	N-3:C-4:O-2:	C-4:	C(NCoCC)(CH3)(CNO)(H)	C(NC[6a]H)(CCHN)(OCo)	H(CCCN)	C(NCoCC)(CH3)(CNO)(H)	C(NC[6a]H)(CCHN)(OCo)	H(CCCN)	106.6655	0.384	2	106.6655	0.147	2	106.6655	0.147	2	108.1044	1.624	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:2:	4:	P-4:P-4:C-3:H-1:	C-3:C-4:O-2:	C-4:	C(PC[6a]2N)2(CCO)(H)	C(CC[6a]2)(CHPP)(OZn)	H(CCPP)	C(PC[6a]2N)2(CCO)(H)	C(CC[6a]2)(CHPP)(OZn)	H(CCPP)	107.5400	0.000	1	107.5400	0.000	1	107.5400	0.000	1	108.1044	1.624	7	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:3:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:C-3:	C-4:	C(CH3)2(CCC)(H)	C(CC[5]C)(CCCH)(COO)	H(CC3)	C(CH3)2(CCC)(H)	C(CC[5]C)(CCCH)(COO)	H(CC3)	107.8490	0.000	1	107.8490	0.000	1	107.3304	0.302	15	107.2025	0.586	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:3:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:C-3:	C-4:	C(CH3)2(CCC)(H)	C(CC[5]H)(CCCH)(CCH)	H(CC3)	C(CH3)2(CCC)(H)	C(CC[5]H)(CCCH)(CCH)	H(CC3)	107.1772	0.556	10	107.1772	0.309	10	107.3304	0.302	15	107.2025	0.586	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:3:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:C-3:	C-4:	C(CH3)2(CCC)(H)	C(CC[6,6]H)(CCCH)(CCO)	H(CC3)	C(CH3)2(CCC)(H)	C(CC[6,6]H)(CCCH)(CCO)	H(CC3)	108.2800	0.000	1	108.2800	0.000	1	107.3304	0.302	15	107.2025	0.586	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:3:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:C-3:	C-4:	C(CH3)2(CCC)(H)	C(CC[6]H)(CCCH)(CCH)	H(CC3)	C(CH3)2(CCC)(H)	C(CC[6]H)(CCCH)(CCH)	H(CC3)	107.5100	0.000	1	107.5100	0.000	1	107.3304	0.302	15	107.2025	0.586	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:3:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:C-3:	C-4:	C(CH3)2(CCC)(H)	C(CC[6]H)(CCCH)(CCO)	H(CC3)	C(CH3)2(CCC)(H)	C(CC[6]H)(CCCH)(CCO)	H(CC3)	107.2970	0.000	1	107.2970	0.000	1	107.3304	0.302	15	107.2025	0.586	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:3:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:C-3:	C-4:	C(CH3)2(CCC)(H)	C(CC[6a]H)(CCCH)(COO)	H(CC3)	C(CH3)2(CCC)(H)	C(CC[6a]H)(CCCH)(COO)	H(CC3)	107.2480	0.000	1	107.2480	0.000	1	107.3304	0.302	15	107.2025	0.586	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:3:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:C-3:	C-4:	C(CH3)2(CCN)(H)	C(NC[6a]Ni)(CCCH)(CNO)	H(CC3)	C(CH3)2(CCN)(H)	C(NC[6a]Ni)(CCCH)(CNO)	H(CC3)	107.4800	0.000	1	107.4800	0.000	1	107.4800	0.000	1	107.2025	0.586	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:3:	4:	Si-4:C-4:C-3:H-1:	C-3:C-4:C-3:	C-4:	C(SiC3)(CH3)(CCC)(H)	C(CC[6]H)(CSiCH)(CCH)	H(CSiCC)	C(SiC3)(CH3)(CCC)(H)	C(CC[6]H)(CSiCH)(CCH)	H(CSiCC)	105.0060	0.000	1	105.0060	0.000	1	105.0060	0.000	1	107.2025	0.586	17	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:4:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:C-4:	C-4:	C(CCCH)(CCHO)(CCC)(H)	C(CC[5]H)(CCCH)(CH3)	H(CC3)	C(CCCH)(CCHO)(CCC)(H)	C(CC[5]H)(CCCH)(CH3)	H(CC3)	104.1510	0.000	1	104.1510	0.000	1	106.7530	1.469	8	107.1760	1.959	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:4:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:C-4:	C-4:	C(CCHH)2(CCC)(H)	C(CC[6a]C)(CCCH)(CCHH)	H(CC3)	C(CCHH)2(CCC)(H)	C(CC[6a]C)(CCCH)(CCHH)	H(CC3)	106.4455	1.085	2	106.4455	1.178	2	106.7530	1.469	8	107.1760	1.959	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:4:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:C-4:	C-4:	C(CC[3]HH)(CCHH)(CCC)(H)	C(CC[5a]H)(CCCH)(CH3)	H(CC3)	C(CC[3]HH)(CCHH)(CCC)(H)	C(CC[5a]H)(CCCH)(CH3)	H(CC3)	107.5510	0.000	1	107.5510	0.000	1	106.7530	1.469	8	107.1760	1.959	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:4:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:C-4:	C-4:	C(CC[6]HH)(CCHH)(CCC)(H)	C(CC[6]H)(CCCH)(CH3)	H(CC3)	C(CC[6]HH)(CCHH)(CCC)(H)	C(CC[6]H)(CCCH)(CH3)	H(CC3)	107.2580	0.000	1	107.2580	0.000	1	106.7530	1.469	8	107.1760	1.959	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:4:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:C-4:	C-4:	C(CH3)2(CCC)(H)	C(CC[5,5,6]H)(CCCH)(CCHH)	H(CC3)	C(CH3)2(CCC)(H)	C(CC[5,5,6]H)(CCCH)(CCHH)	H(CC3)	107.5440	0.000	1	107.5440	0.000	1	106.7530	1.469	8	107.1760	1.959	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:4:	4:	C-4:C-4:C-3:H-1:	C-3:C-4:C-4:	C-4:	C(CH3)2(CCC)(H)	C(CC[5,6]H)(CCCH)(CCHH)	H(CC3)	C(CH3)2(CCC)(H)	C(CC[5,6]H)(CCCH)(CCHH)	H(CC3)	107.3145	0.016	2	107.3145	0.000	2	106.7530	1.469	8	107.1760	1.959	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	3:4:4:	4:	C-4:C-4:C-3:H-1:	N-3:C-4:C-4:	C-4:	C(CMoCN)(CCHH)(CCN)(H)	C(NC[6a]Mo)(CCCH)(CH3)	H(CC3)	C(CMoCN)(CCHH)(CCN)(H)	C(NC[6a]Mo)(CCCH)(CH3)	H(CC3)	108.8680	0.431	2	108.8680	0.186	2	108.8680	0.186	2	107.1760	1.959	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(CAlHH)(CH3)(CHH)(H)	C(CCCH)(H)2	H(CC3)	C(CAlHH)(CH3)(CHH)(H)	C(CCCH)(H)2	H(CC3)	104.6860	0.000	1	104.6860	0.000	1	110.8635	76.323	2	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(CC[6]HH)(CCHH)(CHH)(H)	C(CCCH)(H)2	H(CC3)	C(CC[6]HH)(CCHH)(CHH)(H)	C(CCCH)(H)2	H(CC3)	117.0410	0.000	1	117.0410	0.000	1	110.8635	76.323	2	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:C-4:C-3:H-1:	C-4:H-1:O-1:	C-4:	C(CB[5]HH)(CCCH)(CHO)(H)	C(CCCH)(H)(O)	H(CC3)	C(CB[5]HH)(CCCH)(CHO)(H)	C(CCCH)(H)(O)	H(CC3)	107.1120	0.000	1	107.1120	0.000	1	107.7566	2.621	7	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:C-4:C-3:H-1:	C-4:H-1:O-1:	C-4:	C(CCHH)(CH3)(CHO)(H)	C(CCCH)(H)(O)	H(CC3)	C(CCHH)(CH3)(CHO)(H)	C(CCCH)(H)(O)	H(CC3)	107.0590	0.000	1	107.0590	0.000	1	107.7566	2.621	7	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:C-4:C-3:H-1:	C-4:H-1:O-1:	C-4:	C(CC[5a]HH)(CC[6a]CH)(CHO)(H)	C(CCCH)(H)(O)	H(CC3)	C(CC[5a]HH)(CC[6a]CH)(CHO)(H)	C(CCCH)(H)(O)	H(CC3)	108.1340	0.000	1	108.1340	0.000	1	107.7566	2.621	7	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:C-4:C-3:H-1:	C-4:H-1:O-1:	C-4:	C(CC[6a]CH)(CCHH)(CHO)(H)	C(CCCH)(H)(O)	H(CC3)	C(CC[6a]CH)(CCHH)(CHO)(H)	C(CCCH)(H)(O)	H(CC3)	109.0750	0.000	1	109.0750	0.000	1	107.7566	2.621	7	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:C-4:C-3:H-1:	C-4:H-1:O-1:	C-4:	C(CC[6a]CH)(CH3)(CHO)(H)	C(CCCH)(H)(O)	H(CC3)	C(CC[6a]CH)(CH3)(CHO)(H)	C(CCCH)(H)(O)	H(CC3)	109.0585	0.899	2	109.0585	0.808	2	107.7566	2.621	7	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:C-4:C-3:H-1:	C-4:H-1:O-1:	C-4:	C(CC[6a]HN)(CCCH)(CHO)(H)	C(CCCH)(H)(O)	H(CC3)	C(CC[6a]HN)(CCCH)(CHO)(H)	C(CCCH)(H)(O)	H(CC3)	104.7990	0.000	1	104.7990	0.000	1	107.7566	2.621	7	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CCCH)(CC3)(COO)(H)	C(CCCH)(O)2	H(CC3)	C(CCCH)(CC3)(COO)(H)	C(CCCH)(O)2	H(CC3)	104.7440	0.380	2	104.7440	0.145	2	107.4419	3.781	17	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(O)2	H(CC3)	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(O)2	H(CC3)	108.0213	2.333	4	108.0213	5.445	4	107.4419	3.781	17	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CCHH)(CCHN)(COO)(H)	C(CCCH)(O)2	H(CC3)	C(CCHH)(CCHN)(COO)(H)	C(CCCH)(O)2	H(CC3)	107.2505	0.576	2	107.2505	0.332	2	107.4419	3.781	17	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CCHH)(CH3)(COO)(H)	C(CCCH)(O)2	H(CC3)	C(CCHH)(CH3)(COO)(H)	C(CCCH)(O)2	H(CC3)	108.2475	0.151	2	108.2475	0.023	2	107.4419	3.781	17	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CCHH)2(COO)(H)	C(CCCH)(O)2	H(CC3)	C(CCHH)2(COO)(H)	C(CCCH)(O)2	H(CC3)	105.7850	0.000	1	105.7850	0.000	1	107.4419	3.781	17	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CCHN)(CH3)(COO)(H)	C(CCCH)(O)2	H(CC3)	C(CCHN)(CH3)(COO)(H)	C(CCCH)(O)2	H(CC3)	107.5850	0.000	1	107.5850	0.000	1	107.4419	3.781	17	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CC[6a]HH)2(COO)(H)	C(CCCH)(O)2	H(CC3)	C(CC[6a]HH)2(COO)(H)	C(CCCH)(O)2	H(CC3)	110.3220	0.000	1	110.3220	0.000	1	107.4419	3.781	17	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CH3)2(COO)(H)	C(CCCH)(O)2	H(CC3)	C(CH3)2(COO)(H)	C(CCCH)(O)2	H(CC3)	106.4455	3.062	2	106.4455	9.379	2	107.4419	3.781	17	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CHHN)(CH3)(COO)(H)	C(CCCH)(O)2	H(CC3)	C(CHHN)(CH3)(COO)(H)	C(CCCH)(O)2	H(CC3)	109.3520	0.000	1	109.3520	0.000	1	107.4419	3.781	17	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CHHN)2(COO)(H)	C(CCCH)(O)2	H(CC3)	C(CHHN)2(COO)(H)	C(CCCH)(O)2	H(CC3)	108.0090	0.000	1	108.0090	0.000	1	107.4419	3.781	17	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:N-4:C-3:H-1:	C-4:Cl-1:O-1:	C-4:	C(CC[6a]HH)(NCCH)(CClO)(H)	C(CCHN)(Cl)(O)	H(CCCN)	C(CC[6a]HH)(NCCH)(CClO)(H)	C(CCHN)(Cl)(O)	H(CCCN)	107.7690	0.000	1	107.7690	0.000	1	107.7690	0.000	1	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CCCH)(NCHH)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(CCCH)(NCHH)(COO)(H)	C(CCHN)(O)2	H(CCCN)	107.9130	0.319	5	107.9130	0.102	5	108.5686	1.066	470	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CCCH)(NH3)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(CCCH)(NH3)(COO)(H)	C(CCHN)(O)2	H(CCCN)	108.5501	0.616	39	108.5501	0.379	39	108.5686	1.066	470	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CCCS)(NCHH)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(CCCS)(NCHH)(COO)(H)	C(CCHN)(O)2	H(CCCN)	107.6300	0.267	2	107.6300	0.071	2	108.5686	1.066	470	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CCHH)(NCHH)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(CCHH)(NCHH)(COO)(H)	C(CCHN)(O)2	H(CCCN)	108.7074	1.261	9	108.7074	1.591	9	108.5686	1.066	470	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CCHH)(NH3)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(CCHH)(NH3)(COO)(H)	C(CCHN)(O)2	H(CCCN)	108.7743	1.337	148	108.7743	1.788	148	108.5686	1.066	470	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CCHO)(NH3)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(CCHO)(NH3)(COO)(H)	C(CCHN)(O)2	H(CCCN)	109.0553	0.630	21	109.0553	0.397	21	108.5686	1.066	470	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CC[5]HH)(NCoHH)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(CC[5]HH)(NCoHH)(COO)(H)	C(CCHN)(O)2	H(CCCN)	107.8140	0.000	1	107.8140	0.000	1	108.5686	1.066	470	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CC[5]HH)(NH3)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(CC[5]HH)(NH3)(COO)(H)	C(CCHN)(O)2	H(CCCN)	108.2903	1.040	28	108.2903	1.081	28	108.5686	1.066	470	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CC[5a]HH)(NCHH)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(CC[5a]HH)(NCHH)(COO)(H)	C(CCHN)(O)2	H(CCCN)	108.6200	0.000	1	108.6200	0.000	1	108.5686	1.066	470	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CC[5a]HH)(NH3)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(CC[5a]HH)(NH3)(COO)(H)	C(CCHN)(O)2	H(CCCN)	108.6817	0.715	30	108.6817	0.511	30	108.5686	1.066	470	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CC[6]HH)(NH3)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(CC[6]HH)(NH3)(COO)(H)	C(CCHN)(O)2	H(CCCN)	108.0750	0.000	1	108.0750	0.000	1	108.5686	1.066	470	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CC[6]HH)(NRuHH)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(CC[6]HH)(NRuHH)(COO)(H)	C(CCHN)(O)2	H(CCCN)	106.9160	0.779	2	106.9160	0.607	2	108.5686	1.066	470	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CC[6a]HH)(NCHH)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(CC[6a]HH)(NCHH)(COO)(H)	C(CCHN)(O)2	H(CCCN)	109.7280	0.165	2	109.7280	0.027	2	108.5686	1.066	470	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CC[6a]HH)(NH3)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(CC[6a]HH)(NH3)(COO)(H)	C(CCHN)(O)2	H(CCCN)	108.7460	0.885	55	108.7460	0.783	55	108.5686	1.066	470	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CC[6a]HO)(NH3)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(CC[6a]HO)(NH3)(COO)(H)	C(CCHN)(O)2	H(CCCN)	106.7790	0.000	1	106.7790	0.000	1	108.5686	1.066	470	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CH3)(NH3)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(CH3)(NH3)(COO)(H)	C(CCHN)(O)2	H(CCCN)	108.2668	0.758	59	108.2668	0.574	59	108.5686	1.066	470	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CHHO)(NCHH)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(CHHO)(NCHH)(COO)(H)	C(CCHN)(O)2	H(CCCN)	108.6210	0.000	1	108.6210	0.000	1	108.5686	1.066	470	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CHHO)(NH3)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(CHHO)(NH3)(COO)(H)	C(CCHN)(O)2	H(CCCN)	108.2352	0.701	49	108.2352	0.491	49	108.5686	1.066	470	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(CHHS)(NH3)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(CHHS)(NH3)(COO)(H)	C(CCHN)(O)2	H(CCCN)	108.3617	0.984	16	108.3617	0.967	16	108.5686	1.066	470	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C[5,6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(C[5,6]C[5,6]2H)(CH3)(CHH)(H)	C(CC[5,6]CH)(H)2	H(CC[5,6]CC)	C(C[5,6]C[5,6]2H)(CH3)(CHH)(H)	C(CC[5,6]CH)(H)2	H(CC[5,6]CC)	112.5090	0.000	1	112.5090	0.000	1	112.5090	0.000	1	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-1:H-1:	C-4:	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(C)(H)	H(CC[5]CC)	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(C)(H)	H(CC[5]CC)	107.8640	0.000	2	107.8640	0.000	2	107.8640	0.000	2	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	C(CC[5]CH)(O)2	H(CC[5]CC)	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	C(CC[5]CH)(O)2	H(CC[5]CC)	108.0510	0.000	1	108.0510	0.000	1	108.0510	0.000	1	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(C[6]C[6]2H)(CH3)(CHH)(H)	C(CC[6]CH)(H)2	H(CC[6]CC)	C(C[6]C[6]2H)(CH3)(CHH)(H)	C(CC[6]CH)(H)2	H(CC[6]CC)	108.6740	0.000	1	108.6740	0.000	1	108.6740	0.000	1	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:H-1:O-1:	C-4:	C(C[6]S[6]2Si)(CH3)(CHO)(H)	C(CC[6]CH)(H)(O)	H(CC[6]CC)	C(C[6]S[6]2Si)(CH3)(CHO)(H)	C(CC[6]CH)(H)(O)	H(CC[6]CC)	106.0820	0.240	2	106.0820	0.058	2	106.0820	0.058	2	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:N-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(C[6]C[6]O[6]H)(NH3)(COO)(H)	C(CC[6]HN)(O)2	H(CC[6]CN)	C(C[6]C[6]O[6]H)(NH3)(COO)(H)	C(CC[6]HN)(O)2	H(CC[6]CN)	108.9150	0.000	1	108.9150	0.000	1	108.9150	0.000	1	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(NCuHH)(CH3)(CHH)(H)	C(CCHN)(H)2	H(CCCN)	C(NCuHH)(CH3)(CHH)(H)	C(CCHN)(H)2	H(CCCN)	106.8030	0.000	1	106.8030	0.000	1	106.8030	0.000	1	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(NCHH)(CH3)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(NCHH)(CH3)(COO)(H)	C(CCHN)(O)2	H(CCCN)	109.0984	0.576	14	109.0984	0.332	14	108.2690	0.643	42	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(NCoHH)(CHHS)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(NCoHH)(CHHS)(COO)(H)	C(CCHN)(O)2	H(CCCN)	108.4460	0.000	1	108.4460	0.000	1	108.2690	0.643	42	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(NNiCH)(CHHS)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(NNiCH)(CHHS)(COO)(H)	C(CCHN)(O)2	H(CCCN)	107.1380	0.000	1	107.1380	0.000	1	108.2690	0.643	42	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(NPdHH)(CCCS)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(NPdHH)(CCCS)(COO)(H)	C(CCHN)(O)2	H(CCCN)	107.3947	0.414	3	107.3947	0.171	3	108.2690	0.643	42	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(NPdHH)(CHHS)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(NPdHH)(CHHS)(COO)(H)	C(CCHN)(O)2	H(CCCN)	107.9678	0.496	11	107.9678	0.246	11	108.2690	0.643	42	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(NPtHH)(CHHS)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(NPtHH)(CHHS)(COO)(H)	C(CCHN)(O)2	H(CCCN)	107.8909	0.549	8	107.8909	0.301	8	108.2690	0.643	42	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(NReHH)(CCCS)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(NReHH)(CCCS)(COO)(H)	C(CCHN)(O)2	H(CCCN)	107.0370	0.000	1	107.0370	0.000	1	108.2690	0.643	42	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(NReHH)(CCHH)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(NReHH)(CCHH)(COO)(H)	C(CCHN)(O)2	H(CCCN)	107.8520	0.000	1	107.8520	0.000	1	108.2690	0.643	42	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(NReHH)(CHHS)(COO)(H)	C(CCHN)(O)2	H(CCCN)	C(NReHH)(CHHS)(COO)(H)	C(CCHN)(O)2	H(CCCN)	108.2450	0.262	2	108.2450	0.068	2	108.2690	0.643	42	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	N[6]-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C-4:	C(N[6]C[6]2H)(CCHH)(COO)(H)	C(CN[6]CH)(O)2	H(CN[6]CC)	C(N[6]C[6]2H)(CCHH)(COO)(H)	C(CN[6]CH)(O)2	H(CN[6]CC)	109.4920	0.000	1	109.4920	0.000	1	109.4920	0.000	1	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	P-4:C-4:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(PC[6]2Au)(CCHH)(CHH)(H)	C(CCHP)(H)2	H(CCCP)	C(PC[6]2Au)(CCHH)(CHH)(H)	C(CCHP)(H)2	H(CCCP)	101.2050	0.000	1	101.2050	0.000	1	105.3537	8.953	7	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	P-4:C-4:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(PC[6]TiC)(CH3)(CHH)(H)	C(CCHP)(H)2	H(CCCP)	C(PC[6]TiC)(CH3)(CHH)(H)	C(CCHP)(H)2	H(CCCP)	108.5170	0.000	1	108.5170	0.000	1	105.3537	8.953	7	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	P-4:C-4:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(PC[6a]CoC)(CH3)(CHH)(H)	C(CCHP)(H)2	H(CCCP)	C(PC[6a]CoC)(CH3)(CHH)(H)	C(CCHP)(H)2	H(CCCP)	107.9120	0.000	1	107.9120	0.000	1	105.3537	8.953	7	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	P-4:C-4:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(PC[6a]PdC)(CH3)(CHH)(H)	C(CCHP)(H)2	H(CCCP)	C(PC[6a]PdC)(CH3)(CHH)(H)	C(CCHP)(H)2	H(CCCP)	105.2550	0.000	1	105.2550	0.000	1	105.3537	8.953	7	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	P-4:C-4:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(PIrCC)(CH3)(CHH)(H)	C(CCHP)(H)2	H(CCCP)	C(PIrCC)(CH3)(CHH)(H)	C(CCHP)(H)2	H(CCCP)	101.2840	0.000	1	101.2840	0.000	1	105.3537	8.953	7	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	P-4:C-4:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(PNiCC)(CH3)(CHH)(H)	