893	490	941	0:SP2_SP2_SP3	O	C	N	2:4:	2:1:1:1:	3:2:	N-2:C-4:	O-2:H-1:H-1:H-1:	C[4]-3:O-2:	O(NC[4])(CH3)	C(ON)(H)3	N(C[4]C[4]N[4])(OC)	O(NC[4])(CH3)	C(ON)(H)3	N(C[4]C[4]N[4])(OC)	107.9940	0.583	2	107.9940	0.339	2	107.9940	0.339	2	108.1962	1.094	32	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	2:4:	2:1:1:1:	3:2:	N-2:C-4:	O-2:H-1:H-1:H-1:	C[5a]-3:O-2:	O(NC[5a])(CH3)	C(ON)(H)3	N(C[5a]C[5a,6a]O[5a])(OC)	O(NC[5a])(CH3)	C(ON)(H)3	N(C[5a]C[5a,6a]O[5a])(OC)	108.9100	0.000	1	108.9100	0.000	1	108.9100	0.000	1	108.1962	1.094	32	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	2:4:	2:1:1:1:	3:2:	N-2:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:	O(NC[6])(CH3)	C(ON)(H)3	N(C[6]C[5,6]N[6])(OC)	O(NC[6])(CH3)	C(ON)(H)3	N(C[6]C[5,6]N[6])(OC)	108.9785	1.198	8	108.9785	1.435	8	108.1887	1.221	28	108.1962	1.094	32	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	2:4:	2:1:1:1:	3:2:	N-2:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:	O(NC[6])(CH3)	C(ON)(H)3	N(C[6]C[5a,6]C[6,6a])(OC)	O(NC[6])(CH3)	C(ON)(H)3	N(C[6]C[5a,6]C[6,6a])(OC)	108.8770	0.000	1	108.8770	0.000	1	108.1887	1.221	28	108.1962	1.094	32	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	2:4:	2:1:1:1:	3:2:	N-2:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:	O(NC[6])(CH3)	C(ON)(H)3	N(C[6]C[5a,6]N[6])(OC)	O(NC[6])(CH3)	C(ON)(H)3	N(C[6]C[5a,6]N[6])(OC)	105.8140	0.000	1	105.8140	0.000	1	108.1887	1.221	28	108.1962	1.094	32	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	2:4:	2:1:1:1:	3:2:	N-2:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:	O(NC[6])(CH3)	C(ON)(H)3	N(C[6]C[6,6a]O[6])(OC)	O(NC[6])(CH3)	C(ON)(H)3	N(C[6]C[6,6a]O[6])(OC)	107.9262	0.613	6	107.9262	0.376	6	108.1887	1.221	28	108.1962	1.094	32	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	2:4:	2:1:1:1:	3:2:	N-2:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:	O(NC[6])(CH3)	C(ON)(H)3	N(C[6]C[6]2)(OC)	O(NC[6])(CH3)	C(ON)(H)3	N(C[6]C[6]2)(OC)	107.9339	0.891	12	107.9339	0.795	12	108.1887	1.221	28	108.1962	1.094	32	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	2:4:	2:1:1:1:	3:2:	N-2:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:	O(NC[6a])(CH3)	C(ON)(H)3	N(C[6a]C[6a,6a]2)(OC)	O(NC[6a])(CH3)	C(ON)(H)3	N(C[6a]C[6a,6a]2)(OC)	108.0970	0.000	1	108.0970	0.000	1	108.0970	0.000	1	108.1962	1.094	32	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	2:4:	3:2:1:1:	3:2:	N-2:C-4:	C-3:O-2:H-1:H-1:	C[6]-3:O-2:	O(NC[6])(CCHH)	C(CC[6a]O)(ON)(H)2	N(C[6]C[6,6a]C[6])(OC)	O(NC[6])(CCHH)	C(CC[6a]O)(ON)(H)2	N(C[6]C[6,6a]C[6])(OC)	107.9910	0.000	1	107.9910	0.000	1	108.0613	0.059	3	108.0613	0.059	3	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	2:4:	3:2:1:1:	3:2:	N-2:C-4:	C-3:O-2:H-1:H-1:	C[6]-3:O-2:	O(NC[6])(CCHH)	C(COO)(ON)(H)2	N(C[6]C[6]2)(OC)	O(NC[6])(CCHH)	C(COO)(ON)(H)2	N(C[6]C[6]2)(OC)	108.0965	0.333	2	108.0965	0.111	2	108.0613	0.059	3	108.0613	0.059	3	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	2:4:	4:2:1:1:	3:2:	N-2:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:	O(NC[5])(CCHH)	C(CCHH)(ON)(H)2	N(C[5]C[5]O[5])(OC)	O(NC[5])(CCHH)	C(CCHH)(ON)(H)2	N(C[5]C[5]O[5])(OC)	107.3410	0.000	1	107.3410	0.000	1	107.3410	0.000	1	107.3410	0.000	1	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	2:4:	4:4:3:2:	3:2:	N-2:C-4:	C-4:C-4:C-3:O-2:	C[5]-3:O-2:	O(NC[5])(CC3)	C(CH3)2(CNO)(ON)	N(C[5]C[5,6a]2)(OC)	O(NC[5])(CC3)	C(CH3)2(CNO)(ON)	N(C[5]C[5,6a]2)(OC)	109.2340	0.000	1	109.2340	0.000	1	109.2340	0.000	1	109.2340	0.000	1	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	2:4:	4:4:4:2:	3:2:	N-2:C-4:	C-4:C-4:C-4:O-2:	C[6]-3:O-2:	O(NC[6])(CC3)	C(CH3)3(ON)	N(C[6]C[6,6a]N[6])(OC)	O(NC[6])(CC3)	C(CH3)3(ON)	N(C[6]C[6,6a]N[6])(OC)	110.5000	0.000	1	110.5000	0.000	1	110.5000	0.000	1	110.5000	0.000	1	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	2:1:1:1:	3:2:	C-4:N-2:	O-2:H-1:H-1:H-1:	C-3:O-2:	O(CH3)(NC)	C(ON)(H)3	N(CCC)(OC)	O(CH3)(NC)	C(ON)(H)3	N(CCC)(OC)	108.7951	0.620	15	108.7951	0.384	15	108.5460	0.716	74	108.4926	0.708	80	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	2:1:1:1:	3:2:	C-4:N-2:	O-2:H-1:H-1:H-1:	C-3:O-2:	O(CH3)(NC)	C(ON)(H)3	N(CCH)(OC)	O(CH3)(NC)	C(ON)(H)3	N(CCH)(OC)	109.1748	0.519	4	109.1748	0.270	4	108.5460	0.716	74	108.4926	0.708	80	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	2:1:1:1:	3:2:	C-4:N-2:	O-2:H-1:H-1:H-1:	C-3:O-2:	O(CH3)(NC)	C(ON)(H)3	N(CC[5]C)(OC)	O(CH3)(NC)	C(ON)(H)3	N(CC[5]C)(OC)	107.9183	0.429	4	107.9183	0.184	4	108.5460	0.716	74	108.4926	0.708	80	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	2:1:1:1:	3:2:	C-4:N-2:	O-2:H-1:H-1:H-1:	C-3:O-2:	O(CH3)(NC)	C(ON)(H)3	N(CC[5]O)(OC)	O(CH3)(NC)	C(ON)(H)3	N(CC[5]O)(OC)	108.2290	0.000	1	108.2290	0.000	1	108.5460	0.716	74	108.4926	0.708	80	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	2:1:1:1:	3:2:	C-4:N-2:	O-2:H-1:H-1:H-1:	C-3:O-2:	O(CH3)(NC)	C(ON)(H)3	N(CC[5a]2)(OC)	O(CH3)(NC)	C(ON)(H)3	N(CC[5a]2)(OC)	106.6120	0.000	1	106.6120	0.000	1	108.5460	0.716	74	108.4926	0.708	80	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	2:1:1:1:	3:2:	C-4:N-2:	O-2:H-1:H-1:H-1:	C-3:O-2:	O(CH3)(NC)	C(ON)(H)3	N(CC[5a]C)(OC)	O(CH3)(NC)	C(ON)(H)3	N(CC[5a]C)(OC)	109.6118	0.812	5	109.6118	0.659	5	108.5460	0.716	74	108.4926	0.708	80	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	2:1:1:1:	3:2:	C-4:N-2:	O-2:H-1:H-1:H-1:	C-3:O-2:	O(CH3)(NC)	C(ON)(H)3	N(CC[5a]C[6a])(OC)	O(CH3)(NC)	C(ON)(H)3	N(CC[5a]C[6a])(OC)	109.6260	0.000	1	109.6260	0.000	1	108.5460	0.716	74	108.4926	0.708	80	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	2:1:1:1:	3:2:	C-4:N-2:	O-2:H-1:H-1:H-1:	C-3:O-2:	O(CH3)(NC)	C(ON)(H)3	N(CC[6]C)(OC)	O(CH3)(NC)	C(ON)(H)3	N(CC[6]C)(OC)	107.4943	0.286	3	107.4943	0.082	3	108.5460	0.716	74	108.4926	0.708	80	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	2:1:1:1:	3:2:	C-4:N-2:	O-2:H-1:H-1:H-1:	C-3:O-2:	O(CH3)(NC)	C(ON)(H)3	N(CC[6a]2)(OC)	O(CH3)(NC)	C(ON)(H)3	N(CC[6a]2)(OC)	108.1264	0.425	10	108.1264	0.181	10	108.5460	0.716	74	108.4926	0.708	80	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	2:1:1:1:	3:2:	C-4:N-2:	O-2:H-1:H-1:H-1:	C-3:O-2:	O(CH3)(NC)	C(ON)(H)3	N(CC[6a]C)(OC)	O(CH3)(NC)	C(ON)(H)3	N(CC[6a]C)(OC)	108.4457	0.841	23	108.4457	0.708	23	108.5460	0.716	74	108.4926	0.708	80	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	2:1:1:1:	3:2:	C-4:N-2:	O-2:H-1:H-1:H-1:	C-3:O-2:	O(CH3)(NC)	C(ON)(H)3	N(CC[6a]H)(OC)	O(CH3)(NC)	C(ON)(H)3	N(CC[6a]H)(OC)	108.9482	1.051	5	108.9482	1.104	5	108.5460	0.716	74	108.4926	0.708	80	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	2:1:1:1:	3:2:	C-4:N-2:	O-2:H-1:H-1:H-1:	C-3:O-2:	O(CH3)(NC)	C(ON)(H)3	N(CHN)(OC)	O(CH3)(NC)	C(ON)(H)3	N(CHN)(OC)	108.4185	0.456	2	108.4185	0.208	2	108.5460	0.716	74	108.4926	0.708	80	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	2:1:1:1:	3:2:	C-4:N-2:	O-2:H-1:H-1:H-1:	N-3:O-2:	O(CH3)(NN)	C(ON)(H)3	N(NC[6a]O)(OC)	O(CH3)(NN)	C(ON)(H)3	N(NC[6a]O)(OC)	107.6325	0.070	2	107.6325	0.005	2	107.8337	0.166	6	108.4926	0.708	80	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	2:1:1:1:	3:2:	C-4:N-2:	O-2:H-1:H-1:H-1:	N-3:O-2:	O(CH3)(NN)	C(ON)(H)3	N(NNO)(OC)	O(CH3)(NN)	C(ON)(H)3	N(NNO)(OC)	108.1287	0.354	3	108.1287	0.125	3	107.8337	0.166	6	108.4926	0.708	80	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	2:1:1:1:	3:2:	C-4:N-2:	O-2:H-1:H-1:H-1:	N-3:O-2:	O(CH3)(NN)	C(ON)(H)3	N(NN[6]O)(OC)	O(CH3)(NN)	C(ON)(H)3	N(NN[6]O)(OC)	107.3510	0.000	1	107.3510	0.000	1	107.8337	0.166	6	108.4926	0.708	80	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	2:2:1:1:	3:2:	C-4:N-2:	O-2:O-2:H-1:H-1:	C-3:O-2:	O(CHHO)(NC)	C(ON)2(H)2	N(CC[6a]C)(OC)	O(CHHO)(NC)	C(ON)2(H)2	N(CC[6a]C)(OC)	107.8045	0.425	2	107.8045	0.181	2	107.8045	0.181	2	107.8045	0.181	2	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C-3:O-2:H-1:H-1:	C-3:O-2:	O(CCHH)(NC)	C(CCN)(ON)(H)2	N(CCC)(OC)	O(CCHH)(NC)	C(CCN)(ON)(H)2	N(CCC)(OC)	107.9890	0.400	2	107.9890	0.160	2	107.7290	0.193	9	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C-3:O-2:H-1:H-1:	C-3:O-2:	O(CCHH)(NC)	C(COO)(ON)(H)2	N(CC[5]C)(OC)	O(CCHH)(NC)	C(COO)(ON)(H)2	N(CC[5]C)(OC)	107.6470	0.000	1	107.6470	0.000	1	107.7290	0.193	9	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C-3:O-2:H-1:H-1:	C-3:O-2:	O(CCHH)(NC)	C(COO)(ON)(H)2	N(CC[5a]C)(OC)	O(CCHH)(NC)	C(COO)(ON)(H)2	N(CC[5a]C)(OC)	107.2070	0.000	1	107.2070	0.000	1	107.7290	0.193	9	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C-3:O-2:H-1:H-1:	C-3:O-2:	O(CCHH)(NC)	C(COO)(ON)(H)2	N(CC[6a]C)(OC)	O(CCHH)(NC)	C(COO)(ON)(H)2	N(CC[6a]C)(OC)	107.8155	0.538	4	107.8155	0.289	4	107.7290	0.193	9	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C-3:O-2:H-1:H-1:	C-3:O-2:	O(CCHH)(NC)	C(COO)(ON)(H)2	N(CC[6a]Cl)(OC)	O(CCHH)(NC)	C(COO)(ON)(H)2	N(CC[6a]Cl)(OC)	107.4670	0.000	1	107.4670	0.000	1	107.7290	0.193	9	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C[5a]-3:O-2:H-1:H-1:	C-3:O-2:	O(CC[5a]HH)(NC)	C(C[5a]C[5a]N[5a])(ON)(H)2	N(CC[5]H)(OC)	O(CC[5a]HH)(NC)	C(C[5a]C[5a]N[5a])(ON)(H)2	N(CC[5]H)(OC)	108.2730	0.000	1	108.2730	0.000	1	108.1661	0.343	7	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C[5a]-3:O-2:H-1:H-1:	C-3:O-2:	O(CC[5a]HH)(NC)	C(C[5a]C[5a]O[5a])(ON)(H)2	N(CC[6a]H)(OC)	O(CC[5a]HH)(NC)	C(C[5a]C[5a]O[5a])(ON)(H)2	N(CC[6a]H)(OC)	108.1920	0.185	2	108.1920	0.034	2	108.1661	0.343	7	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C[5a]-3:O-2:H-1:H-1:	C-3:O-2:	O(CC[5a]HH)(NC)	C(C[5a]C[5a]S[5a])(ON)(H)2	N(CC[5a]H)(OC)	O(CC[5a]HH)(NC)	C(C[5a]C[5a]S[5a])(ON)(H)2	N(CC[5a]H)(OC)	107.5450	0.498	2	107.5450	0.248	2	108.1661	0.343	7	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C[5a]-3:O-2:H-1:H-1:	C-3:O-2:	O(CC[5a]HH)(NC)	C(C[5a]N[5a]S[5a])(ON)(H)2	N(CC[5a]H)(OC)	O(CC[5a]HH)(NC)	C(C[5a]N[5a]S[5a])(ON)(H)2	N(CC[5a]H)(OC)	109.1570	0.000	1	109.1570	0.000	1	108.1661	0.343	7	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C[5a]-3:O-2:H-1:H-1:	C-3:O-2:	O(CC[5a]HH)(NC)	C(C[5a]N[5a]S[5a])(ON)(H)2	N(CC[6a]H)(OC)	O(CC[5a]HH)(NC)	C(C[5a]N[5a]S[5a])(ON)(H)2	N(CC[6a]H)(OC)	108.2590	0.000	1	108.2590	0.000	1	108.1661	0.343	7	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C[6a]-3:O-2:H-1:H-1:	C-3:O-2:	O(CC[6a]HH)(NC)	C(C[6a]C[6a,6a]2)(ON)(H)2	N(CC[6a]H)(OC)	O(CC[6a]HH)(NC)	C(C[6a]C[6a,6a]2)(ON)(H)2	N(CC[6a]H)(OC)	106.7370	0.000	1	106.7370	0.000	1	108.1635	0.690	38	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C[6a]-3:O-2:H-1:H-1:	C-3:O-2:	O(CC[6a]HH)(NC)	C(C[6a]C[6a]2)(ON)(H)2	N(CCC)(OC)	O(CC[6a]HH)(NC)	C(C[6a]C[6a]2)(ON)(H)2	N(CCC)(OC)	108.1105	0.749	2	108.1105	0.561	2	108.1635	0.690	38	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C[6a]-3:O-2:H-1:H-1:	C-3:O-2:	O(CC[6a]HH)(NC)	C(C[6a]C[6a]2)(ON)(H)2	N(CCH)(OC)	O(CC[6a]HH)(NC)	C(C[6a]C[6a]2)(ON)(H)2	N(CCH)(OC)	109.9550	0.000	1	109.9550	0.000	1	108.1635	0.690	38	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C[6a]-3:O-2:H-1:H-1:	C-3:O-2:	O(CC[6a]HH)(NC)	C(C[6a]C[6a]2)(ON)(H)2	N(CC[3]C)(OC)	O(CC[6a]HH)(NC)	C(C[6a]C[6a]2)(ON)(H)2	N(CC[3]C)(OC)	107.5620	0.000	1	107.5620	0.000	1	108.1635	0.690	38	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C[6a]-3:O-2:H-1:H-1:	C-3:O-2:	O(CC[6a]HH)(NC)	C(C[6a]C[6a]2)(ON)(H)2	N(CC[5a]C)(OC)	O(CC[6a]HH)(NC)	C(C[6a]C[6a]2)(ON)(H)2	N(CC[5a]C)(OC)	106.9257	0.844	3	106.9257	0.712	3	108.1635	0.690	38	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C[6a]-3:O-2:H-1:H-1:	C-3:O-2:	O(CC[6a]HH)(NC)	C(C[6a]C[6a]2)(ON)(H)2	N(CC[5a]H)(OC)	O(CC[6a]HH)(NC)	C(C[6a]C[6a]2)(ON)(H)2	N(CC[5a]H)(OC)	108.1273	0.343	6	108.1273	0.117	6	108.1635	0.690	38	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C[6a]-3:O-2:H-1:H-1:	C-3:O-2:	O(CC[6a]HH)(NC)	C(C[6a]C[6a]2)(ON)(H)2	N(CC[6a]C)(OC)	O(CC[6a]HH)(NC)	C(C[6a]C[6a]2)(ON)(H)2	N(CC[6a]C)(OC)	108.0390	0.546	3	108.0390	0.298	3	108.1635	0.690	38	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C[6a]-3:O-2:H-1:H-1:	C-3:O-2:	O(CC[6a]HH)(NC)	C(C[6a]C[6a]2)(ON)(H)2	N(CC[6a]H)(OC)	O(CC[6a]HH)(NC)	C(C[6a]C[6a]2)(ON)(H)2	N(CC[6a]H)(OC)	108.7080	0.948	9	108.7080	0.899	9	108.1635	0.690	38	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C[6a]-3:O-2:H-1:H-1:	C-3:O-2:	O(CC[6a]HH)(NC)	C(C[6a]C[6a]2)(ON)(H)2	N(CHN)(OC)	O(CC[6a]HH)(NC)	C(C[6a]C[6a]2)(ON)(H)2	N(CHN)(OC)	108.1803	0.044	3	108.1803	0.002	3	108.1635	0.690	38	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C[6a]-3:O-2:H-1:H-1:	C-3:O-2:	O(CC[6a]HH)(NC)	C(C[6a]C[6a]N[6a])(ON)(H)2	N(CC[5a]H)(OC)	O(CC[6a]HH)(NC)	C(C[6a]C[6a]N[6a])(ON)(H)2	N(CC[5a]H)(OC)	108.2560	0.000	1	108.2560	0.000	1	108.1635	0.690	38	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C[6a]-3:O-2:H-1:H-1:	C-3:O-2:	O(CC[6a]HH)(NC)	C(C[6a]C[6a]N[6a])(ON)(H)2	N(CHN)(OC)	O(CC[6a]HH)(NC)	C(C[6a]C[6a]N[6a])(ON)(H)2	N(CHN)(OC)	108.1140	0.563	8	108.1140	0.317	8	108.1635	0.690	38	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C[6a]-3:O-2:H-1:H-1:	C[5]-3:O-2:	O(CC[6a]HH)(NC[5])	C(C[6a]C[6a]2)(ON)(H)2	N(C[5]C[5,5]C[5])(OC)	