C(CCHP)(H)2	H(CCCP)	C(PNiCC)(CH3)(CHH)(H)	C(CCHP)(H)2	H(CCCP)	106.5590	0.000	1	106.5590	0.000	1	105.3537	8.953	7	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	P-4:C-4:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(PRhCC)(CH3)(CHH)(H)	C(CCHP)(H)2	H(CCCP)	C(PRhCC)(CH3)(CHH)(H)	C(CCHP)(H)2	H(CCCP)	106.7440	0.000	1	106.7440	0.000	1	105.3537	8.953	7	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:1:1:	4:	Si-4:C-4:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(SiC3)(CH3)(CHH)(H)	C(CSiCH)(H)2	H(CSiCC)	C(SiC3)(CH3)(CHH)(H)	C(CSiCH)(H)2	H(CSiCC)	98.1671	0.000	1	98.1671	0.000	1	98.1671	0.000	1	108.4432	1.761	557	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	B-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(BC[5]ClH)(CCHH)(COO)(H)	C(CBCH)(OC)(O)	H(CBCC)	C(BC[5]ClH)(CCHH)(COO)(H)	C(CBCH)(OC)(O)	H(CBCC)	107.1080	0.349	2	107.1080	0.122	2	107.9026	0.665	5	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	B-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(BC[5]FF)(CCHH)(COO)(H)	C(CBCH)(OC)(O)	H(CBCC)	C(BC[5]FF)(CCHH)(COO)(H)	C(CBCH)(OC)(O)	H(CBCC)	108.0930	0.000	1	108.0930	0.000	1	107.9026	0.665	5	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	B-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(BC[5]HH)(CCHH)(COO)(H)	C(CBCH)(OC)(O)	H(CBCC)	C(BC[5]HH)(CCHH)(COO)(H)	C(CBCH)(OC)(O)	H(CBCC)	108.6020	0.509	2	108.6020	0.259	2	107.9026	0.665	5	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	B[5,5]-4:C[6]-4:C-3:H-1:	C-4:N-2:H-1:	C-4:	C(B[5,5]N[5,5]O[5]2)(C[6]C[6]2H)(CHN)(H)	C(CB[5,5]C[6]H)(NO)(H)	H(CB[5,5]C[6]C)	C(B[5,5]N[5,5]O[5]2)(C[6]C[6]2H)(CHN)(H)	C(CB[5,5]C[6]H)(NO)(H)	H(CB[5,5]C[6]C)	107.8320	0.000	1	107.8320	0.000	1	107.8320	0.000	1	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:B-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]HH)(BC[5]HH)(COO)(H)	C(CBCH)(OC)(O)	H(CBCC)	C(CC[5a]HH)(BC[5]HH)(COO)(H)	C(CBCH)(OC)(O)	H(CBCC)	109.3210	0.000	1	109.3210	0.000	1	109.3210	0.000	1	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-2:H-1:	C-4:	C(CCHH)(CHHO)(CCH)(H)	C(CCCH)(CC)(H)	H(CC3)	C(CCHH)(CHHO)(CCH)(H)	C(CCCH)(CC)(H)	H(CC3)	107.9280	0.000	1	107.9280	0.000	1	107.9290	0.000	2	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-2:H-1:	C-4:	C(CC[6]HO)(CH3)(CCH)(H)	C(CCCH)(CC)(H)	H(CC3)	C(CC[6]HO)(CH3)(CCH)(H)	C(CCCH)(CC)(H)	H(CC3)	107.9300	0.000	1	107.9300	0.000	1	107.9290	0.000	2	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-2:H-1:	C-4:	C(CH3)2(CHN)(H)	C(CCCH)(NN)(H)	H(CC3)	C(CH3)2(CHN)(H)	C(CCCH)(NN)(H)	H(CC3)	107.2115	1.808	2	107.2115	3.269	2	107.2115	3.269	2	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-2:O-1:	C-4:	C(CCCH)(CH3)(CNO)(H)	C(CCCH)(NC)(O)	H(CC3)	C(CCCH)(CH3)(CNO)(H)	C(CCCH)(NC)(O)	H(CC3)	111.2930	0.000	1	111.2930	0.000	1	110.4970	1.267	2	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-2:O-1:	C-4:	C(CCHH)(CCHN)(CNO)(H)	C(CCCH)(NC)(O)	H(CC3)	C(CCHH)(CCHN)(CNO)(H)	C(CCCH)(NC)(O)	H(CC3)	109.7010	0.000	1	109.7010	0.000	1	110.4970	1.267	2	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(CC3)(COO)(H)	C(CCCH)(OCa)(O)	H(CC3)	C(CCCH)(CC3)(COO)(H)	C(CCCH)(OCa)(O)	H(CC3)	104.2780	0.000	1	104.2780	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(CC3)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	C(CCCH)(CC3)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	104.2907	0.232	3	104.2907	0.054	3	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	107.7148	0.869	4	107.7148	0.755	4	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(OCu)(O)	H(CC3)	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(OCu)(O)	H(CC3)	106.4330	0.000	1	106.4330	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	107.2344	1.315	7	107.2344	1.730	7	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(CCHN)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	C(CCCH)(CCHN)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	108.8350	0.000	1	108.8350	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(CH3)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CCCH)(CH3)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	109.6900	0.325	2	109.6900	0.106	2	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCN)(CCHH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CCCN)(CCHH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	108.3860	0.000	1	108.3860	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCO)(CCHH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CCCO)(CCHH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	104.6300	0.000	1	104.6300	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(CCHO)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	C(CCHH)(CCHO)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	107.9622	0.407	4	107.9622	0.166	4	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(CCHS)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CCHH)(CCHS)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	108.4720	0.000	1	108.4720	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(CF3)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	C(CCHH)(CF3)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	108.1620	0.000	1	108.1620	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(CH3)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CCHH)(CH3)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	107.8205	1.510	18	107.8205	2.281	18	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(CH3)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	C(CCHH)(CH3)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	108.0682	0.848	10	108.0682	0.719	10	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(CHHN)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CCHH)(CHHN)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	107.6830	0.529	2	107.6830	0.280	2	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(CHHO)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	C(CCHH)(CHHO)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	107.7680	0.000	1	107.7680	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)2(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	C(CCHH)2(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	99.7138	0.000	1	99.7138	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHN)(CCHO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CCHN)(CCHO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	109.1710	1.950	2	109.1710	3.803	2	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHN)(CH3)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CCHN)(CH3)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	106.2797	1.422	3	106.2797	2.023	3	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHN)(CHHS)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CCHN)(CHHS)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	109.3940	0.000	1	109.3940	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHO)(CH3)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CCHO)(CH3)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	108.2209	0.623	10	108.2209	0.388	10	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHO)(CH3)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	C(CCHO)(CH3)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	107.8100	0.000	1	107.8100	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]CH)(CCHH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[5a]CH)(CCHH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	106.4830	0.000	1	106.4830	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6]CH)(CH3)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6]CH)(CH3)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	105.6370	0.000	1	105.6370	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]2N)(CHHP)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]2N)(CHHP)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	108.3380	0.000	1	108.3380	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CC)(CCHH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]CC)(CCHH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	107.9775	0.416	2	107.9775	0.173	2	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CH)(CCHH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]CH)(CCHH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	109.1940	0.010	2	109.1940	0.000	2	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CH)(CCHH)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	C(CC[6a]CH)(CCHH)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	109.1810	0.000	1	109.1810	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CH)(CCHN)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]CH)(CCHN)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	108.7105	0.045	2	108.7105	0.002	2	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	107.0260	0.000	1	107.0260	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	105.8570	1.625	2	105.8570	2.640	2	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CH)(CC[6a]HO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]CH)(CC[6a]HO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	109.4680	0.000	1	109.4680	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CH)(CH3)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	C(CC[6a]CH)(CH3)(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	109.4300	0.000	1	109.4300	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CO)(CH3)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]CO)(CH3)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	109.8775	2.961	2	109.8775	8.765	2	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(CCCN)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]HH)(CCCN)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	106.8865	0.025	2	106.8865	0.001	2	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(CCHH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]HH)(CCHH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	107.8915	1.012	2	107.8915	1.024	2	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(CCHN)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]HH)(CCHN)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	106.8680	0.000	1	106.8680	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(CH3)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]HH)(CH3)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	107.6340	0.000	1	107.6340	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(CHHN)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]HH)(CHHN)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	108.6000	0.000	1	108.6000	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(CHHN)(COO)(H)	C(CCCH)(ONi)(O)	H(CC3)	C(CC[6a]HH)(CHHN)(COO)(H)	C(CCCH)(ONi)(O)	H(CC3)	108.5640	0.000	1	108.5640	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(CN[5]CH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]HH)(CN[5]CH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	109.9570	0.197	2	109.9570	0.039	2	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)2(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]HH)2(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	107.5930	0.000	1	107.5930	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)2(COO)(H)	C(CCCH)(OFe)(O)	H(CC3)	C(CC[6a]HH)2(COO)(H)	C(CCCH)(OFe)(O)	H(CC3)	107.3880	0.000	1	107.3880	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HN)(CCHH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]HN)(CCHH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	108.6720	1.476	5	108.6720	2.177	5	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HN)(CC[6a]HO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]HN)(CC[6a]HO)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	107.3070	0.000	1	107.3070	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HN)(CH3)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]HN)(CH3)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	108.4230	0.000	1	108.4230	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HO)(CCHN)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]HO)(CCHN)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	105.7385	3.320	2	105.7385	11.022	2	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HO)(CH3)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]HO)(CH3)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	108.5210	0.000	1	108.5210	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HO)(CHHP)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]HO)(CHHP)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	109.0000	0.000	1	109.0000	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HO)(CN[5a]HH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CC[6a]HO)(CN[5a]HH)(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	109.0620	0.072	2	109.0620	0.005	2	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)2(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CH3)2(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	106.6533	3.765	25	106.6533	14.178	25	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)2(COO)(H)	C(CCCH)(ORh)(O)	H(CC3)	C(CH3)2(COO)(H)	C(CCCH)(ORh)(O)	H(CC3)	108.7560	0.000	1	108.7560	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)2(COO)(H)	C(CCCH)(ORu)(O)	H(CC3)	C(CH3)2(COO)(H)	C(CCCH)(ORu)(O)	H(CC3)	106.4895	0.692	2	106.4895	0.479	2	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CHHN)2(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CHHN)2(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	106.5610	0.000	1	106.5610	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CHHN)2(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	C(CHHN)2(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	107.4107	0.357	3	107.4107	0.128	3	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CHHO)2(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	C(CHHO)2(COO)(H)	C(CCCH)(OC)(O)	H(CC3)	107.9530	0.000	1	107.9530	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CHHP)(CH3)(COO)(H)	C(CCCH)(OZn)(O)	H(CC3)	C(CHHP)(CH3)(COO)(H)	C(CCCH)(OZn)(O)	H(CC3)	108.8750	0.000	1	108.8750	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CHHS)2(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	C(CHHS)2(COO)(H)	C(CCCH)(OH)(O)	H(CC3)	109.9140	0.000	1	109.9140	0.000	1	107.5844	4.626	153	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:C-4:C-3:H-1:	C-4:S-2:O-1:	C-4:	C(CC[6a]CH)(CC[6a]HO)(COS)(H)	C(CCCH)(SC)(O)	H(CC3)	C(CC[6a]CH)(CC[6a]HO)(COS)(H)	C(CCCH)(SC)(O)	H(CC3)	109.5110	0.000	1	109.5110	0.000	1	109.5110	0.000	1	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:N-2:O-1:	C-4:	C(CCHH)(NH3)(CNO)(H)	C(CCHN)(NC)(O)	H(CCCN)	C(CCHH)(NH3)(CNO)(H)	C(CCHN)(NC)(O)	H(CCCN)	109.3683	1.152	3	109.3683	1.328	3	109.0718	1.077	6	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:N-2:O-1:	C-4:	C(CCHH)(NH3)(CNO)(H)	C(CCHN)(NH)(O)	H(CCCN)	C(CCHH)(NH3)(CNO)(H)	C(CCHN)(NH)(O)	H(CCCN)	108.7875	1.484	2	108.7875	2.203	2	109.0718	1.077	6	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:N-2:O-1:	C-4:	C(CHHO)(NH3)(CNO)(H)	C(CCHN)(NC)(O)	H(CCCN)	C(CHHO)(NH3)(CNO)(H)	C(CCHN)(NC)(O)	H(CCCN)	108.7510	0.000	1	108.7510	0.000	1	109.0718	1.077	6	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CBrHH)(NH3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CBrHH)(NH3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.8500	0.000	1	107.8500	0.000	1	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(NCHH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCCH)(NCHH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.1130	0.535	2	108.1130	0.286	2	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(NH3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCCH)(NH3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.6150	0.000	1	108.6150	0.000	1	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(NH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CCCH)(NH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.0088	0.745	20	108.0088	0.556	20	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCH)(NH3)(COO)(H)	C(CCHN)(OZn)(O)	H(CCCN)	C(CCCH)(NH3)(COO)(H)	C(CCHN)(OZn)(O)	H(CCCN)	108.6650	0.000	1	108.6650	0.000	1	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCCO)(NH3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCCO)(NH3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.4820	0.000	1	107.4820	0.000	1	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(NCHH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCHH)(NCHH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	109.3610	0.000	1	109.3610	0.000	1	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(NH3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CCHH)(NH3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	115.5410	0.000	1	115.5410	0.000	1	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(NH3)(COO)(H)	C(CCHN)(OCd)(O)	H(CCCN)	C(CCHH)(NH3)(COO)(H)	C(CCHN)(OCd)(O)	H(CCCN)	110.1010	0.413	2	110.1010	0.171	2	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(NH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CCHH)(NH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.5281	1.215	88	108.5281	1.477	88	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHO)(NH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CCHO)(NH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.5929	0.555	10	108.5929	0.309	10	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HH)(NFeCH)(COO)(H)	C(CCHN)(OFe)(O)	H(CCCN)	C(CC[5]HH)(NFeCH)(COO)(H)	C(CCHN)(OFe)(O)	H(CCCN)	107.8040	0.645	3	107.8040	0.416	3	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HH)(NH3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[5]HH)(NH3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	105.5150	0.000	1	105.5150	0.000	1	