O(CC[6a]HH)(NC[5])	C(C[6a]C[6a]2)(ON)(H)2	N(C[5]C[5,5]C[5])(OC)	107.9285	0.804	4	107.9285	0.646	4	107.6364	0.911	5	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C[6a]-3:O-2:H-1:H-1:	C[5]-3:O-2:	O(CC[6a]HH)(NC[5])	C(C[6a]C[6a]2)(ON)(H)2	N(C[5]C[5]O[5])(OC)	O(CC[6a]HH)(NC[5])	C(C[6a]C[6a]2)(ON)(H)2	N(C[5]C[5]O[5])(OC)	106.4680	0.000	1	106.4680	0.000	1	107.6364	0.911	5	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C[6a]-3:O-2:H-1:H-1:	C[6,6]-3:O-2:	O(CC[6a]HH)(NC[6,6])	C(C[6a]C[6a]2)(ON)(H)2	N(C[6,6]C[6,6]2)(OC)	O(CC[6a]HH)(NC[6,6])	C(C[6a]C[6a]2)(ON)(H)2	N(C[6,6]C[6,6]2)(OC)	106.8850	0.000	1	106.8850	0.000	1	106.8850	0.000	1	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C[6a]-3:O-2:H-1:H-1:	C[6]-3:O-2:	O(CC[6a]HH)(NC[6])	C(C[6a]C[6a]2)(ON)(H)2	N(C[6]C[5,6]C[6])(OC)	O(CC[6a]HH)(NC[6])	C(C[6a]C[6a]2)(ON)(H)2	N(C[6]C[5,6]C[6])(OC)	107.8010	0.410	2	107.8010	0.168	2	107.8497	0.455	10	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C[6a]-3:O-2:H-1:H-1:	C[6]-3:O-2:	O(CC[6a]HH)(NC[6])	C(C[6a]C[6a]2)(ON)(H)2	N(C[6]C[6]2)(OC)	O(CC[6a]HH)(NC[6])	C(C[6a]C[6a]2)(ON)(H)2	N(C[6]C[6]2)(OC)	107.8383	0.805	7	107.8383	0.648	7	107.8497	0.455	10	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C[6a]-3:O-2:H-1:H-1:	C[6]-3:O-2:	O(CC[6a]HH)(NC[6])	C(C[6a]C[6a]2)(ON)(H)2	N(C[6]C[6]O[6])(OC)	O(CC[6a]HH)(NC[6])	C(C[6a]C[6a]2)(ON)(H)2	N(C[6]C[6]O[6])(OC)	108.0270	0.000	1	108.0270	0.000	1	107.8497	0.455	10	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:2:1:1:	3:2:	C-4:N-2:	C[6a]-3:O-2:H-1:H-1:	N-3:O-2:	O(CC[6a]HH)(NN)	C(C[6a]C[6a]2)(ON)(H)2	N(NNO)(OC)	O(CC[6a]HH)(NN)	C(C[6a]C[6a]2)(ON)(H)2	N(NNO)(OC)	107.2982	0.708	4	107.2982	0.501	4	107.2982	0.501	4	107.9689	0.607	74	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:3:2:1:	3:2:	C-4:N-2:	C[6a]-3:C-3:O-2:H-1:	C-3:O-2:	O(CC[6a]CH)(NC)	C(C[6a]C[6a]2)(CCH)(ON)(H)	N(CC[6a]C)(OC)	O(CC[6a]CH)(NC)	C(C[6a]C[6a]2)(CCH)(ON)(H)	N(CC[6a]C)(OC)	109.7280	0.000	1	109.7280	0.000	1	109.7280	0.000	1	109.7280	0.000	1	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:3:3:2:	2:2:	C-4:N-2:	C[6a]-3:C[6a]-3:C[6a]-3:O-2:	N-2:O-2:	O(CC[6a]3)(NN)	C(C[6a]C[6a]2)3(ON)	N(NC[5])(OC)	O(CC[6a]3)(NN)	C(C[6a]C[6a]2)3(ON)	N(NC[5])(OC)	112.4230	0.000	1	112.4230	0.000	1	111.5455	1.540	2	111.5455	1.540	2	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:3:3:2:	2:2:	C-4:N-2:	C[6a]-3:C[6a]-3:C[6a]-3:O-2:	N-2:O-2:	O(CC[6a]3)(NN)	C(C[6a]C[6a]2)3(ON)	N(NP)(OC)	O(CC[6a]3)(NN)	C(C[6a]C[6a]2)3(ON)	N(NP)(OC)	110.6680	0.000	1	110.6680	0.000	1	111.5455	1.540	2	111.5455	1.540	2	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	3:3:3:2:	3:2:	C-4:N-2:	C[6a]-3:C[6a]-3:C[6a]-3:O-2:	C[5]-3:O-2:	O(CC[6a]3)(NC[5])	C(C[6a]C[6a]2)3(ON)	N(C[5]N[5]2)(OC)	O(CC[6a]3)(NC[5])	C(C[6a]C[6a]2)3(ON)	N(C[5]N[5]2)(OC)	109.5920	0.000	1	109.5920	0.000	1	109.5920	0.000	1	109.5920	0.000	1	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	4:2:1:1:	3:2:	C-4:N-2:	C-4:O-2:H-1:H-1:	C-3:O-2:	O(CCHH)(NC)	C(CCHH)(ON)(H)2	N(CC[5a]C)(OC)	O(CCHH)(NC)	C(CCHH)(ON)(H)2	N(CC[5a]C)(OC)	109.1410	0.000	1	109.1410	0.000	1	108.8747	0.647	54	108.8747	0.647	54	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	4:2:1:1:	3:2:	C-4:N-2:	C-4:O-2:H-1:H-1:	C-3:O-2:	O(CCHH)(NC)	C(CCHH)(ON)(H)2	N(CC[6a]C)(OC)	O(CCHH)(NC)	C(CCHH)(ON)(H)2	N(CC[6a]C)(OC)	108.6142	0.852	11	108.6142	0.726	11	108.8747	0.647	54	108.8747	0.647	54	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	4:2:1:1:	3:2:	C-4:N-2:	C-4:O-2:H-1:H-1:	C-3:O-2:	O(CCHH)(NC)	C(CCHH)(ON)(H)2	N(CC[6a]H)(OC)	O(CCHH)(NC)	C(CCHH)(ON)(H)2	N(CC[6a]H)(OC)	109.1827	0.775	12	109.1827	0.601	12	108.8747	0.647	54	108.8747	0.647	54	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	4:2:1:1:	3:2:	C-4:N-2:	C-4:O-2:H-1:H-1:	C-3:O-2:	O(CCHH)(NC)	C(CC[6a]CO)(ON)(H)2	N(CC[5a]C)(OC)	O(CCHH)(NC)	C(CC[6a]CO)(ON)(H)2	N(CC[5a]C)(OC)	109.8880	0.000	1	109.8880	0.000	1	108.8747	0.647	54	108.8747	0.647	54	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	4:2:1:1:	3:2:	C-4:N-2:	C-4:O-2:H-1:H-1:	C-3:O-2:	O(CCHH)(NC)	C(CH3)(ON)(H)2	N(CC[5a]C)(OC)	O(CCHH)(NC)	C(CH3)(ON)(H)2	N(CC[5a]C)(OC)	108.4450	0.000	1	108.4450	0.000	1	108.8747	0.647	54	108.8747	0.647	54	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	4:2:1:1:	3:2:	C-4:N-2:	C-4:O-2:H-1:H-1:	C-3:O-2:	O(CCHH)(NC)	C(CH3)(ON)(H)2	N(CC[5a]C[6a])(OC)	O(CCHH)(NC)	C(CH3)(ON)(H)2	N(CC[5a]C[6a])(OC)	108.2870	0.000	1	108.2870	0.000	1	108.8747	0.647	54	108.8747	0.647	54	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	4:2:1:1:	3:2:	C-4:N-2:	C-4:O-2:H-1:H-1:	C-3:O-2:	O(CCHH)(NC)	C(CH3)(ON)(H)2	N(CC[6a]O)(OC)	O(CCHH)(NC)	C(CH3)(ON)(H)2	N(CC[6a]O)(OC)	108.4310	0.000	1	108.4310	0.000	1	108.8747	0.647	54	108.8747	0.647	54	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	4:2:1:1:	3:2:	C-4:N-2:	C-4:O-2:H-1:H-1:	C-3:O-2:	O(CCHH)(NC)	C(CHHO)(ON)(H)2	N(CCC)(OC)	O(CCHH)(NC)	C(CHHO)(ON)(H)2	N(CCC)(OC)	107.3975	0.279	2	107.3975	0.078	2	108.8747	0.647	54	108.8747	0.647	54	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	4:2:1:1:	3:2:	C-4:N-2:	C-4:O-2:H-1:H-1:	C-3:O-2:	O(CCHH)(NC)	C(CHHO)(ON)(H)2	N(CC[6a]C)(OC)	O(CCHH)(NC)	C(CHHO)(ON)(H)2	N(CC[6a]C)(OC)	108.6010	0.076	2	108.6010	0.006	2	108.8747	0.647	54	108.8747	0.647	54	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	4:2:1:1:	3:2:	C-4:N-2:	C-4:O-2:H-1:H-1:	C-3:O-2:	O(CCHH)(NC)	C(CHHO)(ON)(H)2	N(CC[6a]H)(OC)	O(CCHH)(NC)	C(CHHO)(ON)(H)2	N(CC[6a]H)(OC)	109.0044	0.747	22	109.0044	0.558	22	108.8747	0.647	54	108.8747	0.647	54	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	4:4:2:1:	3:2:	C-4:N-2:	C-4:C-4:O-2:H-1:	C-3:O-2:	O(CCCH)(NC)	C(CCHH)2(ON)(H)	N(COO)(OC)	O(CCCH)(NC)	C(CCHH)2(ON)(H)	N(COO)(OC)	108.9090	0.000	1	108.9090	0.000	1	109.2260	0.555	4	109.2260	0.555	4	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	4:4:2:1:	3:2:	C-4:N-2:	C-4:C-4:O-2:H-1:	C-3:O-2:	O(CCCH)(NC)	C(CC[4]HH)(CH3)(ON)(H)	N(CC[6a]H)(OC)	O(CCCH)(NC)	C(CC[4]HH)(CH3)(ON)(H)	N(CC[6a]H)(OC)	108.9020	0.000	1	108.9020	0.000	1	109.2260	0.555	4	109.2260	0.555	4	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	4:4:2:1:	3:2:	C-4:N-2:	C-4:C-4:O-2:H-1:	C-3:O-2:	O(CCCH)(NC)	C(CH3)2(ON)(H)	N(CC[5a]C)(OC)	O(CCCH)(NC)	C(CH3)2(ON)(H)	N(CC[5a]C)(OC)	110.3380	0.000	1	110.3380	0.000	1	109.2260	0.555	4	109.2260	0.555	4	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	4:4:2:1:	3:2:	C-4:N-2:	C-4:C-4:O-2:H-1:	C-3:O-2:	O(CCCH)(NC)	C(CH3)2(ON)(H)	N(CC[6a]2)(OC)	O(CCCH)(NC)	C(CH3)2(ON)(H)	N(CC[6a]2)(OC)	108.7550	0.000	1	108.7550	0.000	1	109.2260	0.555	4	109.2260	0.555	4	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	4:4:3:2:	3:2:	C-4:N-2:	C-4:C-4:C-3:O-2:	C-3:O-2:	O(CC3)(NC)	C(CH3)2(COO)(ON)	N(CC[5a]C)(OC)	O(CC3)(NC)	C(CH3)2(COO)(ON)	N(CC[5a]C)(OC)	109.1970	0.000	1	109.1970	0.000	1	109.1970	0.000	1	109.1970	0.000	1	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	4:4:4:2:	3:2:	C-4:N-2:	C-4:C-4:C-4:O-2:	C-3:O-2:	O(CC3)(NC)	C(CH3)3(ON)	N(CC[6a]2)(OC)	O(CC3)(NC)	C(CH3)3(ON)	N(CC[6a]2)(OC)	110.5090	0.000	1	110.5090	0.000	1	110.6354	0.168	5	110.6354	0.168	5	108.4701	0.988	262	108.4701	0.988	262
893	490	941	0:SP2_SP2_SP3	O	C	N	4:2:	4:4:4:2:	3:2:	C-4:N-2:	C-4:C-4:C-4:O-2:	C-3:O-2:	O(CC3)(NC)	C(CH3)3(ON)	N(CC[6a]N)(OC)	O(CC3)(NC)	C(CH3)3(ON)	N(CC[6a]N)(OC)	110.6670	0.466	4	110.6670	0.217	4	110.6354	0.168	5	110.6354	0.168	5	108.4701	0.988	262	108.4701	0.988	262
893	490	945	0:SP3_SP3_SP3	O	C	P	3:4:	2:1:1:1:	3:3:2:	P-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:C[6]-3:O-2:	O(PC[6]2)(CH3)	C(OP)(H)3	P(C[6]C[6]N[6])2(OC)	O(PC[6]2)(CH3)	C(OP)(H)3	P(C[6]C[6]N[6])2(OC)	116.6720	0.000	1	116.6720	0.000	1	116.6720	0.000	1	116.6720	0.000	1	121.5502	24.167	26	121.5502	24.167	26
893	490	945	0:SP3_SP3_SP3	O	C	P	3:4:	2:1:1:1:	4:2:2:	P-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-2:	O(PC[5]O)(CH3)	C(OP)(H)3	P(C[5]C[5]2Fe)(OC)2	O(PC[5]O)(CH3)	C(OP)(H)3	P(C[5]C[5]2Fe)(OC)2	120.0220	4.585	2	120.0220	21.021	2	120.0220	21.021	2	120.0220	21.021	2	121.5502	24.167	26	121.5502	24.167	26
893	490	945	0:SP3_SP3_SP3	O	C	P	3:4:	2:1:1:1:	6:4:2:	P-3:C-4:	O-2:H-1:H-1:H-1:	C[5x3,5x5,20x6]-6:C[5]-4:O-2:	O(PC[5x3,5x5,20x6]C[5])(CH3)	C(OP)(H)3	P(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5]C[5]2Fe)(OC)	O(PC[5x3,5x5,20x6]C[5])(CH3)	C(OP)(H)3	P(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5]C[5]2Fe)(OC)	116.9320	0.000	1	116.9320	0.000	1	116.9320	0.000	1	116.9320	0.000	1	121.5502	24.167	26	121.5502	24.167	26
893	490	945	0:SP3_SP3_SP3	O	C	P	3:4:	4:2:1:1:	3:2:2:	P-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-2:	O(PC[6a]O)(CCHH)	C(CH3)(OP)(H)2	P(C[6a]C[6a,6a]C[6a])(OC)2	O(PC[6a]O)(CCHH)	C(CH3)(OP)(H)2	P(C[6a]C[6a,6a]C[6a])(OC)2	117.0390	0.147	2	117.0390	0.022	2	117.0390	0.022	2	117.0390	0.022	2	121.5502	24.167	26	121.5502	24.167	26
893	490	945	0:SP3_SP3_SP3	O	C	P	3:4:	4:2:1:1:	4:2:2:	P-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-2:	O(PC[5]O)(CCHH)	C(CH3)(OP)(H)2	P(C[5]C[5]2Fe)(OC)2	O(PC[5]O)(CCHH)	C(CH3)(OP)(H)2	P(C[5]C[5]2Fe)(OC)2	119.0558	2.403	4	119.0558	5.772	4	119.0558	5.772	4	119.0558	5.772	4	121.5502	24.167	26	121.5502	24.167	26
893	490	945	0:SP3_SP3_SP3	O	C	P	3:4:	4:2:1:1:	6:4:2:	P-3:C-4:	C-4:O-2:H-1:H-1:	C[5x3,5x5,20x6]-6:C[5]-4:O-2:	O(PC[5x3,5x5,20x6]C[5])(CCHH)	C(CH3)(OP)(H)2	P(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5]C[5]2Fe)(OC)	O(PC[5x3,5x5,20x6]C[5])(CCHH)	C(CH3)(OP)(H)2	P(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5]C[5]2Fe)(OC)	115.4565	0.390	2	115.4565	0.152	2	115.4565	0.152	2	115.4565	0.152	2	121.5502	24.167	26	121.5502	24.167	26
893	490	945	0:SP3_SP3_SP3	O	C	P	3:4:	4:4:2:1:	6:4:2:	P-3:C-4:	C-4:C-4:O-2:H-1:	C[5x3,5x5,20x6]-6:C[5]-4:O-2:	O(PC[5x3,5x5,20x6]C[5])(CCCH)	C(CH3)2(OP)(H)	P(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5]C[5]2Fe)(OC)	O(PC[5x3,5x5,20x6]C[5])(CCCH)	C(CH3)2(OP)(H)	P(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5]C[5]2Fe)(OC)	118.1780	0.000	1	118.1780	0.000	1	118.1780	0.000	1	118.1780	0.000	1	121.5502	24.167	26	121.5502	24.167	26
893	490	945	0:SP3_SP3_SP3	O	C	P	4:3:	3:4:4:2:	3:2:2:	C-4:P-3:	C[5]-3:C-4:C-4:O-2:	C[6a]-3:O-2:O-2:	O(CC[5]CC)(PC[6a]O)	C(C[5]N[5]O[5])(CH3)2(OP)	P(C[6a]C[6a]2)(OC)2	O(CC[5]CC)(PC[6a]O)	C(C[5]N[5]O[5])(CH3)2(OP)	P(C[6a]C[6a]2)(OC)2	122.6035	1.817	2	122.6035	3.300	2	122.6035	3.300	2	122.6035	3.300	2	121.5502	24.167	26	121.5502	24.167	26
893	490	945	0:SP3_SP3_SP3	O	C	P	4:3:	4:2:1:1:	2:2:2:	C-4:P-3:	C[3x6]-4:O-2:H-1:H-1:	O-2:O-2:O-2:	O(CC[3x6]HH)(POO)	C(C[3x6]C[6,6]3)(OP)(H)2	P(OC[6a])2(OC)	O(CC[3x6]HH)(POO)	C(C[3x6]C[6,6]3)(OP)(H)2	P(OC[6a])2(OC)	126.3130	0.000	1	126.3130	0.000	1	126.3130	0.000	1	126.3130	0.000	1	121.5502	24.167	26	121.5502	24.167	26
893	490	945	0:SP3_SP3_SP3	O	C	P	4:3:	4:3:3:2:	2:2:1:	C-4:P-3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-1:	O(CC[6a]2C[5])(POO)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OP)	P(OC)2(O)	O(CC[6a]2C[5])(POO)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OP)	P(OC)2(O)	132.0580	3.432	2	132.0580	11.781	2	132.0580	11.781	2	132.0580	11.781	2	121.5502	24.167	26	121.5502	24.167	26
893	490	945	0:SP3_SP3_SP3	O	C	P	4:3:	4:3:3:2:	3:2:2:	C-4:P-3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	N-3:O-2:O-2:	O(CC[6a]2C[5])(PNO)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OP)	P(NC[6]H)(OC)2	O(CC[6a]2C[5])(PNO)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OP)	P(NC[6]H)(OC)2	123.3223	1.366	6	123.3223	1.865	6	123.3223	1.865	6	123.3223	1.865	6	121.5502	24.167	26	121.5502	24.167	26
893	490	945	0:SP3_SP3_SP3	O	C	P	4:3:	4:4:2:1:	2:2:2:	C-4:P-3:	C-4:C-4:O-2:H-1:	O-2:O-2:O-2:	O(CCCH)(POO)	C(CHHN)(CH3)(OP)(H)	P(OC[6a])2(OC)	O(CCCH)(POO)	C(CHHN)(CH3)(OP)(H)	P(OC[6a])2(OC)	125.8475	6.223	2	125.8475	38.729	2	125.8475	38.729	2	125.8475	38.729	2	121.5502	24.167	26	121.5502	24.167	26
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	2:1:1:1:	2:	C-4:H-1:	O-2:C-1:H-1:H-1:	O-2:	O(CCHH)(H)	C(OH)(C)(H)2	H(OC)	O(CCHH)(H)	C(OH)(C)(H)2	H(OC)	111.1130	0.000	1	111.1130	0.000	1	111.1130	0.000	1	109.4672	25.064	4058	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	2:1:1:1:	2:	C-4:H-1:	O-2:H-1:H-1:H-1:	O-2:	O(CH3)(H)	C(OH)(H)3	H(OC)	O(CH3)(H)	C(OH)(H)3	H(OC)	109.4668	5.007	4057	109.4668	25.070	4057	109.4668	25.070	4057	109.4672	25.064	4058	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	2:2:1:1:	2:	C-4:H-1:	C-2:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC)(OH)(H)2	H(OC)	107.2982	2.172	10	107.2982	4.719	10	107.4927	4.664	11	106.9913	5.401	13	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	2:2:1:1:	2:	C-4:H-1:	C-2:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CN)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CN)(OH)(H)2	H(OC)	109.4380	0.000	1	109.4380	0.000	1	107.4927	4.664	11	106.9913	5.401	13	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	2:2:1:1:	2:	C-4:H-1:	O-2:S-2:H-1:H-1:	O-2:	O(CHHS)(H)	C(OH)(SC)(H)2	H(OC)	O(CHHS)(H)	C(OH)(SC)(H)2	H(OC)	104.2335	0.452	2	104.2335	0.204	2	104.2335	0.204	2	106.9913	5.401	13	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	2:4:2:1:	2:	C-4:H-1:	O-2:C-4:O-2:H-1:	O-2:	O(CCHO)(H)	C(ON[6])(CCl3)(OH)(H)	H(OC)	O(CCHO)(H)	C(ON[6])(CCl3)(OH)(H)	H(OC)	108.5330	3.742	2	108.5330	14.003	2	108.5330	14.003	2	108.5330	14.003	2	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CBC)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CBC)(OH)(H)2	H(OC)	109.4830	0.000	1	109.4830	0.000	1	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CCC)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CCC)(OH)(H)2	H(OC)	109.7866	2.188	28	109.7866	4.788	28	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CCH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CCH)(OH)(H)2	H(OC)	108.4914	2.562	21	108.4914	6.564	21	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CCI)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CCI)(OH)(H)2	H(OC)	105.4723	3.317	4	105.4723	11.005	4	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CCN)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CCN)(OH)(H)2	H(OC)	109.4395	0.047	2	109.4395	0.002	2	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CCO)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CCO)(OH)(H)2	H(OC)	109.6160	1.051	6	109.6160	1.105	6	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CCP)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CCP)(OH)(H)2	H(OC)	110.5710	0.000	1	110.5710	0.000	1	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[3]O)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[3]O)(OH)(H)2	H(OC)	105.8110	0.000	1	105.8110	0.000	1	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[4]C)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[4]C)(OH)(H)2	H(OC)	105.9790	0.806	2	105.9790	0.650	2	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[5,5]O)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[5,5]O)(OH)(H)2	H(OC)	103.2170	0.000	1	103.2170	0.000	1	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[5]C)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[5]C)(OH)(H)2	H(OC)	109.4757	0.020	3	109.4757	0.000	3	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[5]O)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[5]O)(OH)(H)2	H(OC)	108.5538	2.893	10	108.5538	8.367	10	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[5a]C)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[5a]C)(OH)(H)2	H(OC)	106.4910	0.000	1	106.4910	0.000	1	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[5a]O)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[5a]O)(OH)(H)2	H(OC)	106.0730	0.000	1	106.0730	0.000	1	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[6]C)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[6]C)(OH)(H)2	H(OC)	109.8514	0.830	5	109.8514	0.688	5	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[6]H)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[6]H)(OH)(H)2	H(OC)	110.4515	1.169	2	110.4515	1.366	2	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[6]O)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[6]O)(OH)(H)2	H(OC)	108.6920	2.383	7	108.6920	5.677	7	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[6a]C)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[6a]C)(OH)(H)2	H(OC)	109.4716	0.044	7	109.4716	0.002	7	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[6a]N)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[6a]N)(OH)(H)2	H(OC)	109.4810	0.000	1	109.4810	0.000	1	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[6a]O)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[6a]O)(OH)(H)2	H(OC)	106.9670	2.370	3	106.9670	5.615	3	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CHH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CHH)(OH)(H)2	H(OC)	109.0420	0.000	1	109.0420	0.000	1	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CHN)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CHN)(OH)(H)2	H(OC)	109.4595	0.062	2	109.4595	0.004	2	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CNO)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CNO)(OH)(H)2	H(OC)	109.6500	0.670	2	109.6500	0.449	2	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CN[6]O)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CN[6]O)(OH)(H)2	H(OC)	109.4699	0.038	7	109.4699	0.001	7	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(COO)(OH)(H)2	H(OC)	O(CCHH)(H)	C(COO)(OH)(H)2	H(OC)	108.6072	1.672	17	108.6072	2.797	17	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CSnC)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CSnC)(OH)(H)2	H(OC)	109.0223	1.143	7	109.0223	1.306	7	108.8748	4.653	143	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[5]-3:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5,6]C[5])(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5,6]C[5])(OH)(H)2	H(OC)	108.4433	0.888	3	108.4433	0.789	3	109.6418	4.447	38	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[5]-3:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5]2)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5]2)(OH)(H)2	H(OC)	109.1873	2.106	6	109.1873	4.434	6	109.6418	4.447	38	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[5]-3:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5]N[5])(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5]N[5])(OH)(H)2	H(OC)	109.2316	0.560	8	109.2316	0.313	8	109.6418	4.447	38	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[5]-3:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5]S[5])(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5]S[5])(OH)(H)2	H(OC)	109.4782	0.085	9	109.4782	0.007	9	109.6418	4.447	38	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[5]-3:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]N[5]2)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]N[5]2)(OH)(H)2	H(OC)	110.5898	3.480	11	110.5898	12.111	11	109.6418	4.447	38	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[5]-3:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]Se[5]C[5])(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]Se[5]C[5])(OH)(H)2	H(OC)	110.2890	0.000	1	110.2890	0.000	1	109.6418	4.447	38	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[5a]-3:O-2:H-1:H-1:	O-2:	O(CC[5a]HH)(H)	C(C[5a]C[5a,6]O[5a])(OH)(H)2	H(OC)	O(CC[5a]HH)(H)	C(C[5a]C[5a,6]O[5a])(OH)(H)2	H(OC)	105.6160	0.506	2	105.6160	0.256	2	108.6500	6.845	72	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[5a]-3:O-2:H-1:H-1:	O-2:	O(CC[5a]HH)(H)	C(C[5a]C[5a,6]S[5a])(OH)(H)2	H(OC)	O(CC[5a]HH)(H)	C(C[5a]C[5a,6]S[5a])(OH)(H)2	H(OC)	109.4830	0.000	1	109.4830	0.000	1	108.6500	6.845	72	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[5a]-3:O-2:H-1:H-1:	O-2:	O(CC[5a]HH)(H)	C(C[5a]C[5a,6a]C[5a])(OH)(H)2	H(OC)	O(CC[5a]HH)(H)	C(C[5a]C[5a,6a]C[5a])(OH)(H)2	H(OC)	109.5143	0.204	4	109.5143	0.042	4	108.6500	6.845	72	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[5a]-3:O-2:H-1:H-1:	O-2:	O(CC[5a]HH)(H)	C(C[5a]C[5a]2)(OH)(H)2	H(OC)	O(CC[5a]HH)(H)	C(C[5a]C[5a]2)(OH)(H)2	H(OC)	109.4530	0.000	1	109.4530	0.000	1	108.6500	6.845	72	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[5a]-3:O-2:H-1:H-1:	O-2:	O(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(OH)(H)2	H(OC)	O(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(OH)(H)2	H(OC)	109.0132	3.398	26	109.0132	11.548	26	108.6500	6.845	72	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[5a]-3:O-2:H-1:H-1:	O-2:	O(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(OH)(H)2	H(OC)	O(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(OH)(H)2	H(OC)	108.4797	1.664	16	108.4797	2.770	16	108.6500	6.845	72	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[5a]-3:O-2:H-1:H-1:	O-2:	O(CC[5a]HH)(H)	C(C[5a]C[5a]S[5a])(OH)(H)2	H(OC)	O(CC[5a]HH)(H)	C(C[5a]C[5a]S[5a])(OH)(H)2	H(OC)	107.1385	2.149	8	107.1385	4.620	8	108.6500	6.845	72	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[5a]-3:O-2:H-1:H-1:	O-2:	O(CC[5a]HH)(H)	C(C[5a]N[5a]2)(OH)(H)2	H(OC)	O(CC[5a]HH)(H)	C(C[5a]N[5a]2)(OH)(H)2	H(OC)	108.8355	1.065	8	108.8355	1.134	8	108.6500	6.845	72	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[5a]-3:O-2:H-1:H-1:	O-2:	O(CC[5a]HH)(H)	C(C[5a]N[5a]O[5a])(OH)(H)2	H(OC)	O(CC[5a]HH)(H)	C(C[5a]N[5a]O[5a])(OH)(H)2	H(OC)	109.4470	4.060	5	109.4470	16.485	5	108.6500	6.845	72	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[5a]-3:O-2:H-1:H-1:	O-2:	O(CC[5a]HH)(H)	C(C[5a]N[5a]S[5a])(OH)(H)2	H(OC)	O(CC[5a]HH)(H)	C(C[5a]N[5a]S[5a])(OH)(H)2	H(OC)	109.5280	0.000	1	109.5280	0.000	1	108.6500	6.845	72	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[6]-3:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[5,6]C[6])(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[5,6]C[6])(OH)(H)2	H(OC)	110.2300	0.862	4	110.2300	0.743	4	108.7819	10.530	109	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[6]-3:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[5,6]O[6])(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[5,6]O[6])(OH)(H)2	H(OC)	109.7660	0.000	1	109.7660	0.000	1	108.7819	10.530	109	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[6]-3:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[6,6]C[6])(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[6,6]C[6])(OH)(H)2	H(OC)	109.2115	3.967	12	109.2115	15.740	12	108.7819	10.530	109	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[6]-3:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	H(OC)	108.7038	3.349	78	108.7038	11.213	78	108.7819	10.530	109	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[6]-3:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[6]N[6])(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[6]N[6])(OH)(H)2	H(OC)	108.3645	2.542	14	108.3645	6.464	14	108.7819	10.530	109	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[6a]-3:O-2:Br-1:H-1:	O-2:	O(CC[6a]BrH)(H)	C(C[6a]C[6a]N[6a])(OH)(Br)(H)	H(OC)	O(CC[6a]BrH)(H)	C(C[6a]C[6a]N[6a])(OH)(Br)(H)	H(OC)	109.4720	0.000	1	109.4720	0.000	1	109.4720	0.000	1	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[6a]-3:O-2:H-1:H-1:	O-2:	O(CC[6a]HH)(H)	C(C[6a]C[5,6a]C[6a])(OH)(H)2	H(OC)	O(CC[6a]HH)(H)	C(C[6a]C[5,6a]C[6a])(OH)(H)2	H(OC)	106.5610	4.141	2	106.5610	17.146	2	108.8547	26.875	298	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[6a]-3:O-2:H-1:H-1:	O-2:	O(CC[6a]HH)(H)	C(C[6a]C[5a,6a]C[6a])(OH)(H)2	H(OC)	O(CC[6a]HH)(H)	C(C[6a]C[5a,6a]C[6a])(OH)(H)2	H(OC)	109.4760	0.038	2	109.4760	0.001	2	108.8547	26.875	298	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[6a]-3:O-2:H-1:H-1:	O-2:	O(CC[6a]HH)(H)	C(C[6a]C[6,6a]C[6a])(OH)(H)2	H(OC)	O(CC[6a]HH)(H)	C(C[6a]C[6,6a]C[6a])(OH)(H)2	H(OC)	108.0870	3.440	11	108.0870	11.834	11	108.8547	26.875	298	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[6a]-3:O-2:H-1:H-1:	O-2:	O(CC[6a]HH)(H)	C(C[6a]C[6a,6a]C[6a])(OH)(H)2	H(OC)	O(CC[6a]HH)(H)	C(C[6a]C[6a,6a]C[6a])(OH)(H)2	H(OC)	108.2067	1.404	14	108.2067	1.971	14	108.8547	26.875	298	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[6a]-3:O-2:H-1:H-1:	O-2:	O(CC[6a]HH)(H)	C(C[6a]C[6a]2)(OH)(H)2	H(OC)	O(CC[6a]HH)(H)	C(C[6a]C[6a]2)(OH)(H)2	H(OC)	109.0074	5.460	243	109.0074	29.813	243	108.8547	26.875	298	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[6a]-3:O-2:H-1:H-1:	O-2:	O(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(OH)(H)2	H(OC)	O(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(OH)(H)2	H(OC)	109.8492	3.076	17	109.8492	9.461	17	108.8547	26.875	298	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[6a]-3:O-2:H-1:H-1:	O-2:	O(CC[6a]HH)(H)	C(C[6a]C[6a]O[6a])(OH)(H)2	H(OC)	O(CC[6a]HH)(H)	C(C[6a]C[6a]O[6a])(OH)(H)2	H(OC)	105.1707	5.982	9	105.1707	35.782	9	108.8547	26.875	298	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	N-3:O-2:H-1:H-1:	O-2:	O(CHHN)(H)	C(NCC)(OH)(H)2	H(OC)	O(CHHN)(H)	C(NCC)(OH)(H)2	H(OC)	107.6160	0.000	1	107.6160	0.000	1	108.6160	0.992	4	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	N-3:O-2:H-1:H-1:	O-2:	O(CHHN)(H)	C(NCH)(OH)(H)2	H(OC)	O(CHHN)(H)	C(NCH)(OH)(H)2	H(OC)	107.9030	0.000	1	107.9030	0.000	1	108.6160	0.992	4	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	N-3:O-2:H-1:H-1:	O-2:	O(CHHN)(H)	C(NC[5a]C[6a])(OH)(H)2	H(OC)	O(CHHN)(H)	C(NC[5a]C[6a])(OH)(H)2	H(OC)	109.4725	0.005	2	109.4725	0.000	2	108.6160	0.992	4	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	N[5]-3:O-2:H-1:H-1:	O-2:	O(CN[5]HH)(H)	C(N[5]C[5,5]C[5])(OH)(H)2	H(OC)	O(CN[5]HH)(H)	C(N[5]C[5,5]C[5])(OH)(H)2	H(OC)	109.4675	0.026	2	109.4675	0.001	2	109.7188	0.320	5	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	N[5]-3:O-2:H-1:H-1:	O-2:	O(CN[5]HH)(H)	C(N[5]C[5]2)(OH)(H)2	H(OC)	O(CN[5]HH)(H)	C(N[5]C[5]2)(OH)(H)2	H(OC)	109.8863	0.731	3	109.8863	0.534	3	109.7188	0.320	5	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	N[5a]-3:O-2:H-1:H-1:	O-2:	O(CN[5a]HH)(H)	C(N[5a]C[5a,6a]C[5a])(OH)(H)2	