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HH)(NH3)(COO)(H)	C(CCHN)(OCd)(O)	H(CCCN)	C(CC[5]HH)(NH3)(COO)(H)	C(CCHN)(OCd)(O)	H(CCCN)	109.8005	0.532	2	109.8005	0.284	2	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HH)(NH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CC[5]HH)(NH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.4666	3.088	7	108.4666	9.538	7	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HH)(NMoHH)(COO)(H)	C(CCHN)(OMo)(O)	H(CCCN)	C(CC[5]HH)(NMoHH)(COO)(H)	C(CCHN)(OMo)(O)	H(CCCN)	109.4103	0.377	3	109.4103	0.142	3	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HH)(NNiCH)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	C(CC[5]HH)(NNiCH)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	108.3660	0.000	1	108.3660	0.000	1	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HH)(NNiHH)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	C(CC[5]HH)(NNiHH)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	108.6590	0.000	1	108.6590	0.000	1	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HH)(NReHH)(COO)(H)	C(CCHN)(ORe)(O)	H(CCCN)	C(CC[5]HH)(NReHH)(COO)(H)	C(CCHN)(ORe)(O)	H(CCCN)	110.1560	1.137	2	110.1560	1.293	2	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HH)(NRuHH)(COO)(H)	C(CCHN)(ORu)(O)	H(CCCN)	C(CC[5]HH)(NRuHH)(COO)(H)	C(CCHN)(ORu)(O)	H(CCCN)	109.5870	0.000	1	109.5870	0.000	1	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5]HH)(NTcHH)(COO)(H)	C(CCHN)(OTc)(O)	H(CCCN)	C(CC[5]HH)(NTcHH)(COO)(H)	C(CCHN)(OTc)(O)	H(CCCN)	109.3320	0.000	1	109.3320	0.000	1	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]HH)(NCoHH)(COO)(H)	C(CCHN)(OCo)(O)	H(CCCN)	C(CC[5a]HH)(NCoHH)(COO)(H)	C(CCHN)(OCo)(O)	H(CCCN)	106.7050	0.000	1	106.7050	0.000	1	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]HH)(NCuCH)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	C(CC[5a]HH)(NCuCH)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	108.3730	0.000	1	108.3730	0.000	1	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]HH)(NCuHH)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	C(CC[5a]HH)(NCuHH)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	109.3350	0.000	1	109.3350	0.000	1	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]HH)(NH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CC[5a]HH)(NH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	107.9567	0.825	3	107.9567	0.680	3	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[5a]HH)(NPdHH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[5a]HH)(NPdHH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.0750	0.000	1	108.0750	0.000	1	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6]HH)(NCuHH)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	C(CC[6]HH)(NCuHH)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	105.8930	0.470	2	105.8930	0.220	2	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(NCHH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]HH)(NCHH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.5445	0.709	2	108.5445	0.503	2	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(NCoHH)(COO)(H)	C(CCHN)(OCo)(O)	H(CCCN)	C(CC[6a]HH)(NCoHH)(COO)(H)	C(CCHN)(OCo)(O)	H(CCCN)	107.3579	0.487	7	107.3579	0.237	7	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(NCuCH)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	C(CC[6a]HH)(NCuCH)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	107.5970	1.798	4	107.5970	3.234	4	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(NCuHH)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	C(CC[6a]HH)(NCuHH)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	106.9917	0.864	9	106.9917	0.746	9	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(NH3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]HH)(NH3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.1446	0.824	8	108.1446	0.679	8	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(NH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CC[6a]HH)(NH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.4337	0.985	39	108.4337	0.969	39	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(NNiHH)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	C(CC[6a]HH)(NNiHH)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	106.9255	0.870	12	106.9255	0.757	12	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(NOsCH)(COO)(H)	C(CCHN)(OOs)(O)	H(CCCN)	C(CC[6a]HH)(NOsCH)(COO)(H)	C(CCHN)(OOs)(O)	H(CCCN)	106.0710	0.000	1	106.0710	0.000	1	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(NPdCC)(COO)(H)	C(CCHN)(OPd)(O)	H(CCCN)	C(CC[6a]HH)(NPdCC)(COO)(H)	C(CCHN)(OPd)(O)	H(CCCN)	107.7680	1.894	2	107.7680	3.586	2	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(NPdHH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]HH)(NPdHH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.6940	0.000	1	108.6940	0.000	1	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HH)(NRuHH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CC[6a]HH)(NRuHH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	109.1930	0.000	1	109.1930	0.000	1	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HO)(NH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CC[6a]HO)(NH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.2680	0.000	1	108.2680	0.000	1	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(NH3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CH3)(NH3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	110.4805	1.445	2	110.4805	2.087	2	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(NH3)(COO)(H)	C(CCHN)(OCo)(O)	H(CCCN)	C(CH3)(NH3)(COO)(H)	C(CCHN)(OCo)(O)	H(CCCN)	108.5990	0.000	1	108.5990	0.000	1	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(NH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CH3)(NH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.6935	0.684	19	108.6935	0.468	19	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CH3)(NH3)(COO)(H)	C(CCHN)(OZn)(O)	H(CCCN)	C(CH3)(NH3)(COO)(H)	C(CCHN)(OZn)(O)	H(CCCN)	108.6255	0.357	2	108.6255	0.128	2	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CHHO)(NH3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CHHO)(NH3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.5130	0.000	1	108.5130	0.000	1	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CHHO)(NH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CHHO)(NH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.8367	1.386	11	108.8367	1.921	11	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CHHO)(NH3)(COO)(H)	C(CCHN)(ORe)(O)	H(CCCN)	C(CHHO)(NH3)(COO)(H)	C(CCHN)(ORe)(O)	H(CCCN)	109.5380	0.000	1	109.5380	0.000	1	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CHHP)(NH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CHHP)(NH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	106.1520	0.000	1	106.1520	0.000	1	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CHHS)(NH3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(CHHS)(NH3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.4890	0.000	1	107.4890	0.000	1	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CHHS)(NH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CHHS)(NH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	107.8750	1.010	34	107.8750	1.021	34	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CSeHH)(NH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(CSeHH)(NH3)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	107.8960	0.000	1	107.8960	0.000	1	108.2947	1.667	320	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:S-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CCHH)(SO3)(COO)(H)	C(CCHS)(OC)(O)	H(CCCS)	C(CCHH)(SO3)(COO)(H)	C(CCHS)(OC)(O)	H(CCCS)	107.4097	0.358	3	107.4097	0.128	3	107.8260	0.779	4	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C-4:S-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]CH)(SC[6a]OO)(COO)(H)	C(CCHS)(OC)(O)	H(CCCS)	C(CC[6a]CH)(SC[6a]OO)(COO)(H)	C(CCHS)(OC)(O)	H(CCCS)	109.0750	0.000	1	109.0750	0.000	1	107.8260	0.779	4	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[6]-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[3]C[3]2H)(C[6]C[6]2H)(COO)(H)	C(CC[3]C[6]H)(OH)(O)	H(CC[3]C[6]C)	C(C[3]C[3]2H)(C[6]C[6]2H)(COO)(H)	C(CC[3]C[6]H)(OH)(O)	H(CC[3]C[6]C)	107.8790	0.000	1	107.8790	0.000	1	107.8790	0.000	1	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[3]C[3]2H)(NH3)(COO)(H)	C(CC[3]HN)(OH)(O)	H(CC[3]CN)	C(C[3]C[3]2H)(NH3)(COO)(H)	C(CC[3]HN)(OH)(O)	H(CC[3]CN)	108.1690	0.000	1	108.1690	0.000	1	108.1690	0.000	1	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[3x6]C[6,6]3)(CCHH)(COO)(H)	C(CC[3x6]CH)(OC)(O)	H(CC[3x6]CC)	C(C[3x6]C[6,6]3)(CCHH)(COO)(H)	C(CC[3x6]CH)(OC)(O)	H(CC[3x6]CC)	107.8310	0.000	1	107.8310	0.000	1	107.8310	0.000	1	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[5,5,6]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5,5,6]C[5,5,6]C[5,6]2)(CH3)(COO)(H)	C(CC[5,5,6]CH)(OH)(O)	H(CC[5,5,6]CC)	C(C[5,5,6]C[5,5,6]C[5,6]2)(CH3)(COO)(H)	C(CC[5,5,6]CH)(OH)(O)	H(CC[5,5,6]CC)	108.8730	0.000	1	108.8730	0.000	1	108.8730	0.000	1	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(COO)(H)	C(CC[5,6]CH)(OH)(O)	H(CC[5,6]CC)	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(COO)(H)	C(CC[5,6]CH)(OH)(O)	H(CC[5,6]CC)	106.0200	0.093	2	106.0200	0.009	2	106.0200	0.009	2	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,5]C[5]H)(CCHH)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5,5]C[5]H)(CCHH)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	108.6060	0.000	1	108.6060	0.000	1	108.0164	1.023	43	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	109.3310	0.000	1	109.3310	0.000	1	108.0164	1.023	43	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C(CC[5]CH)(OH)(O)	H(CC[5]CC)	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C(CC[5]CH)(OH)(O)	H(CC[5]CC)	108.9426	0.748	5	108.9426	0.560	5	108.0164	1.023	43	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C(CC[5]CH)(OH)(O)	H(CC[5]CC)	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C(CC[5]CH)(OH)(O)	H(CC[5]CC)	108.0960	0.493	7	108.0960	0.243	7	108.0164	1.023	43	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]2H)(CCHH)(COO)(H)	C(CC[5]CH)(OH)(O)	H(CC[5]CC)	C(C[5]C[5,6a]2H)(CCHH)(COO)(H)	C(CC[5]CH)(OH)(O)	H(CC[5]CC)	107.2040	0.000	1	107.2040	0.000	1	108.0164	1.023	43	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[5]N)(CHHN)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5,6a]C[5]N)(CHHN)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	108.4010	0.000	1	108.4010	0.000	1	108.0164	1.023	43	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	105.7920	0.000	1	105.7920	0.000	1	108.0164	1.023	43	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	107.6637	0.511	3	107.6637	0.261	3	108.0164	1.023	43	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2Fe)(CCHH)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5]2Fe)(CCHH)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	107.0790	1.817	3	107.0790	3.301	3	108.0164	1.023	43	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2Fe)(CCHH)(COO)(H)	C(CC[5]CH)(OH)(O)	H(CC[5]CC)	C(C[5]C[5]2Fe)(CCHH)(COO)(H)	C(CC[5]CH)(OH)(O)	H(CC[5]CC)	108.2237	0.652	3	108.2237	0.426	3	108.0164	1.023	43	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2H)(CCCH)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5]2H)(CCCH)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	106.9900	0.000	1	106.9900	0.000	1	108.0164	1.023	43	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2H)(CCCH)(COO)(H)	C(CC[5]CH)(OH)(O)	H(CC[5]CC)	C(C[5]C[5]2H)(CCCH)(COO)(H)	C(CC[5]CH)(OH)(O)	H(CC[5]CC)	105.3190	0.000	1	105.3190	0.000	1	108.0164	1.023	43	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2H)(CCHH)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5]2H)(CCHH)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	109.0280	0.000	2	109.0280	0.000	2	108.0164	1.023	43	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2H)(CH3)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5]2H)(CH3)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	107.6080	0.028	2	107.6080	0.001	2	108.0164	1.023	43	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2H)(CHHO)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5]2H)(CHHO)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	109.3780	0.000	1	109.3780	0.000	1	108.0164	1.023	43	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	107.9675	0.554	2	107.9675	0.307	2	108.0164	1.023	43	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]N[5]H)(CF3)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5]N[5]H)(CF3)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	106.4920	0.000	1	106.4920	0.000	1	108.0164	1.023	43	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]O[5]H)(CH3)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[5]O[5]H)(CH3)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	108.1882	0.214	4	108.1882	0.046	4	108.0164	1.023	43	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]O[5]H)(CH3)(COO)(H)	C(CC[5]CH)(OH)(O)	H(CC[5]CC)	C(C[5]C[5]O[5]H)(CH3)(COO)(H)	C(CC[5]CH)(OH)(O)	H(CC[5]CC)	108.6980	0.000	1	108.6980	0.000	1	108.0164	1.023	43	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[6a]N[5]2)(CH3)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	C(C[5]C[6a]N[5]2)(CH3)(COO)(H)	C(CC[5]CH)(OC)(O)	H(CC[5]CC)	108.1260	0.185	2	108.1260	0.034	2	108.0164	1.023	43	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[5]-4:C[6]-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(COO)(H)	C(CC[5]C[6]H)(OC)(O)	H(CC[5]C[6]C)	C(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(COO)(H)	C(CC[5]C[6]H)(OC)(O)	H(CC[5]C[6]C)	107.4290	0.000	1	107.4290	0.000	1	107.4290	0.000	1	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[5]-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2Mn)(NH3)(COO)(H)	C(CC[5]HN)(OH)(O)	H(CC[5]CN)	C(C[5]C[5]2Mn)(NH3)(COO)(H)	C(CC[5]HN)(OH)(O)	H(CC[5]CN)	108.9590	0.000	1	108.9590	0.000	1	108.8855	0.011	2	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[5]-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[5]C[5]2Re)(NH3)(COO)(H)	C(CC[5]HN)(OH)(O)	H(CC[5]CN)	C(C[5]C[5]2Re)(NH3)(COO)(H)	C(CC[5]HN)(OH)(O)	H(CC[5]CN)	108.8120	0.000	1	108.8120	0.000	1	108.8855	0.011	2	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6,6]C[5,6,6]C[3x6]H)(CH3)(COO)(H)	C(CC[6,6]CH)(OC)(O)	H(CC[6,6]CC)	C(C[6,6]C[5,6,6]C[3x6]H)(CH3)(COO)(H)	C(CC[6,6]CH)(OC)(O)	H(CC[6,6]CC)	109.4490	0.000	1	109.4490	0.000	1	109.4490	0.000	1	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:N-2:H-1:	C-4:	C(C[6]C[6,6]C[6]H)(CCCH)(CHN)(H)	C(CC[6]CH)(NO)(H)	H(CC[6]CC)	C(C[6]C[6,6]C[6]H)(CCCH)(CHN)(H)	C(CC[6]CH)(NO)(H)	H(CC[6]CC)	105.8895	0.303	2	105.8895	0.092	2	105.8895	0.092	2	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6]C[6]H)(CH3)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	C(C[6]C[6,6]C[6]H)(CH3)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	107.8810	0.000	1	107.8810	0.000	1	108.0437	0.928	24	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6]O[6]H)(CH3)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	C(C[6]C[6,6]O[6]H)(CH3)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	106.7510	0.000	1	106.7510	0.000	1	108.0437	0.928	24	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6,6a]C[6]H)(CCHH)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	C(C[6]C[6,6a]C[6]H)(CCHH)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	107.9720	0.000	1	107.9720	0.000	1	108.0437	0.928	24	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2H)(CCHH)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	C(C[6]C[6]2H)(CCHH)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	108.0080	1.489	2	108.0080	2.218	2	108.0437	0.928	24	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2H)(CC[6a]HO)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	C(C[6]C[6]2H)(CC[6a]HO)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	107.9630	0.000	1	107.9630	0.000	1	108.0437	0.928	24	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2H)(CH3)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	C(C[6]C[6]2H)(CH3)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	108.7670	0.000	1	108.7670	0.000	1	108.0437	0.928	24	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2H)(CH3)(COO)(H)	C(CC[6]CH)(OH)(O)	H(CC[6]CC)	C(C[6]C[6]2H)(CH3)(COO)(H)	C(CC[6]CH)(OH)(O)	H(CC[6]CC)	108.0562	0.713	9	108.0562	0.508	9	108.0437	0.928	24	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]2H)(CHHO)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	C(C[6]C[6]2H)(CHHO)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	108.9760	0.000	1	108.9760	0.000	1	108.0437	0.928	24	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]N[6]H)(CCHH)(COO)(H)	C(CC[6]CH)(OH)(O)	H(CC[6]CC)	C(C[6]C[6]N[6]H)(CCHH)(COO)(H)	C(CC[6]CH)(OH)(O)	H(CC[6]CC)	108.6260	0.000	1	108.6260	0.000	1	108.0437	0.928	24	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]N[6]H)(CC[6a]HH)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	C(C[6]C[6]N[6]H)(CC[6a]HH)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	108.7760	0.000	1	108.7760	0.000	1	108.0437	0.928	24	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]O[6]C)(CH3)(COO)(H)	C(CC[6]CH)(OC[6])(O)	H(CC[6]CC)	C(C[6]C[6]O[6]C)(CH3)(COO)(H)	C(CC[6]CH)(OC[6])(O)	H(CC[6]CC)	104.9250	0.000	1	104.9250	0.000	1	108.0437	0.928	24	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]O[6]H)(CCHH)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	C(C[6]C[6]O[6]H)(CCHH)(COO)(H)	C(CC[6]CH)(OC)(O)	H(CC[6]CC)	108.3100	0.000	1	108.3100	0.000	1	108.0437	0.928	24	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]O[6]H)(CH3)(COO)(H)	C(CC[6]CH)(OC[6a])(O)	H(CC[6]CC)	C(C[6]C[6]O[6]H)(CH3)(COO)(H)	C(CC[6]CH)(OC[6a])(O)	H(CC[6]CC)	109.1440	0.000	1	109.1440	0.000	1	108.0437	0.928	24	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]O[6]H)(CH3)(COO)(H)	C(CC[6]CH)(OH)(O)	H(CC[6]CC)	C(C[6]C[6]O[6]H)(CH3)(COO)(H)	C(CC[6]CH)(OH)(O)	H(CC[6]CC)	108.2175	0.015	2	108.2175	0.000	2	108.0437	0.928	24	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NC[5]HH)(CCCH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(NC[5]HH)(CCCH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.0450	0.000	1	108.0450	0.000	1	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NC[6a]PdH)(CCHP)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(NC[6a]PdH)(CCHP)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.3763	0.813	3	108.3763	0.661	3	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NCaHH)(CH3)(COO)(H)	C(CCHN)(OCa)(O)	H(CCCN)	C(NCaHH)(CH3)(COO)(H)	C(CCHN)(OCa)(O)	H(CCCN)	109.4660	0.000	1	109.4660	0.000	1	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NCoCC)(CCHH)(COO)(H)	C(CCHN)(OCo)(O)	H(CCCN)	C(NCoCC)(CCHH)(COO)(H)	C(CCHN)(OCo)(O)	H(CCCN)	106.7760	0.000	1	106.7760	0.000	1	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NCoCC)(CH3)(COO)(H)	C(CCHN)(OCo)(O)	H(CCCN)	C(NCoCC)(CH3)(COO)(H)	C(CCHN)(OCo)(O)	H(CCCN)	106.2060	0.000	1	106.2060	0.000	1	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NCoCH)(CCHH)(COO)(H)	C(CCHN)(OCo)(O)	H(CCCN)	C(NCoCH)(CCHH)(COO)(H)	C(CCHN)(OCo)(O)	H(CCCN)	109.2861	1.221	11	109.2861	1.492	11	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NCoCH)(CH3)(COO)(H)	C(CCHN)(OCo)(O)	H(CCCN)	C(NCoCH)(CH3)(COO)(H)	C(CCHN)(OCo)(O)	H(CCCN)	105.8047	2.508	4	105.8047	6.291	4	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NCoCH)(CHHN)(COO)(H)	C(CCHN)(OCo)(O)	H(CCCN)	C(NCoCH)(CHHN)(COO)(H)	C(CCHN)(OCo)(O)	H(CCCN)	104.8020	0.000	1	104.8020	0.000	1	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NCoHH)(CCCH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(NCoHH)(CCCH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	109.5120	0.000	1	109.5120	0.000	1	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NCoHH)(CCCH)(COO)(H)	C(CCHN)(OCo)(O)	H(CCCN)	C(NCoHH)(CCCH)(COO)(H)	C(CCHN)(OCo)(O)	H(CCCN)	106.0954	2.337	5	106.0954	5.463	5	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NCoHH)(CCCS)(COO)(H)	C(CCHN)(OCo)(O)	H(CCCN)	C(NCoHH)(CCCS)(COO)(H)	C(CCHN)(OCo)(O)	H(CCCN)	110.2437	0.260	3	110.2437	0.068	3	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NCoHH)(CCHH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(NCoHH)(CCHH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.2745	1.183	2	108.2745	1.399	2	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NCoHH)(CCHH)(COO)(H)	C(CCHN)(OCo)(O)	H(CCCN)	C(NCoHH)(CCHH)(COO)(H)	C(CCHN)(OCo)(O)	H(CCCN)	107.6193	1.286	7	107.6193	1.653	7	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NCoHH)(CH3)(COO)(H)	C(CCHN)(OCo)(O)	H(CCCN)	C(NCoHH)(CH3)(COO)(H)	C(CCHN)(OCo)(O)	H(CCCN)	104.9080	2.680	2	104.9080	7.182	2	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NCoHH)(CHHS)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(NCoHH)(CHHS)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	108.4482	0.500	5	108.4482	0.250	5	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NCuCH)(CCHH)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	C(NCuCH)(CCHH)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	108.4525	0.355	6	108.4525	0.126	6	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NCuHH)(CCCH)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	C(NCuHH)(CCCH)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	106.3650	0.000	1	106.3650	0.000	1	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NCuHH)(CCHH)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	C(NCuHH)(CCHH)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	107.1885	1.125	19	107.1885	1.266	19	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NCuHH)(CCHO)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	C(NCuHH)(CCHO)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	107.1070	0.290	2	107.1070	0.084	2	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NCuHH)(CHHO)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	C(NCuHH)(CHHO)(COO)(H)	C(CCHN)(OCu)(O)	H(CCCN)	107.5863	0.449	4	107.5863	0.201	4	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NFeCH)(CCHH)(COO)(H)	C(CCHN)(OFe)(O)	H(CCCN)	C(NFeCH)(CCHH)(COO)(H)	C(CCHN)(OFe)(O)	H(CCCN)	109.0700	0.628	2	109.0700	0.394	2	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NFeHH)(CCCH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(NFeHH)(CCCH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.9503	0.638	6	107.9503	0.407	6	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NHHW)(CH3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(NHHW)(CH3)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.1850	0.000	1	108.1850	0.000	1	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NIrHH)(CHHS)(COO)(H)	C(CCHN)(OIr)(O)	H(CCCN)	C(NIrHH)(CHHS)(COO)(H)	C(CCHN)(OIr)(O)	H(CCCN)	112.4600	0.000	1	112.4600	0.000	1	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NMnCC)(CH3)(COO)(H)	C(CCHN)(OMn)(O)	H(CCCN)	C(NMnCC)(CH3)(COO)(H)	C(CCHN)(OMn)(O)	H(CCCN)	106.4210	0.000	1	106.4210	0.000	1	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NMoCO)(CH3)(COO)(H)	C(CCHN)(OMo)(O)	H(CCCN)	C(NMoCO)(CH3)(COO)(H)	C(CCHN)(OMo)(O)	H(CCCN)	108.5860	0.806	2	108.5860	0.650	2	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NMoHH)(CHHS)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(NMoHH)(CHHS)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.9975	0.414	2	108.9975	0.171	2	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NNiCH)(CCHH)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	C(NNiCH)(CCHH)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	108.7296	0.367	8	108.7296	0.135	8	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NNiCH)(CH3)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	C(NNiCH)(CH3)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	108.3442	2.111	6	108.3442	4.455	6	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NNiHH)(CCCH)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	C(NNiHH)(CCCH)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	107.3660	0.000	1	107.3660	0.000	1	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NNiHH)(CCHH)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	C(NNiHH)(CCHH)(COO)(H)	C(CCHN)(ONi)(O)	H(CCCN)	105.8377	1.932	4	105.8377	3.733	4	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NPdCC)(CCHP)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(NPdCC)(CCHP)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.4630	0.000	1	107.4630	0.000	1	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NPdHH)(CHHS)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(NPdHH)(CHHS)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.0890	0.000	1	108.0890	0.000	1	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NPdHH)(CHHS)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(NPdHH)(CHHS)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	107.9940	0.000	1	107.9940	0.000	1	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NPtHH)(CCHH)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(NPtHH)(CCHH)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	107.5325	0.815	2	107.5325	0.665	2	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NPtHH)(CCHH)(COO)(H)	C(CCHN)(OPt)(O)	H(CCCN)	C(NPtHH)(CCHH)(COO)(H)	C(CCHN)(OPt)(O)	H(CCCN)	108.0842	1.480	6	108.0842	2.189	6	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NPtHH)(CH3)(COO)(H)	C(CCHN)(OPt)(O)	H(CCCN)	C(NPtHH)(CH3)(COO)(H)	C(CCHN)(OPt)(O)	H(CCCN)	106.8700	0.000	1	106.8700	0.000	1	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NPtHH)(CHHS)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(NPtHH)(CHHS)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	107.2310	0.419	2	107.2310	0.175	2	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NReHH)(CCCH)(COO)(H)	C(CCHN)(ORe)(O)	H(CCCN)	C(NReHH)(CCCH)(COO)(H)	C(CCHN)(ORe)(O)	H(CCCN)	107.5110	0.000	1	107.5110	0.000	1	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NReHH)(CCCS)(COO)(H)	C(CCHN)(ORe)(O)	H(CCCN)	C(NReHH)(CCCS)(COO)(H)	C(CCHN)(ORe)(O)	H(CCCN)	110.9385	0.620	2	110.9385	0.385	2	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NReHH)(CCHH)(COO)(H)	C(CCHN)(ORe)(O)	H(CCCN)	C(NReHH)(CCHH)(COO)(H)	C(CCHN)(ORe)(O)	H(CCCN)	108.5573	1.604	3	108.5573	2.573	3	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NReHH)(CHHO)(COO)(H)	C(CCHN)(ORe)(O)	H(CCCN)	C(NReHH)(CHHO)(COO)(H)	C(CCHN)(ORe)(O)	H(CCCN)	107.2518	0.912	4	107.2518	0.832	4	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NReHH)(CHHS)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(NReHH)(CHHS)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	108.0832	0.179	4	108.0832	0.032	4	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NReHH)(CHHS)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	C(NReHH)(CHHS)(COO)(H)	C(CCHN)(OH)(O)	H(CCCN)	107.7545	0.712	8	107.7545	0.508	8	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NReHH)(CHHS)(COO)(H)	C(CCHN)(ORe)(O)	H(CCCN)	C(NReHH)(CHHS)(COO)(H)	C(CCHN)(ORe)(O)	H(CCCN)	110.4500	0.189	3	110.4500	0.036	3	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NRuHH)(CCCH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	C(NRuHH)(CCCH)(COO)(H)	C(CCHN)(OC)(O)	H(CCCN)	115.4420	7.371	2	115.4420	54.330	2	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NRuHH)(CCHH)(COO)(H)	C(CCHN)(ORu)(O)	H(CCCN)	C(NRuHH)(CCHH)(COO)(H)	C(CCHN)(ORu)(O)	H(CCCN)	109.1610	0.860	4	109.1610	0.739	4	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NZnCH)(CH3)(COO)(H)	C(CCHN)(OZn)(O)	H(CCCN)	C(NZnCH)(CH3)(COO)(H)	C(CCHN)(OZn)(O)	H(CCCN)	108.7415	0.179	2	108.7415	0.032	2	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(NZnHH)(CCHH)(COO)(H)	C(CCHN)(OZn)(O)	H(CCCN)	C(NZnHH)(CCHH)(COO)(H)	C(CCHN)(OZn)(O)	H(CCCN)	107.4230	2.035	2	107.4230	4.141	2	108.0580	3.484	163	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	N[6]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(N[6]C[6]2Ni)(CCHH)(COO)(H)	C(CN[6]CH)(ONi)(O)	H(CN[6]CC)	C(N[6]C[6]2Ni)(CCHH)(COO)(H)	C(CN[6]CH)(ONi)(O)	H(CN[6]CC)	107.8560	0.000	1	107.8560	0.000	1	107.8560	0.000	1	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	P-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(PC[6a]2Pd)(CCHN)(COO)(H)	C(CCHP)(OC)(O)	H(CCCP)	C(PC[6a]2Pd)(CCHN)(COO)(H)	C(CCHP)(OC)(O)	H(CCCP)	108.5757	1.153	4	108.5757	1.329	4	108.4048	1.094	6	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	P-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(PC[6a]2Pd)(CC[6]HH)(COO)(H)	C(CCHP)(OC)(O)	H(CCCP)	C(PC[6a]2Pd)(CC[6]HH)(COO)(H)	C(CCHP)(OC)(O)	H(CCCP)	107.3110	0.000	1	107.3110	0.000	1	108.4048	1.094	6	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	P-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(PC[6a]3)(CCCH)(COO)(H)	C(CCHP)(OC)(O)	H(CCCP)	C(PC[6a]3)(CCCH)(COO)(H)	C(CCHP)(OC)(O)	H(CCCP)	108.8150	0.000	1	108.8150	0.000	1	108.4048	1.094	6	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	P-4:P-4:C-3:H-1:	C-4:N-2:O-1:	C-4:	C(PO3)2(CNO)(H)	C(CHPP)(NC)(O)	H(CCPP)	C(PO3)2(CNO)(H)	C(CHPP)(NC)(O)	H(CCPP)	105.8780	0.000	1	105.8780	0.000	1	105.8780	0.000	1	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	S-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(SCOO)(CH3)(COO)(H)	C(CCHS)(OC)(O)	H(CCCS)	C(SCOO)(CH3)(COO)(H)	C(CCHS)(OC)(O)	H(CCCS)	109.1950	0.000	1	109.1950	0.000	1	109.1950	0.000	1	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	Si-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(SiC[6a]3)(CH3)(COO)(H)	C(CSiCH)(OC)(O)	H(CSiCC)	C(SiC[6a]3)(CH3)(COO)(H)	C(CSiCH)(OC)(O)	H(CSiCC)	106.3225	1.623	2	106.3225	2.634	2	106.3633	1.322	3	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:1:	4:	Si-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(SiC[6a]CH)(CH3)(COO)(H)	C(CSiCH)(OC)(O)	H(CSiCC)	C(SiC[6a]CH)(CH3)(COO)(H)	C(CSiCH)(OC)(O)	H(CSiCC)	106.4450	0.000	1	106.4450	0.000	1	106.3633	1.322	3	108.0597	2.667	751	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:2:	4:	C-4:C-4:C-3:H-1:	C-4:N-2:O-2:	C-4:	C(CC[6a]CH)(CCHH)(CNO)(H)	C(CCCH)(NS)(OC)	H(CC3)	C(CC[6a]CH)(CCHH)(CNO)(H)	C(CCCH)(NS)(OC)	H(CC3)	109.1100	0.000	1	109.1100	0.000	1	108.4020	0.899	3	105.2285	19.244	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:2:	4:	C-4:C-4:C-3:H-1:	C-4:N-2:O-2:	C-4:	C(CC[6a]HO)(CH3)(CNO)(H)	C(CCCH)(NS)(OC)	H(CC3)	C(CC[6a]HO)(CH3)(CNO)(H)	C(CCCH)(NS)(OC)	H(CC3)	108.0480	1.022	2	108.0480	1.045	2	108.4020	0.899	3	105.2285	19.244	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:2:	4:	C-4:C-4:C-3:H-1:	C-4:O-2:O-2:	C-4:	C(CH3)2(COO)(H)	C(CCCH)(OMg)2	H(CC3)	C(CH3)2(COO)(H)	C(CCCH)(OMg)2	H(CC3)	100.4471	6.152	2	100.4471	37.842	2	100.4471	37.842	2	105.2285	19.244	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:2:	4:	C-4:C-4:C-3:H-1:	C-4:S-2:S-2:	C-4:	C(CH3)2(CSS)(H)	C(CCCH)(SCo)2	H(CC3)	C(CH3)2(CSS)(H)	C(CCCH)(SCo)2	H(CC3)	104.4100	0.000	1	104.4100	0.000	1	104.4100	0.000	1	105.2285	19.244	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:2:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-2:	C-4:	C(CCHH)(NH3)(COO)(H)	C(CCHN)(ONb)(OC)	H(CCCN)	C(CCHH)(NH3)(COO)(H)	C(CCHN)(ONb)(OC)	H(CCCN)	108.9060	0.000	1	108.9060	0.000	1	107.5660	1.357	3	105.2285	19.244	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:2:	4:	C-4:N-4:C-3:H-1:	C-4:O-2:O-2:	C-4:	C(CC[6a]HH)(NNiHH)(COO)(H)	C(CCHN)(ONi)2	H(CCCN)	C(CC[6a]HH)(NNiHH)(COO)(H)	C(CCHN)(ONi)2	H(CCCN)	106.8960	0.146	2	106.8960	0.021	2	107.5660	1.357	3	105.2285	19.244	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:2:2:	4:	N-4:C-4:C-3:H-1:	C-4:O-2:O-2:	C-4:	C(NCuHH)(CCHH)(COO)(H)	C(CCHN)(OCu)(OH)	H(CCCN)	C(NCuHH)(CCHH)(COO)(H)	C(CCHN)(OCu)(OH)	H(CCCN)	99.0764	0.000	1	99.0764	0.000	1	99.0764	0.000	1	105.2285	19.244	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	B-4:C-4:C-3:H-1:	C-4:N-3:H-1:	C-4:	C(BC[6a]2C)(CH3)(CHN)(H)	C(CBCH)(NCC)(H)	H(CBCC)	C(BC[6a]2C)(CH3)(CHN)(H)	C(CBCH)(NCC)(H)	H(CBCC)	106.4610	0.000	1	106.4610	0.000	1	106.4610	0.000	1	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:F-1:	C-4:	C(CC[6a]HO)(CCHH)(CCF)(H)	C(CCCH)(CCH)(F)	H(CC3)	C(CC[6a]HO)(CCHH)(CCF)(H)	C(CCCH)(CCH)(F)	H(CC3)	107.8300	0.000	1	107.8300	0.000	1	107.8300	0.000	1	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCCH)(CCHH)(CCH)(H)	C(CCCH)(CCC)(H)	H(CC3)	C(CCCH)(CCHH)(CCH)(H)	C(CCCH)(CCC)(H)	H(CC3)	108.7320	0.000	1	108.7320	0.000	1	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCCH)(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CCCH)(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	107.8837	0.493	6	107.8837	0.243	6	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	107.7458	1.060	30	107.7458	1.123	30	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	100.5240	0.000	1	100.5240	0.000	1	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCCH)(CHHO)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CCCH)(CHHO)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	107.7790	0.000	1	107.7790	0.000	1	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCCN)(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CCCN)(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	107.4390	0.000	1	107.4390	0.000	1	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCCN)(CHHO)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CCCN)(CHHO)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	104.8255	1.644	2	104.8255	2.703	2	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCCO)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CCCO)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	107.4195	0.964	2	107.4195	0.929	2	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCCO)(CH3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CCCO)(CH3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	107.6775	1.442	2	107.6775	2.079	2	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CCHO)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CCHH)(CCHO)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	107.4885	0.313	2	107.4885	0.098	2	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CF3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CCHH)(CF3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	106.9440	0.000	1	106.9440	0.000	1	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CCC)(H)	H(CC3)	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CCC)(H)	H(CC3)	108.7075	0.737	13	108.7075	0.543	13	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	108.0670	0.805	7	108.0670	0.648	7	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	108.2757	0.165	3	108.2757	0.027	3	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(CHHO)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CCHH)(CHHO)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	108.1605	0.303	2	108.1605	0.092	2	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCHN)(CC3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CCHN)(CC3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	105.1250	0.000	1	105.1250	0.000	1	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCHN)(CH3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CCHN)(CH3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	107.1910	0.000	1	107.1910	0.000	1	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCHN)(CHHS)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CCHN)(CHHS)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	107.7200	0.000	1	107.7200	0.000	1	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCC)(H)	H(CC3)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCC)(H)	H(CC3)	108.9658	0.860	9	108.9658	0.740	9	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	108.0227	0.778	22	108.0227	