H(OC)	O(CN[5a]HH)(H)	C(N[5a]C[5a,6a]C[5a])(OH)(H)2	H(OC)	109.1357	1.402	6	109.1357	1.965	6	109.0561	1.483	9	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	N[5a]-3:O-2:H-1:H-1:	O-2:	O(CN[5a]HH)(H)	C(N[5a]C[5a,6a]N[5a])(OH)(H)2	H(OC)	O(CN[5a]HH)(H)	C(N[5a]C[5a,6a]N[5a])(OH)(H)2	H(OC)	109.4780	0.000	1	109.4780	0.000	1	109.0561	1.483	9	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	N[5a]-3:O-2:H-1:H-1:	O-2:	O(CN[5a]HH)(H)	C(N[5a]C[5a]N[5a])(OH)(H)2	H(OC)	O(CN[5a]HH)(H)	C(N[5a]C[5a]N[5a])(OH)(H)2	H(OC)	107.7640	0.000	1	107.7640	0.000	1	109.0561	1.483	9	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	N[5a]-3:O-2:H-1:H-1:	O-2:	O(CN[5a]HH)(H)	C(N[5a]C[5a]S[5a])(OH)(H)2	H(OC)	O(CN[5a]HH)(H)	C(N[5a]C[5a]S[5a])(OH)(H)2	H(OC)	109.4490	0.000	1	109.4490	0.000	1	109.0561	1.483	9	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	P-3:O-2:H-1:H-1:	O-2:	O(CHHP)(H)	C(PCC)(OH)(H)2	H(OC)	O(CHHP)(H)	C(PCC)(OH)(H)2	H(OC)	103.9950	1.358	2	103.9950	1.843	2	103.9950	1.843	2	108.8638	15.482	681	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:2:1:	2:	C-4:H-1:	C-3:C-2:O-2:H-1:	O-2:	O(CCCH)(H)	C(CNO)(CN)(OH)(H)	H(OC)	O(CCCH)(H)	C(CNO)(CN)(OH)(H)	H(OC)	109.4720	0.000	1	109.4720	0.000	1	109.4720	0.000	1	108.3206	12.854	28	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:2:1:	2:	C-4:H-1:	C-3:N-2:O-2:H-1:	O-2:	O(CCHN)(H)	C(CNO)(NC)(OH)(H)	H(OC)	O(CCHN)(H)	C(CNO)(NC)(OH)(H)	H(OC)	107.6800	0.852	4	107.6800	0.726	4	107.6800	0.726	4	108.3206	12.854	28	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:2:1:	2:	C-4:H-1:	C-3:O-2:O-2:H-1:	O-2:	O(CCHO)(H)	C(CC[6a]O)(OC)(OH)(H)	H(OC)	O(CCHO)(H)	C(CC[6a]O)(OC)(OH)(H)	H(OC)	106.7657	2.336	3	106.7657	5.456	3	110.5424	42.409	5	108.3206	12.854	28	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:2:1:	2:	C-4:H-1:	C-3:O-2:O-2:H-1:	O-2:	O(CCHO)(H)	C(CC[6a]O)(OH)2(H)	H(OC)	O(CCHO)(H)	C(CC[6a]O)(OH)2(H)	H(OC)	116.2075	7.193	2	116.2075	51.745	2	110.5424	42.409	5	108.3206	12.854	28	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:2:1:	2:	C-4:H-1:	C[5]-3:O-2:O-2:H-1:	O-2:	O(CC[5]HO)(H)	C(C[5]N[5]2)(OH)2(H)	H(OC)	O(CC[5]HO)(H)	C(C[5]N[5]2)(OH)2(H)	H(OC)	104.9455	3.132	2	104.9455	9.808	2	104.9455	9.808	2	108.3206	12.854	28	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:2:1:	2:	C-4:H-1:	C[6]-3:O-2:O-2:H-1:	O-2:	O(CC[6]HO)(H)	C(C[6]C[6,6a]C[6])(OC)(OH)(H)	H(OC)	O(CC[6]HO)(H)	C(C[6]C[6,6a]C[6])(OC)(OH)(H)	H(OC)	112.2390	0.000	1	112.2390	0.000	1	109.7354	11.653	5	108.3206	12.854	28	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:2:1:	2:	C-4:H-1:	C[6]-3:O-2:O-2:H-1:	O-2:	O(CC[6]HO)(H)	C(C[6]C[6]2)(OC)(OH)(H)	H(OC)	O(CC[6]HO)(H)	C(C[6]C[6]2)(OC)(OH)(H)	H(OC)	108.3795	1.514	2	108.3795	2.292	2	109.7354	11.653	5	108.3206	12.854	28	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:2:1:	2:	C-4:H-1:	C[6]-3:O-2:O-2:H-1:	O-2:	O(CC[6]HO)(H)	C(C[6]C[6]N[6])(OH)2(H)	H(OC)	O(CC[6]HO)(H)	C(C[6]C[6]N[6])(OH)2(H)	H(OC)	109.8395	5.861	2	109.8395	34.354	2	109.7354	11.653	5	108.3206	12.854	28	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:2:1:	2:	C-4:H-1:	C[6a]-3:C-2:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC)(OH)(H)	H(OC)	107.3535	2.365	8	107.3535	5.592	8	107.5861	5.380	9	108.3206	12.854	28	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:2:1:	2:	C-4:H-1:	C[6a]-3:C-2:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CN)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CN)(OH)(H)	H(OC)	109.4470	0.000	1	109.4470	0.000	1	107.5861	5.380	9	108.3206	12.854	28	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:2:2:1:	2:	C-4:H-1:	C[6a]-3:O-2:O-2:H-1:	O-2:	O(CC[6a]HO)(H)	C(C[6a]C[6a]2)(OH)2(H)	H(OC)	O(CC[6a]HO)(H)	C(C[6a]C[6a]2)(OH)2(H)	H(OC)	106.6155	2.163	2	106.6155	4.679	2	106.6155	4.679	2	108.3206	12.854	28	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C-3:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCC)(CCO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCC)(CCO)(OH)(H)	H(OC)	109.4430	0.003	2	109.4430	0.000	2	108.8516	3.146	16	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C-3:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCH)2(OH)(H)	H(OC)	O(CCCH)(H)	C(CCH)2(OH)(H)	H(OC)	108.0913	1.975	3	108.0913	3.902	3	108.8516	3.146	16	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C-3:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCN)(COO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCN)(COO)(OH)(H)	H(OC)	109.4490	0.000	1	109.4490	0.000	1	108.8516	3.146	16	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C-3:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]C)(CC[6a]O)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]C)(CC[6a]O)(OH)(H)	H(OC)	104.8930	0.000	1	104.8930	0.000	1	108.8516	3.146	16	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C-3:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]C)(CNO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]C)(CNO)(OH)(H)	H(OC)	110.4380	0.000	1	110.4380	0.000	1	108.8516	3.146	16	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C-3:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]O)(CCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]O)(CCH)(OH)(H)	H(OC)	109.4960	0.000	1	109.4960	0.000	1	108.8516	3.146	16	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C-3:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CIrC)(CCP)(OH)(H)	H(OC)	O(CCCH)(H)	C(CIrC)(CCP)(OH)(H)	H(OC)	109.4110	0.000	1	109.4110	0.000	1	108.8516	3.146	16	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C-3:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(COO)2(OH)(H)	H(OC)	O(CCCH)(H)	C(COO)2(OH)(H)	H(OC)	108.5154	1.214	5	108.5154	1.474	5	108.8516	3.146	16	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C-3:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CSiC)(CNO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CSiC)(CNO)(OH)(H)	H(OC)	112.2010	0.000	1	112.2010	0.000	1	108.8516	3.146	16	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[5]-3:C-3:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]N[5])(COO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]N[5])(COO)(OH)(H)	H(OC)	109.4200	0.000	1	109.4200	0.000	1	109.4200	0.000	1	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[5]-3:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[5]H)(H)	C(C[5]N[5,5]N[5])(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[5]H)(H)	C(C[5]N[5,5]N[5])(C[6a]C[6a]2)(OH)(H)	H(OC)	108.4440	2.520	3	108.4440	6.348	3	108.4440	6.348	3	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[5]-3:N[5]-3:O-2:H-1:	O-2:	O(CC[5]N[5]H)(H)	C(C[5]C[5]N[5])(N[5]C[5]N[5])(OH)(H)	H(OC)	O(CC[5]N[5]H)(H)	C(C[5]C[5]N[5])(N[5]C[5]N[5])(OH)(H)	H(OC)	109.4880	0.004	2	109.4880	0.000	2	109.4880	0.000	2	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[5a]-3:C-3:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(OH)(H)	H(OC)	109.3940	0.000	1	109.3940	0.000	1	108.0677	3.447	7	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[5a]-3:C-3:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]C[5a,6a]C[5a])(CNO)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]C[5a,6a]C[5a])(CNO)(OH)(H)	H(OC)	105.9070	0.000	1	105.9070	0.000	1	108.0677	3.447	7	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[5a]-3:C-3:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]C[5a,6a]N[5a])(COO)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]C[5a,6a]N[5a])(COO)(OH)(H)	H(OC)	109.5220	0.000	1	109.5220	0.000	1	108.0677	3.447	7	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[5a]-3:C-3:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]C[5a]N[5a])(COO)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]C[5a]N[5a])(COO)(OH)(H)	H(OC)	107.4340	0.000	1	107.4340	0.000	1	108.0677	3.447	7	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[5a]-3:C-3:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(COO)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(COO)(OH)(H)	H(OC)	109.4710	0.033	2	109.4710	0.001	2	108.0677	3.447	7	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[5a]-3:C-3:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]C[5a]S[5a])(COO)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]C[5a]S[5a])(COO)(OH)(H)	H(OC)	105.2750	0.000	1	105.2750	0.000	1	108.0677	3.447	7	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[5a]-3:C[5a]-3:O-2:H-1:	O-2:	O(CC[5a]2H)(H)	C(C[5a]C[5a]2)2(OH)(H)	H(OC)	O(CC[5a]2H)(H)	C(C[5a]C[5a]2)2(OH)(H)	H(OC)	109.4630	0.000	1	109.4630	0.000	1	109.4630	0.000	1	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[5a]-3:C[6a]-3:O-2:H-1:	O-2:	O(CC[5a]C[6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])(OH)(H)	H(OC)	O(CC[5a]C[6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])(OH)(H)	H(OC)	110.1950	0.000	1	110.1950	0.000	1	108.9011	1.950	8	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[5a]-3:C[6a]-3:O-2:H-1:	O-2:	O(CC[5a]C[6a]H)(H)	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])(OH)(H)	H(OC)	O(CC[5a]C[6a]H)(H)	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])(OH)(H)	H(OC)	109.3720	0.000	1	109.3720	0.000	1	108.9011	1.950	8	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[5a]-3:C[6a]-3:O-2:H-1:	O-2:	O(CC[5a]C[6a]H)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[5a]C[6a]H)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OH)(H)	H(OC)	109.0973	0.747	4	109.0973	0.558	4	108.9011	1.950	8	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[5a]-3:C[6a]-3:O-2:H-1:	O-2:	O(CC[5a]C[6a]H)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[5a]C[6a]H)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(OH)(H)	H(OC)	105.7990	0.000	1	105.7990	0.000	1	108.9011	1.950	8	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[5a]-3:C[6a]-3:O-2:H-1:	O-2:	O(CC[5a]C[6a]H)(H)	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[5a]C[6a]H)(H)	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(OH)(H)	H(OC)	109.4540	0.000	1	109.4540	0.000	1	108.9011	1.950	8	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6]-3:C-3:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2)(CCH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2)(CCH)(OH)(H)	H(OC)	109.4960	0.518	2	109.4960	0.268	2	107.5125	14.267	9	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6]-3:C-3:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2)(CC[6]O)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2)(CC[6]O)(OH)(H)	H(OC)	109.5927	0.335	3	109.5927	0.112	3	107.5125	14.267	9	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6]-3:C-3:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2)(COO)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2)(COO)(OH)(H)	H(OC)	103.9306	7.845	2	103.9306	61.546	2	107.5125	14.267	9	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6]-3:C-3:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]N[6])(CNO)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]N[6])(CNO)(OH)(H)	H(OC)	105.9905	0.979	2	105.9905	0.959	2	107.5125	14.267	9	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C-3:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CBrC)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CBrC)(OH)(H)	H(OC)	109.2860	0.000	1	109.2860	0.000	1	109.2855	16.157	205	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C-3:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCC)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCC)(OH)(H)	H(OC)	110.8467	4.799	12	110.8467	23.035	12	109.2855	16.157	205	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C-3:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCH)(OH)(H)	H(OC)	109.4633	0.037	4	109.4633	0.001	4	109.2855	16.157	205	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C-3:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCN)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCN)(OH)(H)	H(OC)	110.2730	0.000	1	110.2730	0.000	1	109.2855	16.157	205	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C-3:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCO)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCO)(OH)(H)	H(OC)	105.3400	2.512	2	105.3400	6.308	2	109.2855	16.157	205	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C-3:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCP)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCP)(OH)(H)	H(OC)	109.2885	3.243	2	109.2885	10.520	2	109.2855	16.157	205	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C-3:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCS)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCS)(OH)(H)	H(OC)	110.7370	1.874	2	110.7370	3.511	2	109.2855	16.157	205	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C-3:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[5a]C)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[5a]C)(OH)(H)	H(OC)	109.4680	0.000	1	109.4680	0.000	1	109.2855	16.157	205	