0.605	22	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	107.5286	0.837	10	107.5286	0.700	10	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[4]CH)(CCCO)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CC[4]CH)(CCCO)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	107.3550	0.000	1	107.3550	0.000	1	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5]CH)(CH3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CC[5]CH)(CH3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	106.6530	0.130	2	106.6530	0.017	2	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5]HH)(CC3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CC[5]HH)(CC3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	106.2678	1.116	4	106.2678	1.245	4	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5]HH)(CH3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CC[5]HH)(CH3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	108.2940	0.000	1	108.2940	0.000	1	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5]HO)(CF3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CC[5]HO)(CF3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	106.6900	0.000	1	106.6900	0.000	1	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5]HO)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CC[5]HO)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	107.6291	0.890	8	107.6291	0.793	8	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[5a]HN)(CH3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CC[5a]HN)(CH3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	108.1940	0.966	2	108.1940	0.933	2	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6]HO)(CCCH)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CC[6]HO)(CCCH)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	107.4660	0.000	1	107.4660	0.000	1	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6]HO)(CH3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CC[6]HO)(CH3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	107.2390	0.000	1	107.2390	0.000	1	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6]HO)(CH3)(CCH)(H)	C(CCCH)(CHN)(H)	H(CC3)	C(CC[6]HO)(CH3)(CCH)(H)	C(CCCH)(CHN)(H)	H(CC3)	106.6582	1.335	4	106.6582	1.783	4	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]CH)(CH3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CC[6a]CH)(CH3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	108.2220	0.000	1	108.2220	0.000	1	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]CN)(CC[6a]HO)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CC[6a]CN)(CC[6a]HO)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	106.4730	0.000	1	106.4730	0.000	1	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]CN)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CC[6a]CN)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	107.0940	0.000	1	107.0940	0.000	1	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]CO)(CC[6a]HO)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CC[6a]CO)(CC[6a]HO)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	107.6720	0.000	1	107.6720	0.000	1	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]CO)(CH3)(CCH)(H)	C(CCCH)(CHN)(H)	H(CC3)	C(CC[6a]CO)(CH3)(CCH)(H)	C(CCCH)(CHN)(H)	H(CC3)	107.1860	0.000	1	107.1860	0.000	1	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HH)(CCCH)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CC[6a]HH)(CCCH)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	104.3870	0.000	1	104.3870	0.000	1	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HN)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CC[6a]HN)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	106.4625	1.215	4	106.4625	1.477	4	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HN)(CH3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CC[6a]HN)(CH3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	109.3155	0.084	2	109.3155	0.007	2	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HO)(CCCH)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CC[6a]HO)(CCCH)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	106.5410	0.000	1	106.5410	0.000	1	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HO)(CCHH)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CC[6a]HO)(CCHH)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	108.2550	0.168	3	108.2550	0.028	3	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HO)(CH3)(CCH)(H)	C(CCCH)(CCC)(H)	H(CC3)	C(CC[6a]HO)(CH3)(CCH)(H)	C(CCCH)(CCC)(H)	H(CC3)	108.2523	0.702	4	108.2523	0.493	4	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HO)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CC[6a]HO)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	107.0365	0.115	2	107.0365	0.013	2	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HO)(CH3)(CCH)(H)	C(CCCH)(CSiC)(H)	H(CC3)	C(CC[6a]HO)(CH3)(CCH)(H)	C(CCCH)(CSiC)(H)	H(CC3)	108.9500	0.000	1	108.9500	0.000	1	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CH3)2(CCH)(H)	C(CCCH)(CCC)(H)	H(CC3)	C(CH3)2(CCH)(H)	C(CCCH)(CCC)(H)	H(CC3)	108.3980	0.000	1	108.3980	0.000	1	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CH3)2(CCH)(H)	C(CCCH)(CCN)(H)	H(CC3)	C(CH3)2(CCH)(H)	C(CCCH)(CCN)(H)	H(CC3)	108.7980	0.030	2	108.7980	0.001	2	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CH3)2(CCH)(H)	C(CCCH)(CSiS)(H)	H(CC3)	C(CH3)2(CCH)(H)	C(CCCH)(CSiS)(H)	H(CC3)	109.1020	0.156	2	109.1020	0.024	2	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CHHN)(CH3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CHHN)(CH3)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	107.2755	1.771	2	107.2755	3.138	2	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CHHO)(CH3)(CCH)(H)	C(CCCH)(CCC)(H)	H(CC3)	C(CHHO)(CH3)(CCH)(H)	C(CCCH)(CCC)(H)	H(CC3)	108.3995	1.409	2	108.3995	1.986	2	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CHHO)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CHHO)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	108.7823	2.972	3	108.7823	8.830	3	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CN[5]CH)(CCHH)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CN[5]CH)(CCHH)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	108.4230	0.225	2	108.4230	0.051	2	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CN[5]HH)(CCHH)(CCH)(H)	C(CCCH)(CCC)(H)	H(CC3)	C(CN[5]HH)(CCHH)(CCH)(H)	C(CCCH)(CCC)(H)	H(CC3)	108.8590	0.000	1	108.8590	0.000	1	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CSiCO)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	C(CSiCO)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	H(CC3)	108.4700	0.000	1	108.4700	0.000	1	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CSiHH)(CCCO)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	C(CSiHH)(CCCO)(CCH)(H)	C(CCCH)(CHH)(H)	H(CC3)	107.8130	0.000	1	107.8130	0.000	1	107.7894	1.594	183	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:I-1:	C-4:	C(CCHH)(CH3)(CCI)(H)	C(CCCH)(CHH)(I)	H(CC3)	C(CCHH)(CH3)(CCI)(H)	C(CCCH)(CHH)(I)	H(CC3)	106.8370	0.288	4	106.8370	0.083	4	106.8370	0.083	4	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:O-1:	C-4:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCH)(O)	H(CC3)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCH)(O)	H(CC3)	107.8690	0.730	3	107.8690	0.532	3	107.4383	3.092	12	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:O-1:	C-4:	C(CCHN)(CH3)(CCO)(H)	C(CCCH)(CCC)(O)	H(CC3)	C(CCHN)(CH3)(CCO)(H)	C(CCCH)(CCC)(O)	H(CC3)	108.2240	1.467	2	108.2240	2.151	2	107.4383	3.092	12	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:O-1:	C-4:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCH)(O)	H(CC3)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCH)(O)	H(CC3)	107.5067	0.250	3	107.5067	0.062	3	107.4383	3.092	12	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:O-1:	C-4:	C(CCHS)(CH3)(CCO)(H)	C(CCCH)(CCH)(O)	H(CC3)	C(CCHS)(CH3)(CCO)(H)	C(CCCH)(CCH)(O)	H(CC3)	108.0270	0.000	1	108.0270	0.000	1	107.4383	3.092	12	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:O-1:	C-4:	C(CC[5]HH)(CH3)(CCO)(H)	C(CCCH)(CCH)(O)	H(CC3)	C(CC[5]HH)(CH3)(CCO)(H)	C(CCCH)(CCH)(O)	H(CC3)	107.0400	0.000	1	107.0400	0.000	1	107.4383	3.092	12	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:O-1:	C-4:	C(CC[6a]CH)(CH3)(CCO)(H)	C(CCCH)(CNO)(O)	H(CC3)	C(CC[6a]CH)(CH3)(CCO)(H)	C(CCCH)(CNO)(O)	H(CC3)	109.2040	0.000	1	109.2040	0.000	1	107.4383	3.092	12	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:O-1:	C-4:	C(CC[6a]ClH)(CCHH)(CCO)(H)	C(CCCH)(CCH)(O)	H(CC3)	C(CC[6a]ClH)(CCHH)(CCO)(H)	C(CCCH)(CCH)(O)	H(CC3)	102.4140	0.000	1	102.4140	0.000	1	107.4383	3.092	12	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:H-1:	C-4:	C(CC[6a]CO)(CH3)(CHN)(H)	C(CCCH)(NCO)(H)	H(CC3)	C(CC[6a]CO)(CH3)(CHN)(H)	C(CCCH)(NCO)(H)	H(CC3)	106.7160	0.000	2	106.7160	0.000	2	107.5235	0.869	4	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:H-1:	C-4:	C(CC[6a]HO)(CH3)(CHN)(H)	C(CCCH)(NCO)(H)	H(CC3)	C(CC[6a]HO)(CH3)(CHN)(H)	C(CCCH)(NCO)(H)	H(CC3)	108.3310	0.000	2	108.3310	0.000	2	107.5235	0.869	4	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCCH)(CH3)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CCCH)(CH3)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	107.8110	0.000	1	107.8110	0.000	1	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCCN)(CH3)(CNO)(H)	C(CCCH)(NCC)(O)	H(CC3)	C(CCCN)(CH3)(CNO)(H)	C(CCCH)(NCC)(O)	H(CC3)	108.2740	0.000	1	108.2740	0.000	1	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCCN)(CH3)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CCCN)(CH3)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	107.7100	0.000	1	107.7100	0.000	1	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CCHN)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CCHH)(CCHN)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	106.5200	0.000	1	106.5200	0.000	1	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CCHO)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CCHH)(CCHO)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	107.8040	0.434	2	107.8040	0.188	2	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CCHO)(CNO)(H)	C(CCCH)(NHH)(O)	H(CC3)	C(CCHH)(CCHO)(CNO)(H)	C(CCCH)(NHH)(O)	H(CC3)	108.2090	0.235	2	108.2090	0.055	2	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(NCC)(O)	H(CC3)	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(NCC)(O)	H(CC3)	110.0460	0.000	1	110.0460	0.000	1	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	107.4124	1.523	5	107.4124	2.319	5	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(CHHN)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CCHH)(CHHN)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	108.9810	0.000	1	108.9810	0.000	1	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)2(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CCHH)2(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	108.8035	0.129	4	108.8035	0.017	4	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)2(CNO)(H)	C(CCCH)(NHH)(O)	H(CC3)	C(CCHH)2(CNO)(H)	C(CCCH)(NHH)(O)	H(CC3)	108.3600	0.000	1	108.3600	0.000	1	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHO)(CH3)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CCHO)(CH3)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	109.0820	0.000	1	109.0820	0.000	1	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[5]HO)(CH3)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CC[5]HO)(CH3)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	108.5430	0.000	1	108.5430	0.000	1	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]CH)(CH3)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CC[6a]CH)(CH3)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	108.5670	0.277	2	108.5670	0.077	2	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]CO)(CH3)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CC[6a]CO)(CH3)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	109.1065	0.206	2	109.1065	0.042	2	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(CCCH)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CC[6a]HH)(CCCH)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	112.4930	0.000	1	112.4930	0.000	1	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(CH3)(CNO)(H)	C(CCCH)(NCC)(O)	H(CC3)	C(CC[6a]HH)(CH3)(CNO)(H)	C(CCCH)(NCC)(O)	H(CC3)	108.3080	0.000	1	108.3080	0.000	1	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(CHHN)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CC[6a]HH)(CHHN)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	109.6320	0.263	2	109.6320	0.069	2	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HN)(CCHO)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CC[6a]HN)(CCHO)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	108.8425	0.021	2	108.8425	0.000	2	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HN)(CH3)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CC[6a]HN)(CH3)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	107.1385	0.701	2	107.1385	0.491	2	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HO)(CH3)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CC[6a]HO)(CH3)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	108.5210	0.000	1	108.5210	0.000	1	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)2(CNO)(H)	C(CCCH)(NCC)(O)	H(CC3)	C(CH3)2(CNO)(H)	C(CCCH)(NCC)(O)	H(CC3)	105.3710	0.000	1	105.3710	0.000	1	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)2(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CH3)2(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	108.4531	0.526	9	108.4531	0.276	9	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)2(CNO)(H)	C(CCCH)(NHN)(O)	H(CC3)	C(CH3)2(CNO)(H)	C(CCCH)(NHN)(O)	H(CC3)	109.0772	0.233	5	109.0772	0.054	5	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)2(CNO)(H)	C(CCCH)(NHO)(O)	H(CC3)	C(CH3)2(CNO)(H)	C(CCCH)(NHO)(O)	H(CC3)	108.9583	0.442	3	108.9583	0.195	3	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)2(CNO)(H)	C(CCCH)(NHS)(O)	H(CC3)	C(CH3)2(CNO)(H)	C(CCCH)(NHS)(O)	H(CC3)	107.8480	0.305	3	107.8480	0.093	3	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CHHN)(CF3)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	C(CHHN)(CF3)(CNO)(H)	C(CCCH)(NCH)(O)	H(CC3)	108.5560	0.171	3	108.5560	0.029	3	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CN[5a]HH)(CH3)(CNO)(H)	C(CCCH)(NHH)(O)	H(CC3)	C(CN[5a]HH)(CH3)(CNO)(H)	C(CCCH)(NHH)(O)	H(CC3)	109.5145	0.059	2	109.5145	0.003	2	108.4832	1.124	61	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:Se-1:	C-4:	C(CCHH)(CCHO)(CSeN)(H)	C(CCCH)(NCC)(Se)	H(CC3)	C(CCHH)(CCHO)(CSeN)(H)	C(CCCH)(NCC)(Se)	H(CC3)	107.3680	0.000	1	107.3680	0.000	1	107.3680	0.000	1	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:N-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CCHH)(NCCH)(CCH)(H)	C(CCHN)(CCH)(H)	H(CCCN)	C(CCHH)(NCCH)(CCH)(H)	C(CCHN)(CCH)(H)	H(CCCN)	109.8610	0.000	1	109.8610	0.000	1	109.8610	0.000	1	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:N-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCCH)(NCHH)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CCCH)(NCHH)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	109.4850	0.000	1	109.4850	0.000	1	109.1157	2.195	111	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:N-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCCH)(NH3)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CCCH)(NH3)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	108.9972	0.643	11	108.9972	0.414	11	109.1157	2.195	111	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:N-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(NCHH)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CCHH)(NCHH)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	108.9560	1.312	5	108.9560	1.721	5	109.1157	2.195	111	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:N-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(NH3)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CCHH)(NH3)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	108.9620	1.163	27	108.9620	1.352	27	109.1157	2.195	111	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:N-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHH)(NH3)(CNO)(H)	C(CCHN)(NHH)(O)	H(CCCN)	C(CCHH)(NH3)(CNO)(H)	C(CCHN)(NHH)(O)	H(CCCN)	109.5690	0.624	2	109.5690	0.389	2	109.1157	2.195	111	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:N-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CCHO)(NH3)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CCHO)(NH3)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	108.2220	0.000	1	108.2220	0.000	1	109.1157	2.195	111	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:N-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[5a]HH)(NH3)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CC[5a]HH)(NH3)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	107.5683	2.016	4	107.5683	4.066	4	109.1157	2.195	111	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:N-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]2H)(NH3)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CC[6a]2H)(NH3)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	109.6830	0.000	1	109.6830	0.000	1	109.1157	2.195	111	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:N-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(NCuCH)(CNO)(H)	C(CCHN)(NCuC)(O)	H(CCCN)	C(CC[6a]HH)(NCuCH)(CNO)(H)	C(CCHN)(NCuC)(O)	H(CCCN)	107.1223	0.910	3	107.1223	0.829	3	109.1157	2.195	111	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:N-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(NCuHH)(CNO)(H)	C(CCHN)(NCuC)(O)	H(CCCN)	C(CC[6a]HH)(NCuHH)(CNO)(H)	C(CCHN)(NCuC)(O)	H(CCCN)	108.2735	1.059	2	108.2735	1.121	2	109.1157	2.195	111	