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C-3:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[5a]O)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[5a]O)(OH)(H)	H(OC)	107.8610	0.000	1	107.8610	0.000	1	109.2855	16.157	205	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C-3:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6]C)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6]C)(OH)(H)	H(OC)	109.4570	0.000	1	109.4570	0.000	1	109.2855	16.157	205	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C-3:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]C)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]C)(OH)(H)	H(OC)	109.5348	3.255	5	109.5348	10.594	5	109.2855	16.157	205	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C-3:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]N)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]N)(OH)(H)	H(OC)	109.9363	0.906	4	109.9363	0.821	4	109.2855	16.157	205	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C-3:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CNO)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CNO)(OH)(H)	H(OC)	108.8210	0.910	5	108.8210	0.828	5	109.2855	16.157	205	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C-3:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(COO)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(COO)(OH)(H)	H(OC)	109.3955	3.842	158	109.3955	14.763	158	109.2855	16.157	205	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C-3:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CSiC)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CSiC)(OH)(H)	H(OC)	102.5959	9.483	5	102.5959	89.924	5	109.2855	16.157	205	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C-3:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]N[6a])(CNO)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]N[6a])(CNO)(OH)(H)	H(OC)	109.4420	0.000	1	109.4420	0.000	1	109.2855	16.157	205	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C[5]-3:O-2:H-1:	O-2:	O(CC[6a]C[5]H)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)(H)	H(OC)	O(CC[6a]C[5]H)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)(H)	H(OC)	109.1527	0.849	7	109.1527	0.720	7	109.1895	0.628	8	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C[5]-3:O-2:H-1:	O-2:	O(CC[6a]C[5]H)(H)	C(C[6a]C[6a]N[6a])(C[5]C[5]2)(OH)(H)	H(OC)	O(CC[6a]C[5]H)(H)	C(C[6a]C[6a]N[6a])(C[5]C[5]2)(OH)(H)	H(OC)	109.4470	0.000	1	109.4470	0.000	1	109.1895	0.628	8	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C[6]-3:O-2:H-1:	O-2:	O(CC[6a]C[6]H)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(OH)(H)	H(OC)	O(CC[6a]C[6]H)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(OH)(H)	H(OC)	107.3014	2.733	9	107.3014	7.468	9	107.3014	7.468	9	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]2H)(H)	C(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]2H)(H)	C(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(OH)(H)	H(OC)	106.1100	0.000	1	106.1100	0.000	1	108.2631	5.717	36	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]2H)(H)	C(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]2H)(H)	C(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2)(OH)(H)	H(OC)	109.4740	0.000	1	109.4740	0.000	1	108.2631	5.717	36	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]2H)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]2H)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(OH)(H)	H(OC)	106.9565	3.511	2	106.9565	12.326	2	108.2631	5.717	36	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]2H)(H)	C(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]2H)(H)	C(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(OH)(H)	H(OC)	109.4680	0.010	2	109.4680	0.000	2	108.2631	5.717	36	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(OH)(H)	H(OC)	O(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(OH)(H)	H(OC)	108.4076	2.639	21	108.4076	6.967	21	108.2631	5.717	36	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]2H)(H)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]2H)(H)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(OH)(H)	H(OC)	107.8751	2.168	8	107.8751	4.699	8	108.2631	5.717	36	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]2H)(H)	C(C[6a]C[6a]O[6a])(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]2H)(H)	C(C[6a]C[6a]O[6a])(C[6a]C[6a]2)(OH)(H)	H(OC)	109.4780	0.000	1	109.4780	0.000	1	108.2631	5.717	36	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:N-3:O-2:H-1:	O-2:	O(CC[6a]HN)(H)	C(C[6a]C[6a]2)(NCC)(OH)(H)	H(OC)	O(CC[6a]HN)(H)	C(C[6a]C[6a]2)(NCC)(OH)(H)	H(OC)	109.4540	0.042	3	109.4540	0.002	3	107.8822	4.039	10	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:N-3:O-2:H-1:	O-2:	O(CC[6a]HN)(H)	C(C[6a]C[6a]2)(NCH)(OH)(H)	H(OC)	O(CC[6a]HN)(H)	C(C[6a]C[6a]2)(NCH)(OH)(H)	H(OC)	107.1890	0.000	1	107.1890	0.000	1	107.8822	4.039	10	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:N-3:O-2:H-1:	O-2:	O(CC[6a]HN)(H)	C(C[6a]C[6a]2)(NN[5a]H)(OH)(H)	H(OC)	O(CC[6a]HN)(H)	C(C[6a]C[6a]2)(NN[5a]H)(OH)(H)	H(OC)	107.2118	2.270	6	107.2118	5.151	6	107.8822	4.039	10	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	N-3:C-3:O-2:H-1:	O-2:	O(CCHN)(H)	C(NC[6]2)(CNO)(OH)(H)	H(OC)	O(CCHN)(H)	C(NC[6]2)(CNO)(OH)(H)	H(OC)	109.4670	0.000	1	109.4670	0.000	1	109.4670	0.000	1	108.9514	12.405	316	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:2:	2:	C-4:H-1:	C-3:C-3:O-2:O-2:	O-2:	O(CCCO)(H)	C(COO)2(OH)2	H(OC)	O(CCCO)(H)	C(COO)2(OH)2	H(OC)	109.4710	0.000	1	109.4710	0.000	1	109.4710	0.000	1	109.0355	23.605	65	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:2:	2:	C-4:H-1:	C[5a]-3:C[5a]-3:C-2:O-2:	O-2:	O(CC[5a]2C)(H)	C(C[5a]C[5a]S[5a])2(CC)(OH)	H(OC)	O(CC[5a]2C)(H)	C(C[5a]C[5a]S[5a])2(CC)(OH)	H(OC)	109.4637	0.054	3	109.4637	0.003	3	109.4637	0.003	3	109.0355	23.605	65	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:2:	2:	C-4:H-1:	C[6]-3:C[6]-3:O-2:O-2:	O-2:	O(CC[6]2O)(H)	C(C[6]C[6]N[6])2(OC)(OH)	H(OC)	O(CC[6]2O)(H)	C(C[6]C[6]N[6])2(OC)(OH)	H(OC)	109.5613	0.158	3	109.5613	0.025	3	109.5609	0.012	7	109.0355	23.605	65	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:2:	2:	C-4:H-1:	C[6]-3:C[6]-3:O-2:O-2:	O-2:	O(CC[6]2O)(H)	C(C[6]C[6]N[6])2(OH)2	H(OC)	O(CC[6]2O)(H)	C(C[6]C[6]N[6])2(OH)2	H(OC)	109.5605	0.088	4	109.5605	0.008	4	109.5609	0.012	7	109.0355	23.605	65	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:2:	2:	C-4:H-1:	C[6a]-3:C-3:C-2:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[5,6a]C[6a])(CCO)(CC)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[5,6a]C[6a])(CCO)(CC)(OH)	H(OC)	139.3660	0.000	1	139.3660	0.000	1	119.4233	298.284	3	109.0355	23.605	65	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:2:	2:	C-4:H-1:	C[6a]-3:C-3:C-2:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]O)(CC)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]O)(CC)(OH)	H(OC)	109.4520	0.058	2	109.4520	0.003	2	119.4233	298.284	3	109.0355	23.605	65	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:2:	2:	C-4:H-1:	C[6a]-3:C-3:O-2:O-2:	O-2:	O(CC[6a]CO)(H)	C(C[6a]C[6a]N[6a])(COO)(OH)2	H(OC)	O(CC[6a]CO)(H)	C(C[6a]C[6a]N[6a])(COO)(OH)2	H(OC)	109.1920	1.056	2	109.1920	1.116	2	109.1920	1.116	2	109.0355	23.605	65	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-2:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC)(OH)	H(OC)	108.2539	3.442	48	108.2539	11.847	48	108.2539	11.847	48	109.0355	23.605	65	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:2:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:O-2:O-2:	O-2:	O(CC[6a]2O)(H)	C(C[6a]C[6a]2)2(OH)2	H(OC)	O(CC[6a]2O)(H)	C(C[6a]C[6a]2)2(OH)2	H(OC)	109.6830	0.000	1	109.6830	0.000	1	109.6830	0.000	1	109.0355	23.605	65	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C-3:C-3:C-3:O-2:	O-2:	O(CC3)(H)	C(CCH)2(COO)(OH)	H(OC)	O(CC3)(H)	C(CCH)2(COO)(OH)	H(OC)	109.4750	0.000	1	109.4750	0.000	1	109.4527	0.001	3	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C-3:C-3:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[6]C)(CCH)(COO)(OH)	H(OC)	O(CC3)(H)	C(CC[6]C)(CCH)(COO)(OH)	H(OC)	109.4150	0.000	1	109.4150	0.000	1	109.4527	0.001	3	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C-3:C-3:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[6a]C)(CCH)(COO)(OH)	H(OC)	O(CC3)(H)	C(CC[6a]C)(CCH)(COO)(OH)	H(OC)	109.4680	0.000	1	109.4680	0.000	1	109.4527	0.001	3	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[5,6]-3:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[5,6]C[6a]2)(H)	C(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(OH)	H(OC)	O(CC[5,6]C[6a]2)(H)	C(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(OH)	H(OC)	104.0240	0.000	1	104.0240	0.000	1	104.0240	0.000	1	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[5]-3:C-3:C-3:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5,6a]C[5])(CCO)(COO)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5,6a]C[5])(CCO)(COO)(OH)	H(OC)	109.4790	0.000	1	109.4790	0.000	1	109.4790	0.000	1	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[5]-3:C[5]-3:C[5]-3:O-2:	O-2:	O(CC[5]3)(H)	C(C[5]C[5]N[5])3(OH)	H(OC)	O(CC[5]3)(H)	C(C[5]C[5]N[5])3(OH)	H(OC)	107.6100	0.000	1	107.6100	0.000	1	108.3703	4.581	3	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[5]-3:C[5]-3:C[5]-3:O-2:	O-2:	O(CC[5]3)(H)	C(C[5]N[5]2)3(OH)	H(OC)	O(CC[5]3)(H)	C(C[5]N[5]2)3(OH)	H(OC)	108.7505	2.880	2	108.7505	8.295	2	108.3703	4.581	3	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[5]-3:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]2C[5])(H)	C(C[5]N[5]O[5])(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[6a]2C[5])(H)	C(C[5]N[5]O[5])(C[6a]C[6a]2)2(OH)	H(OC)	108.7400	0.000	1	108.7400	0.000	1	108.7400	0.000	1	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[5a]-3:C-3:C-3:O-2:	O-2:	O(CC[5a]CC)(H)	C(C[5a]C[5a]N[5a])(CCH)(COO)(OH)	H(OC)	O(CC[5a]CC)(H)	C(C[5a]C[5a]N[5a])(CCH)(COO)(OH)	H(OC)	109.5035	0.012	2	109.5035	0.000	2	109.5035	0.000	2	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[5a]-3:C-3:N-3:O-2:	O-2:	O(CC[5a]CN)(H)	C(C[5a]C[5a,6a]C[5a,6])(COO)(NCO)(OH)	H(OC)	O(CC[5a]CN)(H)	C(C[5a]C[5a,6a]C[5a,6])(COO)(NCO)(OH)	H(OC)	109.4660	0.000	1	109.4660	0.000	1	109.4660	0.000	1	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:O-2:	O-2:	O(CC[5a]2C[6a])(H)	C(C[5a]C[5a]S[5a])2(C[6a]C[6a]2)(OH)	H(OC)	O(CC[5a]2C[6a])(H)	C(C[5a]C[5a]S[5a])2(C[6a]C[6a]2)(OH)	H(OC)	109.4670	0.027	4	109.4670	0.001	4	109.4670	0.001	4	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[5a]-3:C[6a]-3:C-3:O-2:	O-2:	O(CC[5a]C[6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CNO)(OH)	H(OC)	O(CC[5a]C[6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CNO)(OH)	H(OC)	109.1240	0.000	1	109.1240	0.000	1	109.2915	0.056	2	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[5a]-3:C[6a]-3:C-3:O-2:	O-2:	O(CC[5a]C[6a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)(OH)	H(OC)	O(CC[5a]C[6a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)(OH)	H(OC)	109.4590	0.000	1	109.4590	0.000	1	109.2915	0.056	2	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[5a]C[6a]2)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[5a]C[6a]2)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)2(OH)	H(OC)	109.3970	0.000	1	109.3970	0.000	1	109.2864	0.202	8	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[5a]C[6a]2)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[5a]C[6a]2)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(OH)	H(OC)	109.4453	0.029	4	109.4453	0.001	4	109.2864	0.202	8	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[5a]C[6a]2)(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[5a]C[6a]2)(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)2(OH)	H(OC)	109.4750	0.000	1	109.4750	0.000	1	109.2864	0.202	8	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[5a]C[6a]2)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[5a]C[6a]2)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2(OH)	H(OC)	108.8190	0.909	2	108.8190	0.827	2	109.2864	0.202	8	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6,6]-3:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6,6]C[6a]2)(H)	C(C[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[6,6]C[6a]2)(H)	C(C[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)2(OH)	H(OC)	102.1116	11.228	4	102.1116	126.060	4	102.1116	126.060	4	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6]-3:C[6]-3:C[6]-3:O-2:	O-2:	O(CC[6]3)(H)	C(C[6]C[6]N[6])3(OH)	H(OC)	O(CC[6]3)(H)	C(C[6]C[6]N[6])3(OH)	H(OC)	109.2383	1.065	18	109.2383	1.134	18	109.2383	1.134	18	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6]-3:C[6]-3:O-3:O-2:	O-2:	O(CC[6]2O)(H)	C(C[6]C[6]N[6])2(ONi2)(OH)	H(OC)	O(CC[6]2O)(H)	C(C[6]C[6]N[6])2(ONi2)(OH)	H(OC)	109.5840	0.000	1	109.5840	0.000	1	107.8633	4.358	4	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6]-3:C[6]-3:O-3:O-2:	O-2:	O(CC[6]2O)(H)	