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:N-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(NH3)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CC[6a]HH)(NH3)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	110.1516	1.139	14	110.1516	1.297	14	109.1157	2.195	111	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:N-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(NH3)(CNO)(H)	C(CCHN)(NHH)(O)	H(CCCN)	C(CC[6a]HH)(NH3)(CNO)(H)	C(CCHN)(NHH)(O)	H(CCCN)	109.9730	0.143	2	109.9730	0.020	2	109.1157	2.195	111	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:N-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(NNiCH)(CNO)(H)	C(CCHN)(NNiC)(O)	H(CCCN)	C(CC[6a]HH)(NNiCH)(CNO)(H)	C(CCHN)(NNiC)(O)	H(CCCN)	107.7425	1.678	2	107.7425	2.816	2	109.1157	2.195	111	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:N-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HH)(NTcHH)(CNO)(H)	C(CCHN)(NTcC)(O)	H(CCCN)	C(CC[6a]HH)(NTcHH)(CNO)(H)	C(CCHN)(NTcC)(O)	H(CCCN)	107.6350	0.000	1	107.6350	0.000	1	109.1157	2.195	111	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:N-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CC[6a]HO)(NH3)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CC[6a]HO)(NH3)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	109.3140	0.000	1	109.3140	0.000	1	109.1157	2.195	111	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:N-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(NH3)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CH3)(NH3)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	108.9949	1.779	27	108.9949	3.165	27	109.1157	2.195	111	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:N-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CH3)(NH3)(CNO)(H)	C(CCHN)(NHH)(O)	H(CCCN)	C(CH3)(NH3)(CNO)(H)	C(CCHN)(NHH)(O)	H(CCCN)	109.7030	0.000	1	109.7030	0.000	1	109.1157	2.195	111	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:N-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CHHO)(NH3)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(CHHO)(NH3)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	111.0794	1.570	5	111.0794	2.465	5	109.1157	2.195	111	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:N-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(CHHO)(NH3)(CNO)(H)	C(CCHN)(NHH)(O)	H(CCCN)	C(CHHO)(NH3)(CNO)(H)	C(CCHN)(NHH)(O)	H(CCCN)	108.9400	0.000	1	108.9400	0.000	1	109.1157	2.195	111	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:N-4:C-3:H-1:	C-4:O-3:O-1:	C-4:	C(CC[6a]HH)(NNiHH)(COO)(H)	C(CCHN)(ONi2)(O)	H(CCCN)	C(CC[6a]HH)(NNiHH)(COO)(H)	C(CCHN)(ONi2)(O)	H(CCCN)	107.1597	1.230	3	107.1597	1.512	3	107.1597	1.512	3	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C-4:S-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(CC[6a]HO)(SC3)(CCH)(H)	C(CCHS)(CHH)(H)	H(CCCS)	C(CC[6a]HO)(SC3)(CCH)(H)	C(CCHS)(CHH)(H)	H(CCCS)	106.8005	0.308	2	106.8005	0.095	2	106.8005	0.095	2	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[3]C[3]O[3]H)(CH3)(CCH)(H)	C(CC[3]CH)(CCH)(H)	H(CC[3]CC)	C(C[3]C[3]O[3]H)(CH3)(CCH)(H)	C(CC[3]CH)(CCH)(H)	H(CC[3]CC)	109.1970	0.000	1	109.1970	0.000	1	109.1970	0.000	1	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[3]C[3]2H)(CCCH)(CNO)(H)	C(CC[3]CH)(NC[6a]2)(O)	H(CC[3]CC)	C(C[3]C[3]2H)(CCCH)(CNO)(H)	C(CC[3]CH)(NC[6a]2)(O)	H(CC[3]CC)	109.3100	0.000	1	109.3100	0.000	1	109.0252	0.122	4	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[3]C[3]2H)(CC[6a]HH)(CNO)(H)	C(CC[3]CH)(NC[6a]H)(O)	H(CC[3]CC)	C(C[3]C[3]2H)(CC[6a]HH)(CNO)(H)	C(CC[3]CH)(NC[6a]H)(O)	H(CC[3]CC)	108.7230	0.000	2	108.7230	0.000	2	109.0252	0.122	4	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[3]C[3]2H)(CH3)(CNO)(H)	C(CC[3]CH)(NC[6a]2)(O)	H(CC[3]CC)	C(C[3]C[3]2H)(CH3)(CNO)(H)	C(CC[3]CH)(NC[6a]2)(O)	H(CC[3]CC)	109.3450	0.000	1	109.3450	0.000	1	109.0252	0.122	4	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:N-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[3]C[3]2H)(NCHH)(CCH)(H)	C(CC[3]HN)(CHH)(H)	H(CC[3]CN)	C(C[3]C[3]2H)(NCHH)(CCH)(H)	C(CC[3]HN)(CHH)(H)	H(CC[3]CN)	107.4870	0.703	2	107.4870	0.494	2	107.4870	0.494	2	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	107.6163	0.960	26	107.6163	0.922	26	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(CHH)(H)	H(CC[5]CC)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(CHH)(H)	H(CC[5]CC)	108.0638	0.398	5	108.0638	0.158	5	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6]N[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(CHH)(H)	H(CC[5]CC)	C(C[5]C[5,6]N[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(CHH)(H)	H(CC[5]CC)	106.6970	0.000	1	106.6970	0.000	1	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(CCH)(H)	C(CC[5]CH)(CCC)(H)	H(CC[5]CC)	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(CCH)(H)	C(CC[5]CH)(CCC)(H)	H(CC[5]CC)	107.5810	0.000	1	107.5810	0.000	1	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	111.4255	1.773	4	111.4255	3.142	4	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2C)(CCCH)(CCH)(H)	C(CC[5]CH)(CHO)(H)	H(CC[5]CC)	C(C[5]C[5]2C)(CCCH)(CCH)(H)	C(CC[5]CH)(CHO)(H)	H(CC[5]CC)	107.1075	0.030	2	107.1075	0.001	2	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2C)(CC[6a]HH)(CCH)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	C(C[5]C[5]2C)(CC[6a]HH)(CCH)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	107.0295	0.711	4	107.0295	0.506	4	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2C)(CF3)(CCH)(H)	C(CC[5]CH)(CC[6a]H)(H)	H(CC[5]CC)	C(C[5]C[5]2C)(CF3)(CCH)(H)	C(CC[5]CH)(CC[6a]H)(H)	H(CC[5]CC)	106.7280	0.000	1	106.7280	0.000	1	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2C)(CH3)(CCH)(H)	C(CC[5]CH)(CCO)(H)	H(CC[5]CC)	C(C[5]C[5]2C)(CH3)(CCH)(H)	C(CC[5]CH)(CCO)(H)	H(CC[5]CC)	108.7340	0.000	1	108.7340	0.000	1	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2H)(CCHH)(CCH)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	C(C[5]C[5]2H)(CCHH)(CCH)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	106.6890	0.092	2	106.6890	0.008	2	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2H)(CCHH)(CCH)(H)	C(CC[5]CH)(CHP)(H)	H(CC[5]CC)	C(C[5]C[5]2H)(CCHH)(CCH)(H)	C(CC[5]CH)(CHP)(H)	H(CC[5]CC)	108.4080	0.000	1	108.4080	0.000	1	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2H)(CC[6a]HO)(CCH)(H)	C(CC[5]CH)(CHH)(H)	H(CC[5]CC)	C(C[5]C[5]2H)(CC[6a]HO)(CCH)(H)	C(CC[5]CH)(CHH)(H)	H(CC[5]CC)	108.8320	0.000	1	108.8320	0.000	1	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2H)(CH3)(CCH)(H)	C(CC[5]CH)(CCC)(H)	H(CC[5]CC)	C(C[5]C[5]2H)(CH3)(CCH)(H)	C(CC[5]CH)(CCC)(H)	H(CC[5]CC)	108.0660	0.000	1	108.0660	0.000	1	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2H)(CH3)(CCH)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	C(C[5]C[5]2H)(CH3)(CCH)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	108.2560	0.000	1	108.2560	0.000	1	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2H)(CHHO)(CCH)(H)	C(CC[5]CH)(CHH)(H)	H(CC[5]CC)	C(C[5]C[5]2H)(CHHO)(CCH)(H)	C(CC[5]CH)(CHH)(H)	H(CC[5]CC)	108.0610	0.000	1	108.0610	0.000	1	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2Hf)(CC[5]CH)(CCH)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	C(C[5]C[5]2Hf)(CC[5]CH)(CCH)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	107.2300	0.274	2	107.2300	0.075	2	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2N)(CHHN)(CCH)(H)	C(CC[5]CH)(CC[6a]H)(H)	H(CC[5]CC)	C(C[5]C[5]2N)(CHHN)(CCH)(H)	C(CC[5]CH)(CC[6a]H)(H)	H(CC[5]CC)	107.6710	0.000	1	107.6710	0.000	1	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]2Zr)(CC[5]CH)(CCH)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	C(C[5]C[5]2Zr)(CC[5]CH)(CCH)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	107.0820	0.195	2	107.0820	0.038	2	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	108.1845	0.706	2	108.1845	0.499	2	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	C(CC[5]CH)(CHH)(H)	H(CC[5]CC)	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	C(CC[5]CH)(CHH)(H)	H(CC[5]CC)	107.5355	0.469	2	107.5355	0.220	2	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]N[5]C)(CH3)(CCH)(H)	C(CC[5]CH)(CHH)(H)	H(CC[5]CC)	C(C[5]C[5]N[5]C)(CH3)(CCH)(H)	C(CC[5]CH)(CHH)(H)	H(CC[5]CC)	109.0540	0.000	1	109.0540	0.000	1	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	105.4340	0.000	1	105.4340	0.000	1	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(CHH)(H)	H(CC[5]CC)	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(CHH)(H)	H(CC[5]CC)	106.6070	0.000	1	106.6070	0.000	1	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]O[5]C)(CCHH)(CCH)(H)	C(CC[5]CH)(CC[6a]H)(H)	H(CC[5]CC)	C(C[5]C[5]O[5]C)(CCHH)(CCH)(H)	C(CC[5]CH)(CC[6a]H)(H)	H(CC[5]CC)	107.2400	0.000	1	107.2400	0.000	1	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C(CC[5]CH)(CHH)(H)	H(CC[5]CC)	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C(CC[5]CH)(CHH)(H)	H(CC[5]CC)	108.4610	0.379	11	108.4610	0.144	11	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(CCC)(H)	H(CC[5]CC)	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(CCC)(H)	H(CC[5]CC)	109.2230	0.000	1	109.2230	0.000	1	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(CHH)(H)	H(CC[5]CC)	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(CHH)(H)	H(CC[5]CC)	108.1699	1.331	7	108.1699	1.772	7	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[5]O[5]H)(CHHO)(CCH)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	C(C[5]C[5]O[5]H)(CHHO)(CCH)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	107.9920	0.000	1	107.9920	0.000	1	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[6a]C[5]N[5])(CCHH)(CCH)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	C(C[5]C[6a]C[5]N[5])(CCHH)(CCH)(H)	C(CC[5]CH)(CCH)(H)	H(CC[5]CC)	107.8030	0.187	2	107.8030	0.035	2	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5]C[6a]C[5]O[5])(CH3)(CCH)(H)	C(CC[5]CH)(CHH)(H)	H(CC[5]CC)	C(C[5]C[6a]C[5]O[5])(CH3)(CCH)(H)	C(CC[5]CH)(CHH)(H)	H(CC[5]CC)	107.7770	1.089	2	107.7770	1.186	2	107.9306	1.486	89	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[5]C[5,6]C[5]H)(CH3)(CNO)(H)	C(CC[5]CH)(NCO)(O)	H(CC[5]CC)	C(C[5]C[5,6]C[5]H)(CH3)(CNO)(H)	C(CC[5]CH)(NCO)(O)	H(CC[5]CC)	108.7660	0.181	2	108.7660	0.033	2	107.4178	3.085	6	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[5]C[5,6a]C[5a]C[5])(CH3)(CNO)(H)	C(CC[5]CH)(NC[6a]H)(O)	H(CC[5]CC)	C(C[5]C[5,6a]C[5a]C[5])(CH3)(CNO)(H)	C(CC[5]CH)(NC[6a]H)(O)	H(CC[5]CC)	105.1935	0.112	2	105.1935	0.013	2	107.4178	3.085	6	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[5]C[5]N[5]H)(CH3)(CNO)(H)	C(CC[5]CH)(NCH)(O)	H(CC[5]CC)	C(C[5]C[5]N[5]H)(CH3)(CNO)(H)	C(CC[5]CH)(NCH)(O)	H(CC[5]CC)	108.2940	0.559	2	108.2940	0.312	2	107.4178	3.085	6	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6,6]C[5,6,6]C[6]2)(CH3)(CCH)(H)	C(CC[6,6]CH)(CHH)(H)	H(CC[6,6]CC)	C(C[6,6]C[5,6,6]C[6]2)(CH3)(CCH)(H)	C(CC[6,6]CH)(CHH)(H)	H(CC[6,6]CC)	106.7500	0.000	1	106.7500	0.000	1	106.7500	0.000	1	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:Br-1:	C-4:	C(C[6]C[6]2H)(CHHN)(CBrC)(H)	C(CC[6]CH)(CC[6a]H)(Br)	H(CC[6]CC)	C(C[6]C[6]2H)(CHHN)(CBrC)(H)	C(CC[6]CH)(CC[6a]H)(Br)	H(CC[6]CC)	107.3270	0.285	4	107.3270	0.081	4	107.3270	0.081	4	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[4,6]C[6]H)(CCCO)(CCH)(H)	C(CC[6]CH)(CCH)(H)	H(CC[6]CC)	C(C[6]C[4,6]C[6]H)(CCCO)(CCH)(H)	C(CC[6]CH)(CCH)(H)	H(CC[6]CC)	107.1950	0.000	1	107.1950	0.000	1	107.6987	1.575	20	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[5,6]C[6]H)(CH3)(CCH)(H)	C(CC[6]CH)(CCH)(H)	H(CC[6]CC)	C(C[6]C[5,6]C[6]H)(CH3)(CCH)(H)	C(CC[6]CH)(CCH)(H)	H(CC[6]CC)	107.6407	0.079	3	107.6407	0.006	3	107.6987	1.575	20	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6]C[6]H)(CH3)(CCH)(H)	C(CC[6]CH)(CCH)(H)	H(CC[6]CC)	C(C[6]C[6,6]C[6]H)(CH3)(CCH)(H)	C(CC[6]CH)(CCH)(H)	H(CC[6]CC)	107.9245	0.449	2	107.9245	0.202	2	107.6987	1.575	20	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6,6a]C[6]C)(CCHH)(CCH)(H)	C(CC[6]CH)(CCH)(H)	H(CC[6]CC)	C(C[6]C[6,6a]C[6]C)(CCHH)(CCH)(H)	C(CC[6]CH)(CCH)(H)	H(CC[6]CC)	107.8430	0.000	1	107.8430	0.000	1	107.6987	1.575	20	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2H)(CCHO)(CCH)(H)	C(CC[6]CH)(CCH)(H)	H(CC[6]CC)	C(C[6]C[6]2H)(CCHO)(CCH)(H)	C(CC[6]CH)(CCH)(H)	H(CC[6]CC)	108.6780	0.000	1	108.6780	0.000	1	107.6987	1.575	20	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2H)(CHHN)(CCH)(H)	C(CC[6]CH)(CC[6a]H)(H)	H(CC[6]CC)	C(C[6]C[6]2H)(CHHN)(CCH)(H)	C(CC[6]CH)(CC[6a]H)(H)	H(CC[6]CC)	108.9363	0.368	3	108.9363	0.136	3	107.6987	1.575	20	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]N[6]H)(CCCO)(CCH)(H)	C(CC[6]CH)(CC[4]H)(H)	H(CC[6]CC)	C(C[6]C[6]N[6]H)(CCCO)(CCH)(H)	C(CC[6]CH)(CC[4]H)(H)	H(CC[6]CC)	103.2320	0.000	1	103.2320	0.000	1	107.6987	1.575	20	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]N[6]H)(CH3)(CCH)(H)	C(CC[6]CH)(CHH)(H)	H(CC[6]CC)	C(C[6]C[6]N[6]H)(CH3)(CCH)(H)	C(CC[6]CH)(CHH)(H)	H(CC[6]CC)	108.1170	0.529	2	108.1170	0.280	2	107.6987	1.575	20	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]O[6]H)(CCHO)(CCH)(H)	C(CC[6]CH)(CHH)(H)	H(CC[6]CC)	C(C[6]C[6]O[6]H)(CCHO)(CCH)(H)	C(CC[6]CH)(CHH)(H)	H(CC[6]CC)	108.3830	0.000	1	108.3830	0.000	1	107.6987	1.575	20	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]O[6]H)(CH3)(CCH)(H)	C(CC[6]CH)(CHH)(H)	H(CC[6]CC)	C(C[6]C[6]O[6]H)(CH3)(CCH)(H)	C(CC[6]CH)(CHH)(H)	H(CC[6]CC)	107.0515	0.571	2	107.0515	0.326	2	107.6987	1.575	20	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]P[6]H)(CCHH)(CCH)(H)	C(CC[6]CH)(CHH)(H)	H(CC[6]CC)	C(C[6]C[6]P[6]H)(CCHH)(CCH)(H)	C(CC[6]CH)(CHH)(H)	H(CC[6]CC)	108.4800	0.000	1	108.4800	0.000	1	107.6987	1.575	20	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]S[6]2C)(CH3)(CCH)(H)	C(CC[6]CH)(CHH)(H)	H(CC[6]CC)	C(C[6]S[6]2C)(CH3)(CCH)(H)	C(CC[6]CH)(CHH)(H)	H(CC[6]CC)	107.1235	0.146	2	107.1235	0.021	2	107.6987	1.575	20	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:O-1:	C-4:	C(C[6]C[6]2H)(CHHN)(CCO)(H)	C(CC[6]CH)(CCH)(O)	H(CC[6]CC)	C(C[6]C[6]2H)(CHHN)(CCO)(H)	C(CC[6]CH)(CCH)(O)	H(CC[6]CC)	109.7400	0.000	1	109.7400	0.000	1	109.7400	0.000	1	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]2H)(CCHH)(CNO)(H)	C(CC[6]CH)(NCH)(O)	H(CC[6]CC)	C(C[6]C[6]2H)(CCHH)(CNO)(H)	C(CC[6]CH)(NCH)(O)	H(CC[6]CC)	108.3870	0.485	5	108.3870	0.236	5	108.5058	0.273	6	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(C[6]C[6]O[6]H)(CCHH)(CNO)(H)	C(CC[6]CH)(NCO)(O)	H(CC[6]CC)	C(C[6]C[6]O[6]H)(CCHH)(CNO)(H)	C(CC[6]CH)(NCO)(O)	H(CC[6]CC)	109.1000	0.000	1	109.1000	0.000	1	108.5058	0.273	6	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:S-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[6]C[6]2H)(SC[6a]OO)(CCH)(H)	C(CC[6]HS)(CC[6a]H)(H)	H(CC[6]CS)	C(C[6]C[6]2H)(SC[6a]OO)(CCH)(H)	C(CC[6]HS)(CC[6a]H)(H)	H(CC[6]CS)	109.6160	0.000	1	109.6160	0.000	1	109.6160	0.000	1	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	N-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(NCHH)(CH3)(CCH)(H)	C(CCHN)(CHH)(H)	H(CCCN)	C(NCHH)(CH3)(CCH)(H)	C(CCHN)(CHH)(H)	H(CCCN)	110.6880	0.000	1	110.6880	0.000	1	110.6880	0.000	1	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	N-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(NNiCH)(CCCH)(CNO)(H)	C(CCHN)(NNiC)(O)	H(CCCN)	C(NNiCH)(CCCH)(CNO)(H)	C(CCHN)(NNiC)(O)	H(CCCN)	106.9700	0.928	2	106.9700	0.861	2	107.6790	0.899	7	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	N-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(NPdCC)(CH3)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	C(NPdCC)(CH3)(CNO)(H)	C(CCHN)(NCH)(O)	H(CCCN)	107.8820	0.388	3	107.8820	0.150	3	107.6790	0.899	7	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	N-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(NPdCC)(CH3)(CNO)(H)	C(CCHN)(NPdC)(O)	H(CCCN)	C(NPdCC)(CH3)(CNO)(H)	C(CCHN)(NPdC)(O)	H(CCCN)	106.9050	0.000	1	106.9050	0.000	1	107.6790	0.899	7	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	N-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(NPdHH)(CH3)(CNO)(H)	C(CCHN)(NPdC)(O)	H(CCCN)	C(NPdHH)(CH3)(CNO)(H)	C(CCHN)(NPdC)(O)	H(CCCN)	109.2620	0.000	1	109.2620	0.000	1	107.6790	0.899	7	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	P-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(PC[6a]2O)(CCHH)(CNO)(H)	C(CCHP)(NCC)(O)	H(CCCP)	C(PC[6a]2O)(CCHH)(CNO)(H)	C(CCHP)(NCC)(O)	H(CCCP)	108.9050	0.000	1	108.9050	0.000	1	108.9690	0.039	4	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	P-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(PC[6a]2O)(CC[6]HH)(CNO)(H)	C(CCHP)(NCC)(O)	H(CCCP)	C(PC[6a]2O)(CC[6]HH)(CNO)(H)	C(CCHP)(NCC)(O)	H(CCCP)	108.8570	0.079	2	108.8570	0.006	2	108.9690	0.039	4	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	P-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C-4:	C(PC[6a]2Pd)(CC[6]HH)(CNO)(H)	C(CCHP)(NCC)(O)	H(CCCP)	C(PC[6a]2Pd)(CC[6]HH)(CNO)(H)	C(CCHP)(NCC)(O)	H(CCCP)	109.2570	0.000	1	109.2570	0.000	1	108.9690	0.039	4	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	S-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(SC[6a]OO)(CCCH)(CCH)(H)	C(CCHS)(CCH)(H)	H(CCCS)	C(SC[6a]OO)(CCCH)(CCH)(H)	C(CCHS)(CCH)(H)	H(CCCS)	106.3495	0.127	2	106.3495	0.016	2	106.7227	0.426	3	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	S-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(SC[6a]OO)(CCCH)(CCH)(H)	C(CCHS)(CCS)(H)	H(CCCS)	C(SC[6a]OO)(CCCH)(CCH)(H)	C(CCHS)(CCS)(H)	H(CCCS)	107.4690	0.000	1	107.4690	0.000	1	106.7227	0.426	3	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	Si-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(SiC[6a]CC)(CCCH)(CCH)(H)	C(CSiCH)(CCO)(H)	H(CSiCC)	C(SiC[6a]CC)(CCCH)(CCH)(H)	C(CSiCH)(CCO)(H)	H(CSiCC)	104.6410	0.000	1	104.6410	0.000	1	105.3985	1.148	2	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	Si-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(SiC[6a]CC)(CHHO)(CCH)(H)	C(CSiCH)(CFF)(H)	H(CSiCC)	C(SiC[6a]CC)(CHHO)(CCH)(H)	C(CSiCH)(CFF)(H)	H(CSiCC)	106.1560	0.000	1	106.1560	0.000	1	105.3985	1.148	2	