C(C[6]C[6]N[6])2(ONiH)(OH)	H(OC)	O(CC[6]2O)(H)	C(C[6]C[6]N[6])2(ONiH)(OH)	H(OC)	107.2897	2.136	3	107.2897	4.563	3	107.8633	4.358	4	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6]-3:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]2C[6])(H)	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[6a]2C[6])(H)	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)2(OH)	H(OC)	109.4890	0.017	2	109.4890	0.000	2	109.4890	0.000	2	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C-3:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCH)(CNN)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCH)(CNN)(OH)	H(OC)	111.6490	0.000	1	111.6490	0.000	1	110.4958	7.747	4	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C-3:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCO)(COO)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCO)(COO)(OH)	H(OC)	107.2110	0.000	1	107.2110	0.000	1	110.4958	7.747	4	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C-3:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CNO)(COO)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CNO)(COO)(OH)	H(OC)	113.6650	0.000	1	113.6650	0.000	1	110.4958	7.747	4	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C-3:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CNP)(COO)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CNP)(COO)(OH)	H(OC)	109.4580	0.000	1	109.4580	0.000	1	110.4958	7.747	4	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C[5]-3:C-3:O-2:	O-2:	O(CC[6a]C[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)(OH)	H(OC)	O(CC[6a]C[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)(OH)	H(OC)	109.4510	0.000	1	109.4510	0.000	1	109.4510	0.000	1	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C[5]-3:C[5]-3:O-2:	O-2:	O(CC[6a]C[5]2)(H)	C(C[6a]C[6a]2)(C[5]N[5]2)2(OH)	H(OC)	O(CC[6a]C[5]2)(H)	C(C[6a]C[6a]2)(C[5]N[5]2)2(OH)	H(OC)	106.5155	2.324	2	106.5155	5.402	2	106.5155	5.402	2	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C[6]-3:C[6]-3:O-2:	O-2:	O(CC[6a]C[6]2)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)2(OH)	H(OC)	O(CC[6a]C[6]2)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)2(OH)	H(OC)	111.9110	0.000	1	111.9110	0.000	1	109.4271	9.795	9	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C[6]-3:C[6]-3:O-2:	O-2:	O(CC[6a]C[6]2)(H)	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(OH)	H(OC)	O(CC[6a]C[6]2)(H)	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(OH)	H(OC)	109.1166	3.194	8	109.1166	10.203	8	109.4271	9.795	9	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-3:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CCC)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CCC)(OH)	H(OC)	109.4400	0.000	1	109.4400	0.000	1	106.8408	38.835	43	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-3:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CCH)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CCH)(OH)	H(OC)	109.8840	3.596	2	109.8840	12.934	2	106.8408	38.835	43	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-3:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC[3]Se)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC[3]Se)(OH)	H(OC)	100.2140	0.000	1	100.2140	0.000	1	106.8408	38.835	43	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-3:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC[6a]N)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC[6a]N)(OH)	H(OC)	109.4900	0.003	2	109.4900	0.000	2	106.8408	38.835	43	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-3:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CCuC)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CCuC)(OH)	H(OC)	109.4735	0.028	2	109.4735	0.001	2	106.8408	38.835	43	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-3:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CNO)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CNO)(OH)	H(OC)	109.7754	0.680	5	109.7754	0.463	5	106.8408	38.835	43	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-3:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(COO)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(COO)(OH)	H(OC)	105.9309	7.074	30	105.9309	50.045	30	106.8408	38.835	43	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C[5]-3:O-2:	O-2:	O(CC[6a]2C[5])(H)	C(C[6a]C[6a]2)2(C[5]C[5]2)(OH)	H(OC)	O(CC[6a]2C[5])(H)	C(C[6a]C[6a]2)2(C[5]C[5]2)(OH)	H(OC)	109.3010	0.000	1	109.3010	0.000	1	109.3010	0.000	1	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C[6]-3:O-2:	O-2:	O(CC[6a]2C[6])(H)	C(C[6a]C[6a]2)2(C[6]C[6]2)(OH)	H(OC)	O(CC[6a]2C[6])(H)	C(C[6a]C[6a]2)2(C[6]C[6]2)(OH)	H(OC)	111.1675	5.598	23	111.1675	31.333	23	111.1675	31.333	23	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]3)(H)	C(C[6a]C[5,6a]2)3(OH)	H(OC)	O(CC[6a]3)(H)	C(C[6a]C[5,6a]2)3(OH)	H(OC)	109.4580	0.000	1	109.4580	0.000	1	108.9306	11.525	99	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]3)(H)	C(C[6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(OH)	H(OC)	O(CC[6a]3)(H)	C(C[6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(OH)	H(OC)	109.4500	0.017	2	109.4500	0.000	2	108.9306	11.525	99	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]3)(H)	C(C[6a]C[6a,6a]2)(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[6a]3)(H)	C(C[6a]C[6a,6a]2)(C[6a]C[6a]2)2(OH)	H(OC)	109.4775	0.006	2	109.4775	0.000	2	108.9306	11.525	99	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]3)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[6a]3)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2(OH)	H(OC)	106.6537	2.730	3	106.6537	7.451	3	108.9306	11.525	99	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]3)(H)	C(C[6a]C[6a]2)3(OH)	H(OC)	O(CC[6a]3)(H)	C(C[6a]C[6a]2)3(OH)	H(OC)	109.0496	3.670	77	109.0496	13.470	77	108.9306	11.525	99	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]3)(H)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[6a]3)(H)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)2(OH)	H(OC)	105.9395	4.999	2	105.9395	24.985	2	108.9306	11.525	99	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]3)(H)	C(C[6a]C[6a]N[6a])2(C[6a]C[6a]2)(OH)	H(OC)	O(CC[6a]3)(H)	C(C[6a]C[6a]N[6a])2(C[6a]C[6a]2)(OH)	H(OC)	109.4893	0.044	10	109.4893	0.002	10	108.9306	11.525	99	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]3)(H)	C(C[6a]C[6a]N[6a])3(OH)	H(OC)	O(CC[6a]3)(H)	C(C[6a]C[6a]N[6a])3(OH)	H(OC)	106.6300	4.019	2	106.6300	16.154	2	108.9306	11.525	99	108.7027	19.213	236	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[5]-3:C[5]-3:C-4:O-2:	O-2:	O(CC[5]2C)(H)	C(C[5]C[5]S[5])2(CH3)(OH)	H(OC)	O(CC[5]2C)(H)	C(C[5]C[5]S[5])2(CH3)(OH)	H(OC)	95.7097	0.000	1	95.7097	0.000	1	102.6073	95.155	2	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[5]-3:C[5]-3:C-4:O-2:	O-2:	O(CC[5]2C)(H)	C(C[5]N[5]2)2(CCCS)(OH)	H(OC)	O(CC[5]2C)(H)	C(C[5]N[5]2)2(CCCS)(OH)	H(OC)	109.5050	0.000	1	109.5050	0.000	1	102.6073	95.155	2	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[5]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]C[5]C)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CF3)(OH)	H(OC)	O(CC[6a]C[5]C)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CF3)(OH)	H(OC)	111.7360	0.000	1	111.7360	0.000	1	111.7360	0.000	1	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[5a]-3:C[5a]-3:C-4:O-2:	O-2:	O(CC[5a]2C)(H)	C(C[5a]C[5a,6a]C[5a])(C[5a]N[5a]S[5a])(CF3)(OH)	H(OC)	O(CC[5a]2C)(H)	C(C[5a]C[5a,6a]C[5a])(C[5a]N[5a]S[5a])(CF3)(OH)	H(OC)	109.4930	0.000	1	109.4930	0.000	1	109.4930	0.000	1	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[5a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[5a]C[6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CF3)(OH)	H(OC)	O(CC[5a]C[6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CF3)(OH)	H(OC)	109.4610	0.000	1	109.4610	0.000	1	109.4800	0.002	4	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[5a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[5a]C[6a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CBrHH)(OH)	H(OC)	O(CC[5a]C[6a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CBrHH)(OH)	H(OC)	109.4640	0.000	1	109.4640	0.000	1	109.4800	0.002	4	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[5a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[5a]C[6a]C)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCHH)(OH)	H(OC)	O(CC[5a]C[6a]C)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCHH)(OH)	H(OC)	109.4975	0.074	2	109.4975	0.006	2	109.4800	0.002	4	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6]-3:C[6]-3:C-4:O-2:	O-2:	O(CC[6]2C)(H)	C(C[6]C[6]N[6])2(CH3)(OH)	H(OC)	O(CC[6]2C)(H)	C(C[6]C[6]N[6])2(CH3)(OH)	H(OC)	106.9435	5.613	5	106.9435	31.503	5	106.9435	31.503	5	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6]-3:C[6]-3:O-4:O-2:	O-2:	O(CC[6]2O)(H)	C(C[6]C[6]N[6])2(OCd3)(OH)	H(OC)	O(CC[6]2O)(H)	C(C[6]C[6]N[6])2(OCd3)(OH)	H(OC)	109.5210	0.000	1	109.5210	0.000	1	107.9142	5.559	18	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6]-3:C[6]-3:O-4:O-2:	O-2:	O(CC[6]2O)(H)	C(C[6]C[6]N[6])2(OCo3)(OH)	H(OC)	O(CC[6]2O)(H)	C(C[6]C[6]N[6])2(OCo3)(OH)	H(OC)	106.8960	4.472	3	106.8960	20.000	3	107.9142	5.559	18	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6]-3:C[6]-3:O-4:O-2:	O-2:	O(CC[6]2O)(H)	C(C[6]C[6]N[6])2(OMn3)(OH)	H(OC)	O(CC[6]2O)(H)	C(C[6]C[6]N[6])2(OMn3)(OH)	H(OC)	105.6615	0.950	4	105.6615	0.903	4	107.9142	5.559	18	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6]-3:C[6]-3:O-4:O-2:	O-2:	O(CC[6]2O)(H)	C(C[6]C[6]N[6])2(ONi3)(OH)	H(OC)	O(CC[6]2O)(H)	C(C[6]C[6]N[6])2(ONi3)(OH)	H(OC)	108.9601	1.285	10	108.9601	1.651	10	107.9142	5.559	18	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C-3:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[5a]O)(CF3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[5a]O)(CF3)(OH)	H(OC)	112.9550	0.000	1	112.9550	0.000	1	111.1985	6.171	2	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C-3:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]O)(CHHN)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]O)(CHHN)(OH)	H(OC)	109.4420	0.000	1	109.4420	0.000	1	111.1985	6.171	2	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[5a]-3:C-4:O-2:	O-2:	O(CC[5a]C[6a]C)(H)	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6,6]HH)(OH)	H(OC)	O(CC[5a]C[6a]C)(H)	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6,6]HH)(OH)	H(OC)	104.5970	0.000	1	104.5970	0.000	1	104.5970	0.000	1	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6]-3:C-4:O-2:	O-2:	O(CC[6a]C[6]C)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(CC[6a]HH)(OH)	H(OC)	O(CC[6a]C[6]C)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(CC[6a]HH)(OH)	H(OC)	107.2800	3.032	2	107.2800	9.193	2	107.2800	9.193	2	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]2O)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]2O)(OH)	H(OC)	110.3660	1.741	2	110.3660	3.031	2	108.2351	13.407	117	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CAs[5,5]HH)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CAs[5,5]HH)(OH)	H(OC)	109.4020	0.000	1	109.4020	0.000	1	108.2351	13.407	117	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CCCH)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CCCH)(OH)	H(OC)	109.4600	0.034	2	109.4600	0.001	2	108.2351	13.407	117	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CCFH)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CCFH)(OH)	H(OC)	109.4640	0.000	1	109.4640	0.000	1	108.2351	13.407	117	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CCHH)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CCHH)(OH)	H(OC)	108.8823	2.733	18	108.8823	7.467	18	108.2351	13.407	117	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CCHN)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CCHN)(OH)	H(OC)	109.5135	5.114	13	109.5135	26.149	13	108.2351	13.407	117	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CCHO)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CCHO)(OH)	H(OC)	109.4700	0.021	6	109.4700	0.000	6	108.2351	13.407	117	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC[5]HH)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC[5]HH)(OH)	H(OC)	105.8900	0.000	1	105.8900	0.000	1	108.2351	13.407	117	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC[6]HO)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC[6]HO)(OH)	H(OC)	104.2350	0.000	1	104.2350	0.000	1	108.2351	13.407	117	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC[6a]2O)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC[6a]2O)(OH)	H(OC)	108.7326	2.172	8	108.7326	4.720	8	108.2351	13.407	117	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC[6a]CC)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC[6a]CC)(OH)	H(OC)	110.1413	1.101	3	110.1413	1.212	3	108.2351	13.407	117	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	H(OC)	109.4736	0.020	23	109.4736	0.000	23	108.2351	