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:1:	4:	Si-4:Si-4:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(SiC[6a]CC)(SiC[6a]3)(CCH)(H)	C(CSi2H)(CHO)(H)	H(CSi2C)	C(SiC[6a]CC)(SiC[6a]3)(CCH)(H)	C(CSi2H)(CHO)(H)	H(CSi2C)	103.0210	0.000	1	103.0210	0.000	1	103.0210	0.000	1	108.1441	2.000	537	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:2:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:C-2:	C-4:	C(CH3)2(CCC)(H)	C(CCCH)(CCC)(CC)	H(CC3)	C(CH3)2(CCC)(H)	C(CCCH)(CCC)(CC)	H(CC3)	107.8700	0.000	1	107.8700	0.000	1	107.8700	0.000	1	107.4813	1.872	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:2:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:	C-4:	C(CH3)2(CCO)(H)	C(CCCH)(CCH)(OFe)	H(CC3)	C(CH3)2(CCO)(H)	C(CCCH)(CCH)(OFe)	H(CC3)	108.6023	0.459	6	108.6023	0.211	6	108.5123	0.158	10	107.4813	1.872	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:2:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:	C-4:	C(CH3)2(CCO)(H)	C(CCCH)(CHN)(OCo)	H(CC3)	C(CH3)2(CCO)(H)	C(CCCH)(CHN)(OCo)	H(CC3)	108.3940	0.301	2	108.3940	0.091	2	108.5123	0.158	10	107.4813	1.872	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:2:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:	C-4:	C(CH3)2(CCO)(H)	C(CCCH)(CHN)(ONi)	H(CC3)	C(CH3)2(CCO)(H)	C(CCCH)(CHN)(ONi)	H(CC3)	108.3605	0.398	2	108.3605	0.158	2	108.5123	0.158	10	107.4813	1.872	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:2:	4:	C-4:N-4:C-3:H-1:	C-4:N-3:O-2:	C-4:	C(CC[6a]HH)(NNiCC)(CNO)(H)	C(CCHN)(NCH)(ONi)	H(CCCN)	C(CC[6a]HH)(NNiCC)(CNO)(H)	C(CCHN)(NCH)(ONi)	H(CCCN)	105.5570	0.000	1	105.5570	0.000	1	105.5570	0.000	1	107.4813	1.872	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:2:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:O-2:	C-4:	C(C[5]C[5]2H)(CCCH)(CCO)(H)	C(CC[5]CH)(CCH)(OSi)	H(CC[5]CC)	C(C[5]C[5]2H)(CCCH)(CCO)(H)	C(CC[5]CH)(CCH)(OSi)	H(CC[5]CC)	105.7160	0.000	1	105.7160	0.000	1	105.7160	0.000	1	107.4813	1.872	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:2:	4:	N-4:C-4:C-3:H-1:	C-4:N-3:O-2:	C-4:	C(NCoCC)(CH3)(CNO)(H)	C(CCHN)(NCH)(OCo)	H(CCCN)	C(NCoCC)(CH3)(CNO)(H)	C(CCHN)(NCH)(OCo)	H(CCCN)	105.9210	0.000	1	105.9210	0.000	1	107.0273	3.051	3	107.4813	1.872	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:2:	4:	N-4:C-4:C-3:H-1:	C-4:N-3:O-2:	C-4:	C(NNiCC)(CCHH)(CNO)(H)	C(CCHN)(NCH)(ONi)	H(CCCN)	C(NNiCC)(CCHH)(CNO)(H)	C(CCHN)(NCH)(ONi)	H(CCCN)	107.5805	2.065	2	107.5805	4.266	2	107.0273	3.051	3	107.4813	1.872	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:2:	4:	N-4:C-4:C-3:H-1:	C-4:O-3:O-2:	C-4:	C(NMgCC)(CH3)(COO)(H)	C(CCHN)(OMg2)(OMg)	H(CCCN)	C(NMgCC)(CH3)(COO)(H)	C(CCHN)(OMg2)(OMg)	H(CCCN)	105.6843	0.178	3	105.6843	0.032	3	105.6843	0.032	3	107.4813	1.872	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:2:	4:	S-4:C-4:C-3:H-1:	C-4:C-3:N-2:	C-4:	C(SC[6a]OO)(CCHH)(CCN)(H)	C(CCHS)(COO)(NN)	H(CCCS)	C(SC[6a]OO)(CCHH)(CCN)(H)	C(CCHS)(COO)(NN)	H(CCCS)	107.2260	0.000	1	107.2260	0.000	1	107.2260	0.000	1	107.4813	1.872	20	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(CCCH)(CH3)(CCC)(H)	C(CCCH)(CHH)(COO)	H(CC3)	C(CCCH)(CH3)(CCC)(H)	C(CCCH)(CHH)(COO)	H(CC3)	109.3630	0.820	2	109.3630	0.673	2	107.8991	3.807	24	107.6899	3.585	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(CCHH)2(CCC)(H)	C(CCCH)(CHH)(COO)	H(CC3)	C(CCHH)2(CCC)(H)	C(CCCH)(CHH)(COO)	H(CC3)	107.3855	0.019	2	107.3855	0.000	2	107.8991	3.807	24	107.6899	3.585	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(CC[3]HO)(CCHH)(CCC)(H)	C(CCCH)(CHH)(CNO)	H(CC3)	C(CC[3]HO)(CCHH)(CCC)(H)	C(CCCH)(CHH)(CNO)	H(CC3)	105.8530	0.000	1	105.8530	0.000	1	107.8991	3.807	24	107.6899	3.585	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(CC[5,6]CH)(CCHH)(CCC)(H)	C(CCCH)(CCH)(CHH)	H(CC3)	C(CC[5,6]CH)(CCHH)(CCC)(H)	C(CCCH)(CCH)(CHH)	H(CC3)	107.0780	0.000	1	107.0780	0.000	1	107.8991	3.807	24	107.6899	3.585	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(CC[5]CH)(CCCH)(CCC)(H)	C(CCCH)(CHH)(CHO)	H(CC3)	C(CC[5]CH)(CCCH)(CCC)(H)	C(CCCH)(CHH)(CHO)	H(CC3)	107.0830	0.000	1	107.0830	0.000	1	107.8991	3.807	24	107.6899	3.585	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(CC[5]HH)(CCHH)(CCC)(H)	C(CCCH)(CHH)(COO)	H(CC3)	C(CC[5]HH)(CCHH)(CCC)(H)	C(CCCH)(CHH)(COO)	H(CC3)	107.1063	0.403	6	107.1063	0.162	6	107.8991	3.807	24	107.6899	3.585	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(CH3)2(CCC)(H)	C(CCCH)(CBrC)(CCH)	H(CC3)	C(CH3)2(CCC)(H)	C(CCCH)(CBrC)(CCH)	H(CC3)	107.1920	0.000	1	107.1920	0.000	1	107.8991	3.807	24	107.6899	3.585	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(CH3)2(CCC)(H)	C(CCCH)(CCH)2	H(CC3)	C(CH3)2(CCC)(H)	C(CCCH)(CCH)2	H(CC3)	107.4457	0.295	6	107.4457	0.087	6	107.8991	3.807	24	107.6899	3.585	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(CH3)2(CCC)(H)	C(CCCH)(CNiN)(COO)	H(CC3)	C(CH3)2(CCC)(H)	C(CCCH)(CNiN)(COO)	H(CC3)	107.4780	0.000	1	107.4780	0.000	1	107.8991	3.807	24	107.6899	3.585	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(CHHO)(CH3)(CCC)(H)	C(CCCH)(CCO)(CHH)	H(CC3)	C(CHHO)(CH3)(CCC)(H)	C(CCCH)(CCO)(CHH)	H(CC3)	106.6400	0.000	1	106.6400	0.000	1	107.8991	3.807	24	107.6899	3.585	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:C-3:	C-4:	C(CIrCH)(CCHH)(CCC)(H)	C(CCCH)(CIrC)(COO)	H(CC3)	C(CIrCH)(CCHH)(CCC)(H)	C(CCCH)(CIrC)(COO)	H(CC3)	113.7225	0.450	2	113.7225	0.203	2	107.8991	3.807	24	107.6899	3.585	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-3:N-3:	C-4:	C(CH3)2(CCN)(H)	C(CCCH)(CCH)(NCH)	H(CC3)	C(CH3)2(CCN)(H)	C(CCCH)(CCH)(NCH)	H(CC3)	108.0830	0.000	1	108.0830	0.000	1	108.0830	0.000	1	107.6899	3.585	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:3:	4:	C-4:C-4:C-3:H-1:	C-4:O-3:C-3:	C-4:	C(CH3)2(CCO)(H)	C(CCCH)(OZn2)(CCC)	H(CC3)	C(CH3)2(CCO)(H)	C(CCCH)(OZn2)(CCC)	H(CC3)	106.3365	1.197	4	106.3365	1.432	4	106.3365	1.432	4	107.6899	3.585	29	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:4:	4:	C-4:C-4:C-3:H-1:	C-4:N-3:C-4:	C-4:	C(CH3)2(CCN)(H)	C(CCCH)(NAlC)(CC3)	H(CC3)	C(CH3)2(CCN)(H)	C(CCCH)(NAlC)(CC3)	H(CC3)	105.8515	0.282	2	105.8515	0.080	2	105.8515	0.080	2	106.8654	1.212	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:3:4:	4:	N-4:C-4:C-3:H-1:	C-4:N-3:C-4:	C-4:	C(NCoCH)(CH3)(CCN)(H)	C(CCHN)(NCoO)(CH3)	H(CCCN)	C(NCoCH)(CH3)(CCN)(H)	C(CCHN)(NCoO)(CH3)	H(CCCN)	107.1189	1.086	8	107.1189	1.179	8	107.1189	1.179	8	106.8654	1.212	10	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:	C-4:	C(CCHN)(CH3)(CCH)(H)	C(CCCH)(CH3)(H)	H(CC3)	C(CCHN)(CH3)(CCH)(H)	C(CCCH)(CH3)(H)	H(CC3)	116.6400	0.000	1	116.6400	0.000	1	108.5184	12.018	8	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:	C-4:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)2(H)	H(CC3)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)2(H)	H(CC3)	107.4070	0.810	2	107.4070	0.657	2	108.5184	12.018	8	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:	C-4:	C(CH3)2(CCH)(H)	C(CCCH)(CCHN)(H)	H(CC3)	C(CH3)2(CCH)(H)	C(CCCH)(CCHN)(H)	H(CC3)	108.1000	0.000	2	108.1000	0.000	2	108.5184	12.018	8	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:	C-4:	C(CH3)2(CCH)(H)	C(CCCH)(CHHO)(H)	H(CC3)	C(CH3)2(CCH)(H)	C(CCCH)(CHHO)(H)	H(CC3)	104.9710	0.000	1	104.9710	0.000	1	108.5184	12.018	8	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:	C-4:	C(CH3)2(CCH)(H)	C(CN[5]CH)(CCCH)(H)	H(CC3)	C(CH3)2(CCH)(H)	C(CN[5]CH)(CCCH)(H)	H(CC3)	108.4540	0.000	1	108.4540	0.000	1	108.5184	12.018	8	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:	C-4:	C(CN[5]HH)(CCHH)(CCH)(H)	C(CCCH)(CCHH)(H)	H(CC3)	C(CN[5]HH)(CCHH)(CCH)(H)	C(CCCH)(CCHH)(H)	H(CC3)	107.0680	0.000	1	107.0680	0.000	1	108.5184	12.018	8	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCCH)(CCHH)(CCO)(H)	C(CCCH)(CCHS)(O)	H(CC3)	C(CCCH)(CCHH)(CCO)(H)	C(CCCH)(CCHS)(O)	H(CC3)	105.7330	0.000	1	105.7330	0.000	1	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCCH)(CCHH)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CCCH)(CCHH)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	106.4980	0.000	1	106.4980	0.000	1	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCCH)(CH3)(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	C(CCCH)(CH3)(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	105.8700	0.000	1	105.8700	0.000	1	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCCO)(CCHH)(CCO)(H)	C(CC[3]HO)(CCCH)(O)	H(CC3)	C(CCCO)(CCHH)(CCO)(H)	C(CC[3]HO)(CCCH)(O)	H(CC3)	106.6640	0.000	1	106.6640	0.000	1	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CCHO)(CCO)(H)	C(CCCH)(CCHO)(O)	H(CC3)	C(CCHH)(CCHO)(CCO)(H)	C(CCCH)(CCHO)(O)	H(CC3)	109.3280	0.000	1	109.3280	0.000	1	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	108.0438	1.173	10	108.0438	1.376	10	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)2(O)	H(CC3)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)2(O)	H(CC3)	107.9918	1.107	5	107.9918	1.225	5	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CH3)(CCO)(H)	C(CC[5]CH)(CCCH)(O)	H(CC3)	C(CCHH)(CH3)(CCO)(H)	C(CC[5]CH)(CCCH)(O)	H(CC3)	107.3140	0.000	1	107.3140	0.000	1	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CH3)(CCO)(H)	C(CC[5]HH)(CCCH)(O)	H(CC3)	C(CCHH)(CH3)(CCO)(H)	C(CC[5]HH)(CCCH)(O)	H(CC3)	108.6460	0.000	1	108.6460	0.000	1	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CH3)(CCO)(H)	C(CC[5]HO)(CCCH)(O)	H(CC3)	C(CCHH)(CH3)(CCO)(H)	C(CC[5]HO)(CCCH)(O)	H(CC3)	108.7155	0.187	2	108.7155	0.035	2	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CH3)(CCO)(H)	C(CC[6]HH)(CCCH)(O)	H(CC3)	C(CCHH)(CH3)(CCO)(H)	C(CC[6]HH)(CCCH)(O)	H(CC3)	108.3067	0.038	3	108.3067	0.001	3	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)(CH3)(CCO)(H)	C(CC[6a]CH)(CCCH)(O)	H(CC3)	C(CCHH)(CH3)(CCO)(H)	C(CC[6a]CH)(CCCH)(O)	H(CC3)	106.9545	2.245	2	106.9545	5.040	2	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)2(CCO)(H)	C(CCCH)(CCCO)(O)	H(CC3)	C(CCHH)2(CCO)(H)	C(CCCH)(CCCO)(O)	H(CC3)	107.8540	0.000	2	107.8540	0.000	2	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCHH)2(CCO)(H)	C(CCCH)2(O)	H(CC3)	C(CCHH)2(CCO)(H)	C(CCCH)2(O)	H(CC3)	108.7730	0.000	1	108.7730	0.000	1	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCHN)(CH3)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CCHN)(CH3)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	108.6430	0.000	1	108.6430	0.000	1	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCHO)(CH3)(CCO)(H)	C(CCCF)(CCCH)(O)	H(CC3)	C(CCHO)(CH3)(CCO)(H)	C(CCCF)(CCCH)(O)	H(CC3)	109.2310	0.000	1	109.2310	0.000	1	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CC3)(O)	H(CC3)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CC3)(O)	H(CC3)	109.4280	0.640	10	109.4280	0.409	10	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	107.6495	0.046	2	107.6495	0.002	2	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	108.2006	1.072	8	108.2006	1.149	8	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)2(O)	H(CC3)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)2(O)	H(CC3)	108.4672	0.758	5	108.4672	0.575	5	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCHO)(CH3)(CCO)(H)	C(CC[4]HO)(CCCH)(O)	H(CC3)	C(CCHO)(CH3)(CCO)(H)	C(CC[4]HO)(CCCH)(O)	H(CC3)	105.6335	0.042	2	105.6335	0.002	2	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CCHO)(CH3)(CCO)(H)	C(CC[6]CH)(CCCH)(O)	H(CC3)	C(CCHO)(CH3)(CCO)(H)	C(CC[6]CH)(CCCH)(O)	H(CC3)	108.6700	0.419	2	108.6700	0.175	2	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[3]HO)(CHHO)(CCO)(H)	C(CCCH)2(O)	H(CC3)	C(CC[3]HO)(CHHO)(CCO)(H)	C(CCCH)2(O)	H(CC3)	107.5230	0.000	1	107.5230	0.000	1	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5,6]HH)(CCCH)(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	C(CC[5,6]HH)(CCCH)(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	107.6310	0.000	1	107.6310	0.000	1	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5]CC)(CCHH)(CCO)(H)	C(CC[6a]CO)(CCCH)(O)	H(CC3)	C(CC[5]CC)(CCHH)(CCO)(H)	C(CC[6a]CO)(CCCH)(O)	H(CC3)	107.1940	0.000	1	107.1940	0.000	1	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[5]CH)(CCHH)(CCO)(H)	C(CC[5]CO)(CCCH)(O)	H(CC3)	C(CC[5]CH)(CCHH)(CCO)(H)	C(CC[5]CO)(CCCH)(O)	H(CC3)	107.3565	0.176	2	107.3565	0.031	2	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]B[5]H)(CH3)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CC[6a]B[5]H)(CH3)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	108.0860	0.495	2	108.0860	0.245	2	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]CH)(CH3)(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	C(CC[6a]CH)(CH3)(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	106.7210	0.000	1	106.7210	0.000	1	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]CH)(CH3)(CCO)(H)	C(CCCH)(CCHO)(O)	H(CC3)	C(CC[6a]CH)(CH3)(CCO)(H)	C(CCCH)(CCHO)(O)	H(CC3)	108.2520	0.000	1	108.2520	0.000	1	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]CH)(CH3)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CC[6a]CH)(CH3)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	106.6460	0.000	1	106.6460	0.000	1	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HH)(CC[6]HO)(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	C(CC[6a]HH)(CC[6]HO)(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	108.6440	0.000	1	108.6440	0.000	1	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HH)(CC[6a]HO)(CCO)(H)	C(CCCH)2(O)	H(CC3)	C(CC[6a]HH)(CC[6a]HO)(CCO)(H)	C(CCCH)2(O)	H(CC3)	108.0230	0.393	2	108.0230	0.155	2	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HH)2(CCO)(H)	C(CCCH)2(O)	H(CC3)	C(CC[6a]HH)2(CCO)(H)	C(CCCH)2(O)	H(CC3)	106.9050	0.083	2	106.9050	0.007	2	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HN)(CCHH)(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	C(CC[6a]HN)(CCHH)(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	108.5730	0.000	1	108.5730	0.000	1	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HN)(CH3)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CC[6a]HN)(CH3)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	106.2850	0.000	1	106.2850	0.000	1	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HN)(CN[5]HH)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CC[6a]HN)(CN[5]HH)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	108.0871	0.424	7	108.0871	0.179	7	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HO)(CCHH)(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	C(CC[6a]HO)(CCHH)(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	107.4855	0.216	4	107.4855	0.047	4	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HO)(CCHH)(CCO)(H)	C(CCCH)(CCHO)(O)	H(CC3)	C(CC[6a]HO)(CCHH)(CCO)(H)	C(CCCH)(CCHO)(O)	H(CC3)	109.6440	0.000	1	109.6440	0.000	1	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HO)(CCHH)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CC[6a]HO)(CCHH)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	108.4950	1.277	2	108.4950	1.631	2	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HO)(CClHH)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CC[6a]HO)(CClHH)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	108.0160	0.000	1	108.0160	0.000	1	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HO)(CF3)(CCO)(H)	C(CCCH)(CC3)(O)	H(CC3)	C(CC[6a]HO)(CF3)(CCO)(H)	C(CCCH)(CC3)(O)	H(CC3)	109.2010	0.000	1	109.2010	0.000	1	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HO)(CH3)(CCO)(H)	C(CCCH)(CC3)(O)	H(CC3)	C(CC[6a]HO)(CH3)(CCO)(H)	C(CCCH)(CC3)(O)	H(CC3)	109.3935	0.253	4	109.3935	0.064	4	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HO)(CN[5]HH)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CC[6a]HO)(CN[5]HH)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	108.2710	0.417	2	108.2710	0.174	2	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CC[6a]HS)(CH3)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	C(CC[6a]HS)(CH3)(CCO)(H)	C(CCCH)(CH3)(O)	H(CC3)	109.0990	0.093	2	109.0990	0.009	2	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CH3)2(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	C(CH3)2(CCO)(H)	C(CCCH)(CCHH)(O)	H(CC3)	108.4165	0.156	2	108.4165	0.024	2	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CH3)2(CCO)(H)	C(CCCH)2(O)	H(CC3)	C(CH3)2(CCO)(H)	C(CCCH)2(O)	H(CC3)	109.3700	0.000	2	109.3700	0.000	2	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CH3)2(CCO)(H)	C(CC[5]HH)(CCCH)(O)	H(CC3)	C(CH3)2(CCO)(H)	C(CC[5]HH)(CCCH)(O)	H(CC3)	108.2210	0.000	1	108.2210	0.000	1	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CH3)2(CCO)(H)	C(CC[6a]3)(CCCH)(O)	H(CC3)	C(CH3)2(CCO)(H)	C(CC[6a]3)(CCCH)(O)	H(CC3)	109.2600	0.639	2	109.2600	0.409	2	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CH3)2(CCO)(H)	C(CPtCC)(CCCH)(O)	H(CC3)	C(CH3)2(CCO)(H)	C(CPtCC)(CCCH)(O)	H(CC3)	108.6200	0.000	1	108.6200	0.000	1	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(CHHO)(CH3)(CCO)(H)	C(CCCH)(CC3)(O)	H(CC3)	C(CHHO)(CH3)(CCO)(H)	C(CCCH)(CC3)(O)	H(CC3)	109.1020	0.000	1	109.1020	0.000	1	108.1961	1.155	113	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C[3]-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[3]C[3]2H)(CC3)(CCO)(H)	C(CC[3]CH)(CC3)(O)	H(CC[3]CC)	C(C[3]C[3]2H)(CC3)(CCO)(H)	C(CC[3]CH)(CC3)(O)	H(CC[3]CC)	106.0468	0.133	4	106.0468	0.018	4	106.0468	0.018	4	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C[5,5,6]-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(CCO)(H)	C(CC[5,5,6]CH)(CCHO)(O)	H(CC[5,5,6]CC)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(CCO)(H)	C(CC[5,5,6]CH)(CCHO)(O)	H(CC[5,5,6]CC)	108.1080	0.000	1	108.1080	0.000	1	108.1080	0.000	1	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C[5,6]-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[5,6]C[5,6]C[5]C[6])(CH3)(CCO)(H)	C(CC[5,6]CH)(CC3)(O)	H(CC[5,6]CC)	C(C[5,6]C[5,6]C[5]C[6])(CH3)(CCO)(H)	C(CC[5,6]CH)(CC3)(O)	H(CC[5,6]CC)	107.7830	0.000	1	107.7830	0.000	1	107.1615	0.773	2	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C[5,6]-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[5,6]C[5,6a]C[5,6]C[6])(CH3)(CCO)(H)	