13.407	117	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC[6a]HH)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC[6a]HH)(OH)	H(OC)	105.2671	5.447	7	105.2671	29.672	7	108.2351	13.407	117	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC[6a]HO)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC[6a]HO)(OH)	H(OC)	97.7851	7.102	3	97.7851	50.441	3	108.2351	13.407	117	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC[6a]HS)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC[6a]HS)(OH)	H(OC)	104.9620	0.000	1	104.9620	0.000	1	108.2351	13.407	117	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CCo2C)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CCo2C)(OH)	H(OC)	107.5852	2.703	5	107.5852	7.306	5	108.2351	13.407	117	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CF3)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CF3)(OH)	H(OC)	109.4755	0.059	2	109.4755	0.003	2	108.2351	13.407	117	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CH3)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CH3)(OH)	H(OC)	105.8829	4.559	6	105.8829	20.789	6	108.2351	13.407	117	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CHHN)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CHHN)(OH)	H(OC)	107.5583	2.588	4	107.5583	6.697	4	108.2351	13.407	117	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CHHP)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CHHP)(OH)	H(OC)	107.3175	3.341	4	107.3175	11.164	4	108.2351	13.407	117	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CN[5a]2H)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CN[5a]2H)(OH)	H(OC)	102.1760	0.000	1	102.1760	0.000	1	108.2351	13.407	117	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CN[5a]HH)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CN[5a]HH)(OH)	H(OC)	109.4860	0.000	1	109.4860	0.000	1	108.2351	13.407	117	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CP[5,5]HH)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CP[5,5]HH)(OH)	H(OC)	109.4415	0.021	2	109.4415	0.000	2	108.2351	13.407	117	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CPtCH)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CPtCH)(OH)	H(OC)	109.4840	0.000	1	109.4840	0.000	1	108.2351	13.407	117	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CRuCC)(OH)	H(OC)	O(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CRuCC)(OH)	H(OC)	109.4220	0.000	1	109.4220	0.000	1	108.2351	13.407	117	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C[3]-4:O-2:	O-2:	O(CC[6a]2C[3])(H)	C(C[6a]C[6a]2)2(C[3]C[3]2H)(OH)	H(OC)	O(CC[6a]2C[3])(H)	C(C[6a]C[6a]2)2(C[3]C[3]2H)(OH)	H(OC)	107.2307	4.213	3	107.2307	17.752	3	107.2307	17.752	3	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:O-2:	O-2:	O(CC[6a]2C[5])(H)	C(C[6a]C[6a,6a]C[6a])2(C[5]C[5]O[5]H)(OH)	H(OC)	O(CC[6a]2C[5])(H)	C(C[6a]C[6a,6a]C[6a])2(C[5]C[5]O[5]H)(OH)	H(OC)	105.2765	1.966	2	105.2765	3.867	2	106.6637	7.706	3	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:O-2:	O-2:	O(CC[6a]2C[5])(H)	C(C[6a]C[6a]2)2(C[5]C[5]2H)(OH)	H(OC)	O(CC[6a]2C[5])(H)	C(C[6a]C[6a]2)2(C[5]C[5]2H)(OH)	H(OC)	109.4380	0.000	1	109.4380	0.000	1	106.6637	7.706	3	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C[6]-4:O-2:	O-2:	O(CC[6a]2C[6])(H)	C(C[6a]C[6a]2)2(C[6]C[6]2H)(OH)	H(OC)	O(CC[6a]2C[6])(H)	C(C[6a]C[6a]2)2(C[6]C[6]2H)(OH)	H(OC)	109.4550	0.000	1	109.4550	0.000	1	109.4550	0.000	1	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:N[5]-3:C-4:O-2:	O-2:	O(CC[6a]N[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(CF3)(OH)	H(OC)	O(CC[6a]N[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(CF3)(OH)	H(OC)	105.7063	0.959	3	105.7063	0.920	3	105.7063	0.920	3	108.0666	12.911	163	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C-3:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5a]O)(CCHN)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5a]O)(CCHN)(OH)(H)	H(OC)	104.3530	0.000	1	104.3530	0.000	1	109.1220	3.400	24	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C-3:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6]H)(CCHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6]H)(CCHH)(OH)(H)	H(OC)	109.5130	0.000	1	109.5130	0.000	1	109.1220	3.400	24	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C-3:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]C[5])(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]C[5])(CH3)(OH)(H)	H(OC)	109.2820	1.895	2	109.2820	3.591	2	109.1220	3.400	24	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C-3:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]O)(CCHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]O)(CCHH)(OH)(H)	H(OC)	109.4465	0.136	6	109.4465	0.019	6	109.1220	3.400	24	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C-3:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]O)(CCHN)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]O)(CCHN)(OH)(H)	H(OC)	109.4730	0.000	1	109.4730	0.000	1	109.1220	3.400	24	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C-3:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]O)(CCHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]O)(CCHO)(OH)(H)	H(OC)	109.4390	0.000	1	109.4390	0.000	1	109.1220	3.400	24	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C-3:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[5]C)(CC3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[5]C)(CC3)(OH)(H)	H(OC)	109.4844	0.016	5	109.4844	0.000	5	109.1220	3.400	24	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C-3:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[5]O)(CCHN)(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[5]O)(CCHN)(OH)(H)	H(OC)	111.4595	3.977	2	111.4595	15.820	2	109.1220	3.400	24	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C-3:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[5]O)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[5]O)(CH3)(OH)(H)	H(OC)	109.4650	0.000	1	109.4650	0.000	1	109.1220	3.400	24	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C-3:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[5a]C)(CC3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[5a]C)(CC3)(OH)(H)	H(OC)	109.4920	0.048	2	109.4920	0.002	2	109.1220	3.400	24	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C-3:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CRuC)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CRuC)(CH3)(OH)(H)	H(OC)	106.0590	2.035	2	106.0590	4.141	2	109.1220	3.400	24	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[4]-3:C-4:O-2:H-1:	O-2:	O(CC[4]CH)(H)	C(C[4]C[4]2)(CH3)(OH)(H)	H(OC)	O(CC[4]CH)(H)	C(C[4]C[4]2)(CH3)(OH)(H)	H(OC)	104.4220	0.000	1	104.4220	0.000	1	104.4220	0.000	1	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5,6]-3:C-4:O-2:H-1:	O-2:	O(CC[5,6]CH)(H)	C(C[5,6]P[5,5,6]C[5,6])(CC[5,6]HO)(OH)(H)	H(OC)	O(CC[5,6]CH)(H)	C(C[5,6]P[5,5,6]C[5,6])(CC[5,6]HO)(OH)(H)	H(OC)	109.5045	0.006	2	109.5045	0.000	2	109.5045	0.000	2	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5,6]-3:C[5]-4:O-2:H-1:	O-2:	O(CC[5,6]C[5]H)(H)	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2H)(OH)(H)	H(OC)	O(CC[5,6]C[5]H)(H)	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2H)(OH)(H)	H(OC)	109.5070	0.000	1	109.5070	0.000	1	109.5070	0.000	1	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5]-3:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2)(CCHH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2)(CCHH)(OH)(H)	H(OC)	109.5460	0.000	1	109.5460	0.000	1	109.0101	4.816	20	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5]-3:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2)(CC[6]HH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2)(CC[6]HH)(OH)(H)	H(OC)	109.6250	0.204	3	109.6250	0.042	3	109.0101	4.816	20	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5]-3:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2)(CC[6]HO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2)(CC[6]HO)(OH)(H)	H(OC)	109.4650	0.000	1	109.4650	0.000	1	109.0101	4.816	20	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5]-3:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2)(CH3)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2)(CH3)(OH)(H)	H(OC)	108.5280	0.000	1	108.5280	0.000	1	109.0101	4.816	20	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5]-3:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]P[5])(CH3)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]P[5])(CH3)(OH)(H)	H(OC)	109.4640	0.000	1	109.4640	0.000	1	109.0101	4.816	20	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5]-3:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]N[5]2)(CCHH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]N[5]2)(CCHH)(OH)(H)	H(OC)	109.5520	0.000	1	109.5520	0.000	1	109.0101	4.816	20	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5]-3:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]N[5]2)(CCHO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]N[5]2)(CCHO)(OH)(H)	H(OC)	109.6953	0.240	3	109.6953	0.058	3	109.0101	4.816	20	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5]-3:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]N[5]2)(CC[5]HH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]N[5]2)(CC[5]HH)(OH)(H)	H(OC)	109.3850	0.000	1	109.3850	0.000	1	109.0101	4.816	20	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5]-3:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]N[5]2)(CC[5]HO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]N[5]2)(CC[5]HO)(OH)(H)	H(OC)	108.9886	3.282	5	108.9886	10.771	5	109.0101	4.816	20	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5]-3:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]N[5]2)(CH3)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]N[5]2)(CH3)(OH)(H)	H(OC)	105.9350	5.018	2	105.9350	25.177	2	109.0101	4.816	20	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5]-3:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]N[5]S[5])(CCHH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]N[5]S[5])(CCHH)(OH)(H)	H(OC)	109.4890	0.000	1	109.4890	0.000	1	109.0101	4.816	20	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C-4:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(OH)(H)	H(OC)	109.4680	0.000	1	109.4680	0.000	1	108.8958	6.979	42	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C-4:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]C[5a,6a]C[5a])(CF3)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]C[5a,6a]C[5a])(CF3)(OH)(H)	H(OC)	109.4410	0.000	1	109.4410	0.000	1	108.8958	6.979	42	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C-4:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]C[5a]2)(CC[6,6]HH)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]C[5a]2)(CC[6,6]HH)(OH)(H)	H(OC)	109.4730	0.000	1	109.4730	0.000	1	108.8958	6.979	42	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C-4:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]C[5a]2)(CC[6]HH)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]C[5a]2)(CC[6]HH)(OH)(H)	H(OC)	109.4645	0.093	2	109.4645	0.009	2	108.8958	6.979	42	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C-4:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]C[5a]N[5a])(CCCH)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]C[5a]N[5a])(CCCH)(OH)(H)	H(OC)	109.4300	0.000	1	109.4300	0.000	1	108.8958	6.979	42	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C-4:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]C[5a]N[5a])(CH3)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]C[5a]N[5a])(CH3)(OH)(H)	H(OC)	112.2430	0.000	1	112.2430	0.000	1	108.8958	6.979	42	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C-4:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]C[5a]N[5a])(CHHN)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]C[5a]N[5a])(CHHN)(OH)(H)	H(OC)	109.8945	0.057	2	109.8945	0.003	2	108.8958	6.979	42	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C-4:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]C[5a]N[5a])(CHHO)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]C[5a]N[5a])(CHHO)(OH)(H)	H(OC)	109.5080	0.000	1	109.5080	0.000	1	108.8958	6.979	42	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C-4:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CC3)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CC3)(OH)(H)	H(OC)	104.7310	0.000	1	104.7310	0.000	1	108.8958	6.979	42	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C-4:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CCCH)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CCCH)(OH)(H)	H(OC)	109.5002	0.041	4	109.5002	0.002	4	108.8958	6.979	42	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C-4:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CCHH)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CCHH)(OH)(H)	H(OC)	109.4343	0.078	3	109.4343	0.006	3	108.8958	6.979	42	