C(CC[5,6]CH)(CCHH)(O)	H(CC[5,6]CC)	C(C[5,6]C[5,6a]C[5,6]C[6])(CH3)(CCO)(H)	C(CC[5,6]CH)(CCHH)(O)	H(CC[5,6]CC)	106.5400	0.000	1	106.5400	0.000	1	107.1615	0.773	2	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5,6]C[5]H)(CH3)(CCO)(H)	C(CC[5]CH)(CH3)(O)	H(CC[5]CC)	C(C[5]C[5,6]C[5]H)(CH3)(CCO)(H)	C(CC[5]CH)(CH3)(O)	H(CC[5]CC)	109.6800	0.000	1	109.6800	0.000	1	107.6939	1.311	7	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5]2Fe)(CC[5]CH)(CCO)(H)	C(CC[5]CH)(CCHH)(O)	H(CC[5]CC)	C(C[5]C[5]2Fe)(CC[5]CH)(CCO)(H)	C(CC[5]CH)(CCHH)(O)	H(CC[5]CC)	107.0270	0.000	1	107.0270	0.000	1	107.6939	1.311	7	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5]2H)(CCHH)(CCO)(H)	C(CC[5]CH)(CCHH)(O)	H(CC[5]CC)	C(C[5]C[5]2H)(CCHH)(CCO)(H)	C(CC[5]CH)(CCHH)(O)	H(CC[5]CC)	107.3645	1.701	2	107.3645	2.892	2	107.6939	1.311	7	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5]2O)(CCHH)(CCO)(H)	C(CC[5]CH)(CCHH)(O)	H(CC[5]CC)	C(C[5]C[5]2O)(CCHH)(CCO)(H)	C(CC[5]CH)(CCHH)(O)	H(CC[5]CC)	107.8530	0.000	1	107.8530	0.000	1	107.6939	1.311	7	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5]2O)(CH3)(CCO)(H)	C(CC[5]CH)(CH3)(O)	H(CC[5]CC)	C(C[5]C[5]2O)(CH3)(CCO)(H)	C(CC[5]CH)(CH3)(O)	H(CC[5]CC)	107.2200	0.000	1	107.2200	0.000	1	107.6939	1.311	7	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C[5]-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[5]C[5]N[5]H)(CH3)(CCO)(H)	C(CC[5]CH)(CCCH)(O)	H(CC[5]CC)	C(C[5]C[5]N[5]H)(CH3)(CCO)(H)	C(CC[5]CH)(CCCH)(O)	H(CC[5]CC)	107.3480	0.000	1	107.3480	0.000	1	107.6939	1.311	7	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[5a,6]N[6]H)(CCHH)(CCO)(H)	C(CC[6]CH)(CCHH)(O)	H(CC[6]CC)	C(C[6]C[5a,6]N[6]H)(CCHH)(CCO)(H)	C(CC[6]CH)(CCHH)(O)	H(CC[6]CC)	108.3380	0.000	1	108.3380	0.000	1	107.4645	2.148	11	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6,6a]C[6]H)(CCHH)(CCO)(H)	C(CC[6]CH)(CCHH)(O)	H(CC[6]CC)	C(C[6]C[6,6a]C[6]H)(CCHH)(CCO)(H)	C(CC[6]CH)(CCHH)(O)	H(CC[6]CC)	107.5117	1.734	3	107.5117	3.007	3	107.4645	2.148	11	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6,6a]N[6]H)(CC[6a]HH)(CCO)(H)	C(CC[6]CH)(CF3)(O)	H(CC[6]CC)	C(C[6]C[6,6a]N[6]H)(CC[6a]HH)(CCO)(H)	C(CC[6]CH)(CF3)(O)	H(CC[6]CC)	109.4170	0.000	1	109.4170	0.000	1	107.4645	2.148	11	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6]2C)(CH3)(CCO)(H)	C(CC[5]HH)(CC[6]CH)(O)	H(CC[6]CC)	C(C[6]C[6]2C)(CH3)(CCO)(H)	C(CC[5]HH)(CC[6]CH)(O)	H(CC[6]CC)	106.6270	0.000	1	106.6270	0.000	1	107.4645	2.148	11	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6]N[6]H)(CCCH)(CCO)(H)	C(CC[6]CH)(CCHH)(O)	H(CC[6]CC)	C(C[6]C[6]N[6]H)(CCCH)(CCO)(H)	C(CC[6]CH)(CCHH)(O)	H(CC[6]CC)	107.9510	0.000	1	107.9510	0.000	1	107.4645	2.148	11	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6]N[6]H)(CH3)(CCO)(H)	C(CC[6]CH)(CH3)(O)	H(CC[6]CC)	C(C[6]C[6]N[6]H)(CH3)(CCO)(H)	C(CC[6]CH)(CH3)(O)	H(CC[6]CC)	109.0040	0.000	1	109.0040	0.000	1	107.4645	2.148	11	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6]O[6]H)(CCHH)(CCO)(H)	C(CC[6]CH)(CCCH)(O)	H(CC[6]CC)	C(C[6]C[6]O[6]H)(CCHH)(CCO)(H)	C(CC[6]CH)(CCCH)(O)	H(CC[6]CC)	106.6190	0.260	2	106.6190	0.068	2	107.4645	2.148	11	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6]O[6]H)(CH3)(CCO)(H)	C(CC[6]CH)(CCHH)(O)	H(CC[6]CC)	C(C[6]C[6]O[6]H)(CH3)(CCO)(H)	C(CC[6]CH)(CCHH)(O)	H(CC[6]CC)	105.0000	0.000	1	105.0000	0.000	1	107.4645	2.148	11	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C-4:C-4:O-1:	C-4:	C(C[6]C[6]2H)2(CCO)(H)	C(CC[6]2H)(CH3)(O)	H(CC[6]2C)	C(C[6]C[6]2H)2(CCO)(H)	C(CC[6]2H)(CH3)(O)	H(CC[6]2C)	105.3950	0.000	1	105.3950	0.000	1	105.3950	0.000	1	108.0427	1.898	147	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:2:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-2:	C-4:	C(CCHH)(CC3)(CCC)(H)	C(CCCH)(CCHH)(CRu)	H(CC3)	C(CCHH)(CC3)(CCC)(H)	C(CCCH)(CCHH)(CRu)	H(CC3)	105.0000	0.000	1	105.0000	0.000	1	105.0000	0.000	1	107.0428	1.310	12	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:2:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:N-2:	C-4:	C(CCHH)(CHHN)(CCN)(H)	C(CCCH)(CCHH)(NO)	H(CC3)	C(CCHH)(CHHN)(CCN)(H)	C(CCCH)(CCHH)(NO)	H(CC3)	107.6270	0.000	1	107.6270	0.000	1	106.8210	1.227	6	107.0428	1.310	12	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:2:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:N-2:	C-4:	C(CC[6a]C[6]H)(CH3)(CCN)(H)	C(CCCH)(CH3)(NO)	H(CC3)	C(CC[6a]C[6]H)(CH3)(CCN)(H)	C(CCCH)(CH3)(NO)	H(CC3)	104.9070	0.000	1	104.9070	0.000	1	106.8210	1.227	6	107.0428	1.310	12	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:2:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:N-2:	C-4:	C(CH3)2(CCN)(H)	C(CCCH)(CC3)(NC)	H(CC3)	C(CH3)2(CCN)(H)	C(CCCH)(CC3)(NC)	H(CC3)	106.4210	0.000	1	106.4210	0.000	1	106.8210	1.227	6	107.0428	1.310	12	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:2:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:N-2:	C-4:	C(CH3)2(CCN)(H)	C(CCCH)(CH3)(NN)	H(CC3)	C(CH3)2(CCN)(H)	C(CCCH)(CH3)(NN)	H(CC3)	107.3430	0.000	1	107.3430	0.000	1	106.8210	1.227	6	107.0428	1.310	12	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:2:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:N-2:	C-4:	C(CH3)2(CCN)(H)	C(CC[6]HH)(CCCH)(NN)	H(CC3)	C(CH3)2(CCN)(H)	C(CC[6]HH)(CCCH)(NN)	H(CC3)	107.9860	0.000	1	107.9860	0.000	1	106.8210	1.227	6	107.0428	1.310	12	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:2:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:N-2:	C-4:	C(CH3)2(CCN)(H)	C(CC[6a]HN)(CCCH)(NN)	H(CC3)	C(CH3)2(CCN)(H)	C(CC[6a]HN)(CCCH)(NN)	H(CC3)	106.6420	0.000	1	106.6420	0.000	1	106.8210	1.227	6	107.0428	1.310	12	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:2:	4:	N-4:C-4:C-3:H-1:	C-4:C-4:N-2:	C-4:	C(NCuCH)(CH3)(CCN)(H)	C(CCHN)2(NO)	H(CCCN)	C(NCuCH)(CH3)(CCN)(H)	C(CCHN)2(NO)	H(CCCN)	107.5590	0.584	4	107.5590	0.341	4	107.5590	0.341	4	107.0428	1.310	12	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:2:	4:	S-4:C-4:C-3:H-1:	C-4:C-4:N-2:	C-4:	C(SC[6a]OO)(CCHH)(CCN)(H)	C(CCHH)(CCHS)(NO)	H(CCCS)	C(SC[6a]OO)(CCHH)(CCN)(H)	C(CCHH)(CCHS)(NO)	H(CCCS)	108.3520	0.000	1	108.3520	0.000	1	108.3520	0.000	1	107.0428	1.310	12	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CCCH)(CCHH)(CCC)(H)	C(CC[6a]CH)(CCCH)(CHH)	H(CC3)	C(CCCH)(CCHH)(CCC)(H)	C(CC[6a]CH)(CCCH)(CHH)	H(CC3)	106.4345	0.305	2	106.4345	0.093	2	106.9815	1.040	57	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CCCH)(CCHN)(CCC)(H)	C(CCCH)(CH3)(CHS)	H(CC3)	C(CCCH)(CCHN)(CCC)(H)	C(CCCH)(CH3)(CHS)	H(CC3)	108.7870	0.000	1	108.7870	0.000	1	106.9815	1.040	57	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CCCH)(CCHO)(CCC)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	C(CCCH)(CCHO)(CCC)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	106.3710	0.000	1	106.3710	0.000	1	106.9815	1.040	57	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CCHN)(CCC)(H)	C(CCCH)(CCHH)(CHS)	H(CC3)	C(CCHH)(CCHN)(CCC)(H)	C(CCCH)(CCHH)(CHS)	H(CC3)	105.4860	0.765	2	105.4860	0.585	2	106.9815	1.040	57	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)(CH3)(CCC)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	C(CCHH)(CH3)(CCC)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	107.5108	0.247	4	107.5108	0.061	4	106.9815	1.040	57	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)2(CCC)(H)	C(CCCH)(CCHO)(CCH)	H(CC3)	C(CCHH)2(CCC)(H)	C(CCCH)(CCHO)(CCH)	H(CC3)	106.8090	0.000	1	106.8090	0.000	1	106.9815	1.040	57	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CCHH)2(CCC)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	C(CCHH)2(CCC)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	106.7385	1.735	4	106.7385	3.009	4	106.9815	1.040	57	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(CCHH)(CHH)	H(CC3)	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(CCHH)(CHH)	H(CC3)	106.8920	0.000	1	106.8920	0.000	1	106.9815	1.040	57	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(CCHO)(CHH)	H(CC3)	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(CCHO)(CHH)	H(CC3)	106.2420	0.000	1	106.2420	0.000	1	106.9815	1.040	57	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(CH3)(CCH)	H(CC3)	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(CH3)(CCH)	H(CC3)	107.7055	0.801	4	107.7055	0.642	4	106.9815	1.040	57	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	103.5180	0.000	1	103.5180	0.000	1	106.9815	1.040	57	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CC[3,5]HH)(CCHH)(CCC)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	C(CC[3,5]HH)(CCHH)(CCC)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	107.2507	0.220	3	107.2507	0.048	3	106.9815	1.040	57	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CC[3]HO)(CHHS)(CCC)(H)	C(CCCH)(CHHO)(CHH)	H(CC3)	C(CC[3]HO)(CHHS)(CCC)(H)	C(CCCH)(CHHO)(CHH)	H(CC3)	107.2705	0.319	2	107.2705	0.102	2	106.9815	1.040	57	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CC[5]HH)(CCHH)(CCC)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	C(CC[5]HH)(CCHH)(CCC)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	106.9550	0.000	1	106.9550	0.000	1	106.9815	1.040	57	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CC[5]HH)(CH3)(CCC)(H)	C(CCCH)(CCHH)(CCH)	H(CC3)	C(CC[5]HH)(CH3)(CCC)(H)	C(CCCH)(CCHH)(CCH)	H(CC3)	107.1760	0.582	4	107.1760	0.339	4	106.9815	1.040	57	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CC[5]HO)(CCHH)(CCC)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	C(CC[5]HO)(CCHH)(CCC)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	107.0270	0.000	1	107.0270	0.000	1	106.9815	1.040	57	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CC[5a]HH)(CCHH)(CCC)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	C(CC[5a]HH)(CCHH)(CCC)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	107.2858	0.334	5	107.2858	0.112	5	106.9815	1.040	57	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CC[5a]HO)(CCHH)(CCC)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	C(CC[5a]HO)(CCHH)(CCC)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	107.5542	0.201	5	107.5542	0.040	5	106.9815	1.040	57	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6,6]HH)(CCHH)(CCC)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	C(CC[6,6]HH)(CCHH)(CCC)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	107.5090	0.000	1	107.5090	0.000	1	106.9815	1.040	57	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6]HH)(CCHH)(CCC)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	C(CC[6]HH)(CCHH)(CCC)(H)	C(CCCH)(CH3)(CHH)	H(CC3)	106.6960	0.000	1	106.6960	0.000	1	106.9815	1.040	57	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CC[6a]HO)(CH3)(CCC)(H)	C(CCCH)(CH3)(CCH)	H(CC3)	C(CC[6a]HO)(CH3)(CCC)(H)	C(CCCH)(CH3)(CCH)	H(CC3)	108.4660	0.018	2	108.4660	0.000	2	106.9815	1.040	57	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CH3)2(CCC)(H)	C(CCCH)(CC3)(CCC)	H(CC3)	C(CH3)2(CCC)(H)	C(CCCH)(CC3)(CCC)	H(CC3)	104.9740	0.611	2	104.9740	0.373	2	106.9815	1.040	57	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CH3)2(CCC)(H)	C(CCCH)(CCHH)(CCH)	H(CC3)	C(CH3)2(CCC)(H)	C(CCCH)(CCHH)(CCH)	H(CC3)	107.2640	0.000	1	107.2640	0.000	1	106.9815	1.040	57	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CH3)2(CCC)(H)	C(CCCH)(CCHH)(CHH)	H(CC3)	C(CH3)2(CCC)(H)	C(CCCH)(CCHH)(CHH)	H(CC3)	106.4993	0.713	6	106.4993	0.509	6	106.9815	1.040	57	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C-4:	C(CH3)2(CCC)(H)	C(CCCH)(CCHO)(CHH)	H(CC3)	C(CH3)2(CCC)(H)	C(CCCH)(CCHO)(CHH)	H(CC3)	107.1400	0.000	1	107.1400	0.000	1	106.9815	1.040	57	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	S-4:C-4:C-3:	C-4:	C(CCCH)(CCHO)(CCS)(H)	C(SC[6a]OO)(CCCH)(CCH)	H(CC3)	C(CCCH)(CCHO)(CCS)(H)	C(SC[6a]OO)(CCCH)(CCH)	H(CC3)	106.5100	0.000	1	106.5100	0.000	1	106.1595	0.233	17	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	S-4:C-4:C-3:	C-4:	C(CCHH)(CH3)(CCS)(H)	C(SC[6a]OO)(CCCH)(CCH)	H(CC3)	C(CCHH)(CH3)(CCS)(H)	C(SC[6a]OO)(CCCH)(CCH)	H(CC3)	106.3667	0.394	7	106.3667	0.155	7	106.1595	0.233	17	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:4:3:1:	4:4:3:	4:	C-4:C-4:C-3:H-1:	S-4:C-4:C-3:	C-4:	C(CCHO)(CH3)(CCS)(H)	C(SC[6a]OO)(CCCH)(CCH)	H(CC3)	C(CCHO)(CH3)(CCS)(H)	C(SC[6a]OO)(CCCH)(CCH)	H(CC3)	105.9594	0.502	9	105.9594	0.252	9	106.1595	0.233	17	106.7926	0.970	74	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	4:6:3:1:	4:2:1:	4:	C-4:S-6:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(CC[6a]HO)(SF5)(COO)(H)	C(CCHS)(OC)(O)	H(CCCS)	C(CC[6a]HO)(SF5)(COO)(H)	C(CCHS)(OC)(O)	H(CCCS)	105.7000	0.000	1	105.7000	0.000	1	105.7000	0.000	1	105.7000	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	5:3:1:1:	3:4:1:	4:	As[5,5]-5:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(As[5,5]C[5,6a]2O[5]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CAs[5,5]HH)(O)	H(CAs[5,5]CH)	C(As[5,5]C[5,6a]2O[5]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CAs[5,5]HH)(O)	H(CAs[5,5]CH)	109.0127	0.050	4	109.0127	0.003	4	109.0127	0.003	4	108.8938	0.444	12	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	5:3:1:1:	3:4:1:	4:	P-5:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(PC[6a]2DyO)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CHHP)(O)	H(CCHP)	C(PC[6a]2DyO)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CHHP)(O)	H(CCHP)	108.8192	0.862	4	108.8192	0.743	4	108.8344	0.685	8	108.8938	0.444	12	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	5:3:1:1:	3:4:1:	4:	P-5:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(PC[6a]2TbO)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CHHP)(O)	H(CCHP)	C(PC[6a]2TbO)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CHHP)(O)	H(CCHP)	108.8495	0.924	4	108.8495	0.854	4	108.8344	0.685	8	108.8938	0.444	12	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	5:3:1:1:	4:2:1:	4:	C-5:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(CCCOU)(COO)(H)2	C(CCHH)(OAl)(O)	H(CCCH)	C(CCCOU)(COO)(H)2	C(CCHH)(OAl)(O)	H(CCCH)	108.0708	0.192	4	108.0708	0.037	4	108.0708	0.037	4	108.0708	0.037	4	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	5:3:2:1:	4:3:1:	4:	C[3x3,4,3x5,14x6]-5:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)(OH)(H)	C(CC[3x3,4,3x5,14x6]HO)(CC[6a]H)(H)	H(CC[3x3,4,3x5,14x6]CO)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)(OH)(H)	C(CC[3x3,4,3x5,14x6]HO)(CC[6a]H)(H)	H(CC[3x3,4,3x5,14x6]CO)	107.4290	0.000	1	107.4290	0.000	1	108.1487	0.408	3	108.1487	0.408	3	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	5:3:2:1:	4:3:1:	4:	C[3x3,4,3x5,14x6]-5:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)(OSi)(H)	C(CC[3x3,4,3x5,14x6]HO)(CC[6a]H)(H)	H(CC[3x3,4,3x5,14x6]CO)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)(OSi)(H)	C(CC[3x3,4,3x5,14x6]HO)(CC[6a]H)(H)	H(CC[3x3,4,3x5,14x6]CO)	108.5085	0.199	2	108.5085	0.039	2	108.1487	0.408	3	108.1487	0.408	3	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	5:3:3:1:	4:1:1:	4:	P-5:C-3:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(PPdCNS)(CHH)2(H)	C(CCHP)(H)2	H(CCCP)	C(PPdCNS)(CHH)2(H)	C(CCHP)(H)2	H(CCCP)	109.1975	12.821	2	109.1975	164.367	2	109.1975	164.367	2	109.1975	164.367	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	5:3:3:1:	4:2:2:	4:	P-5:O-3:C-3:H-1:	C-4:O-2:O-2:	C-4:	C(PCaO3)(OCaH)(COO)(H)	C(CHOP)(OCa)2	H(CCOP)	C(PCaO3)(OCaH)(COO)(H)	C(CHOP)(OCa)2	H(CCOP)	108.8870	0.000	1	108.8870	0.000	1	108.8870	0.000	1	108.8870	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	5:4:3:1:	3:4:1:	4:	P-5:C-4:C-3:H-1:	C-3:C-4:H-1:	C-4:	C(PC[6a]2PdO)(CPdCH)(CCH)(H)	C(CC[6a]H)(CCHP)(H)	H(CCCP)	C(PC[6a]2PdO)(CPdCH)(CCH)(H)	C(CC[6a]H)(CCHP)(H)	H(CCCP)	107.3500	0.000	1	107.3500	0.000	1	107.3500	0.000	1	107.3500	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	5:4:3:1:	4:1:1:	4:	P-5:C-4:C-3:H-1:	C-4:H-1:H-1:	C-4:	C(PPdCNS)(CH3)(CHH)(H)	C(CCHP)(H)2	H(CCCP)	C(PPdCNS)(CH3)(CHH)(H)	C(CCHP)(H)2	H(CCCP)	106.5420	4.093	2	106.5420	16.750	2	106.5420	16.750	2	106.5420	16.750	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	6:3:1:1:	4:3:1:	4:	C[5x3,5x5,20x6]-6:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCH)(H)2	C(CC[5x3,5x5,20x6]HH)(CCH)(H)	H(CC[5x3,5x5,20x6]CH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCH)(H)2	C(CC[5x3,5x5,20x6]HH)(CCH)(H)	H(CC[5x3,5x5,20x6]CH)	112.9815	2.220	2	112.9815	4.927	2	112.9815	4.927	2	111.4486	30.564	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	6:3:1:1:	4:3:1:	4:	C[5x3,5x5,20x6]-6:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CNO)(H)2	C(CC[5x3,5x5,20x6]HH)(NCH)(O)	H(CC[5x3,5x5,20x6]CH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CNO)(H)2	C(CC[5x3,5x5,20x6]HH)(NCH)(O)	H(CC[5x3,5x5,20x6]CH)	111.8739	6.317	10	111.8739	39.902	10	111.8739	39.902	10	111.4486	30.564	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	6:3:1:1:	4:3:1:	4:	C[5x3,5x5,20x6]-6:C-3:H-1:H-1:	C-4:N[5]-3:O-1:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CN[5]O)(H)2	C(CC[5x3,5x5,20x6]HH)(N[5]C[5]2)(O)	H(CC[5x3,5x5,20x6]CH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CN[5]O)(H)2	C(CC[5x3,5x5,20x6]HH)(N[5]C[5]2)(O)	H(CC[5x3,5x5,20x6]CH)	107.7895	0.029	2	107.7895	0.001	2	107.7895	0.001	2	111.4486	30.564	14	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	6:3:3:1:	4:3:1:	4:	C[5x3,5x5,20x6]-6:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCH)2(H)	C(CC[5x3,5x5,20x6]CH)(CCH)(H)	H(CC[5x3,5x5,20x6]CC)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCH)2(H)	C(CC[5x3,5x5,20x6]CH)(CCH)(H)	H(CC[5x3,5x5,20x6]CC)	107.2245	0.578	2	107.2245	0.334	2	107.2245	0.334	2	107.2245	0.334	2	109.2111	1.470	106327	109.2111	1.470	106327
490	930	951	0:SP3_SP-NON_SP2	C	C	H	6:4:3:1:	4:2:1:	4:	C[3]-6:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:	C(C[3]C[3]2H3)(CH3)(COO)(H)	C(CC[3]CH)(OC[6])(O)	H(CC[3]CC)	C(C[3]C[3]2H3)(CH3)(COO)(H)	C(CC[3]CH)(OC[6])(O)	H(CC[3]CC)	105.1260	0.000	1	105.1260	0.000	1	105.1260	0.000	1	105.1260	0.000	1	109.2111	1.470	106327	109.2111	1.470	106327