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C-4:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CCHO)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CCHO)(OH)(H)	H(OC)	109.4320	0.000	1	109.4320	0.000	1	108.8958	6.979	42	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C-4:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CC[5a]HO)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CC[5a]HO)(OH)(H)	H(OC)	105.7800	3.258	2	105.7800	10.617	2	108.8958	6.979	42	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C-4:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CH3)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CH3)(OH)(H)	H(OC)	109.4635	0.013	2	109.4635	0.000	2	108.8958	6.979	42	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C-4:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CHHN)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CHHN)(OH)(H)	H(OC)	106.8960	1.932	2	106.8960	3.732	2	108.8958	6.979	42	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C-4:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OH)(H)	H(OC)	109.4690	0.000	1	109.4690	0.000	1	108.8958	6.979	42	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C-4:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CN[6]HH)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CN[6]HH)(OH)(H)	H(OC)	109.9710	0.000	1	109.9710	0.000	1	108.8958	6.979	42	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C-4:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]C[5a]S[5a])(CCHH)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]C[5a]S[5a])(CCHH)(OH)(H)	H(OC)	109.5477	2.022	3	109.5477	4.088	3	108.8958	6.979	42	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C-4:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]C[5a]S[5a])(CCHN)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]C[5a]S[5a])(CCHN)(OH)(H)	H(OC)	110.8780	0.000	1	110.8780	0.000	1	108.8958	6.979	42	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C-4:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]N[5a,6]N[5a])(CCHO)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]N[5a,6]N[5a])(CCHO)(OH)(H)	H(OC)	109.4250	0.000	1	109.4250	0.000	1	108.8958	6.979	42	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C-4:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]N[5a]2)(CC[6a]HN)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]N[5a]2)(CC[6a]HN)(OH)(H)	H(OC)	109.5250	0.000	1	109.5250	0.000	1	108.8958	6.979	42	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C-4:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]N[5a]2)(CH3)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]N[5a]2)(CH3)(OH)(H)	H(OC)	107.0978	4.102	8	107.0978	16.822	8	108.8958	6.979	42	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C-4:O-2:H-1:	O-2:	O(CC[5a]CH)(H)	C(C[5a]N[5a]S[5a])(CF3)(OH)(H)	H(OC)	O(CC[5a]CH)(H)	C(C[5a]N[5a]S[5a])(CF3)(OH)(H)	H(OC)	115.9030	0.000	1	115.9030	0.000	1	108.8958	6.979	42	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C[5]-4:O-2:H-1:	O-2:	O(CC[5a]C[5]H)(H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(OH)(H)	H(OC)	O(CC[5a]C[5]H)(H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(OH)(H)	H(OC)	109.4630	0.000	1	109.4630	0.000	1	109.4193	0.131	7	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C[5]-4:O-2:H-1:	O-2:	O(CC[5a]C[5]H)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]2C)(OH)(H)	H(OC)	O(CC[5a]C[5]H)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]2C)(OH)(H)	H(OC)	108.6630	0.000	1	108.6630	0.000	1	109.4193	0.131	7	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C[5]-4:O-2:H-1:	O-2:	O(CC[5a]C[5]H)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5]C)(OH)(H)	H(OC)	O(CC[5a]C[5]H)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5]C)(OH)(H)	H(OC)	109.4900	0.000	1	109.4900	0.000	1	109.4193	0.131	7	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C[5]-4:O-2:H-1:	O-2:	O(CC[5a]C[5]H)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(OH)(H)	H(OC)	O(CC[5a]C[5]H)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(OH)(H)	H(OC)	109.6720	0.253	2	109.6720	0.064	2	109.4193	0.131	7	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C[5]-4:O-2:H-1:	O-2:	O(CC[5a]C[5]H)(H)	C(C[5a]C[5a]S[5a])(C[5]C[5]S[5]H)(OH)(H)	H(OC)	O(CC[5a]C[5]H)(H)	C(C[5a]C[5a]S[5a])(C[5]C[5]S[5]H)(OH)(H)	H(OC)	109.4875	0.059	2	109.4875	0.003	2	109.4193	0.131	7	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:C[6]-4:O-2:H-1:	O-2:	O(CC[5a]C[6]H)(H)	C(C[5a]C[5a]2)(C[6]C[6]2C)(OH)(H)	H(OC)	O(CC[5a]C[6]H)(H)	C(C[5a]C[5a]2)(C[6]C[6]2C)(OH)(H)	H(OC)	108.6630	0.000	1	108.6630	0.000	1	108.6630	0.000	1	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[5a]-3:O-4:O-2:H-1:	O-2:	O(CC[5a]HO)(H)	C(C[5a]C[5a]N[5a])(OCo3)(OH)(H)	H(OC)	O(CC[5a]HO)(H)	C(C[5a]C[5a]N[5a])(OCo3)(OH)(H)	H(OC)	109.4330	0.000	1	109.4330	0.000	1	109.4330	0.000	1	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6,6]-3:C-4:O-2:H-1:	O-2:	O(CC[6,6]CH)(H)	C(C[6,6]C[3x6]C[6,6])(CH3)(OH)(H)	H(OC)	O(CC[6,6]CH)(H)	C(C[6,6]C[3x6]C[6,6])(CH3)(OH)(H)	H(OC)	109.5040	0.000	1	109.5040	0.000	1	109.5040	0.000	1	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6]-3:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2)(CCHN)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2)(CCHN)(OH)(H)	H(OC)	109.4615	0.029	2	109.4615	0.001	2	108.6522	8.776	9	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6]-3:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2)(CC[6]HN)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2)(CC[6]HN)(OH)(H)	H(OC)	109.7795	6.206	2	109.7795	38.518	2	108.6522	8.776	9	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6]-3:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2)(CC[6a]2O)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2)(CC[6a]2O)(OH)(H)	H(OC)	111.1620	0.000	1	111.1620	0.000	1	108.6522	8.776	9	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6]-3:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2)(CH3)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2)(CH3)(OH)(H)	H(OC)	105.5240	0.723	2	105.5240	0.522	2	108.6522	8.776	9	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6]-3:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2)(CHHN)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2)(CHHN)(OH)(H)	H(OC)	107.7410	0.000	1	107.7410	0.000	1	108.6522	8.776	9	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6]-3:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]N[6])(CCCH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]N[6])(CCCH)(OH)(H)	H(OC)	109.4370	0.000	1	109.4370	0.000	1	108.6522	8.776	9	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6]-3:N-4:O-2:H-1:	O-2:	O(CC[6]HN)(H)	C(C[6]C[6]N[6])(NCuCH)(OH)(H)	H(OC)	O(CC[6]HN)(H)	C(C[6]C[6]N[6])(NCuCH)(OH)(H)	H(OC)	109.4990	0.000	1	109.4990	0.000	1	108.8660	1.131	3	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6]-3:N-4:O-2:H-1:	O-2:	O(CC[6]HN)(H)	C(C[6]C[6]N[6])(NNiCH)(OH)(H)	H(OC)	O(CC[6]HN)(H)	C(C[6]C[6]N[6])(NNiCH)(OH)(H)	H(OC)	109.4610	0.000	1	109.4610	0.000	1	108.8660	1.131	3	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6]-3:N-4:O-2:H-1:	O-2:	O(CC[6]HN)(H)	C(C[6]C[6]N[6])(NZnCC)(OH)(H)	H(OC)	O(CC[6]HN)(H)	C(C[6]C[6]N[6])(NZnCC)(OH)(H)	H(OC)	107.6380	0.000	1	107.6380	0.000	1	108.8660	1.131	3	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6]-3:P-4:O-2:H-1:	O-2:	O(CC[6]HP)(H)	C(C[6]C[6]2)(PO3)(OH)(H)	H(OC)	O(CC[6]HP)(H)	C(C[6]C[6]2)(PO3)(OH)(H)	H(OC)	107.2870	0.000	1	107.2870	0.000	1	107.2870	0.000	1	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[5,6a]C[6a])(CCHH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[5,6a]C[6a])(CCHH)(OH)(H)	H(OC)	109.5710	0.000	1	109.5710	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[5,6a]C[6a])(CC[6a]2H)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[5,6a]C[6a])(CC[6a]2H)(OH)(H)	H(OC)	109.4710	0.000	1	109.4710	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[5,6a]C[6a])(CHHN)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[5,6a]C[6a])(CHHN)(OH)(H)	H(OC)	105.3210	0.000	1	105.3210	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a,6a]2)(CC[6a]HH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a,6a]2)(CC[6a]HH)(OH)(H)	H(OC)	108.3350	0.000	1	108.3350	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])(CCCH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])(CCCH)(OH)(H)	H(OC)	109.4750	0.026	3	109.4750	0.001	3	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])(CCHH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])(CCHH)(OH)(H)	H(OC)	109.4400	0.000	1	109.4400	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(OH)(H)	H(OC)	102.9840	0.000	1	102.9840	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(OH)(H)	H(OC)	107.7370	3.759	4	107.7370	14.132	4	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CB[5,5]BrH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CB[5,5]BrH)(OH)(H)	H(OC)	109.3610	0.000	1	109.3610	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CB[5,5]HI)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CB[5,5]HI)(OH)(H)	H(OC)	109.5520	0.000	1	109.5520	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CBrCH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CBrCH)(OH)(H)	H(OC)	109.5823	2.463	7	109.5823	6.064	7	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC3)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC3)(OH)(H)	H(OC)	109.0593	0.974	12	109.0593	0.949	12	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	H(OC)	108.1228	3.135	61	108.1228	9.827	61	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCCN)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCCN)(OH)(H)	H(OC)	107.6780	2.560	2	107.6780	6.552	2	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCCO)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCCO)(OH)(H)	H(OC)	110.4296	1.203	5	110.4296	1.448	5	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCCS)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCCS)(OH)(H)	H(OC)	106.2540	0.000	1	106.2540	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCFF)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCFF)(OH)(H)	H(OC)	108.0425	2.112	2	108.0425	4.461	2	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	H(OC)	109.3510	2.558	66	109.3510	6.543	66	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCHI)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCHI)(OH)(H)	H(OC)	109.6980	0.000	1	109.6980	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	H(OC)	108.5756	3.026	132	108.5756	9.157	132	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	H(OC)	109.1856	2.218	28	109.1856	4.918	28	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCHP)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCHP)(OH)(H)	H(OC)	108.4145	2.127	4	108.4145	4.523	4	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCHS)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCHS)(OH)(H)	H(OC)	108.5001	1.796	10	108.5001	3.226	10	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[3]HH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[3]HH)(OH)(H)	H(OC)	109.4940	0.000	1	109.4940	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[3x6]HH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[3x6]HH)(OH)(H)	H(OC)	109.4170	0.000	1	109.4170	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[5,5]HH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[5,5]HH)(OH)(H)	H(OC)	111.5260	0.000	1	111.5260	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[5]CH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[5]CH)(OH)(H)	H(OC)	112.2440	0.000	1	112.2440	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(OH)(H)	H(OC)	108.0705	2.816	4	108.0705	7.932	4	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[5a]HH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[5a]HH)(OH)(H)	H(OC)	108.1495	1.811	2	108.1495	3.279	2	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(OH)(H)	H(OC)	108.2700	1.412	4	108.2700	1.994	4	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6]N[6]H)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6]N[6]H)(OH)(H)	H(OC)	101.3220	0.000	1	101.3220	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]2O)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]2O)(OH)(H)	H(OC)	109.4563	7.881	3	109.4563	62.103	3	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]BH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]BH)(OH)(H)	H(OC)	109.4020	0.000	1	109.4020	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CC)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CC)(OH)(H)	H(OC)	103.7600	6.281	3	103.7600	39.445	3	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	H(OC)	108.6029	3.727	19	108.6029	13.887	19	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CN)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CN)(OH)(H)	H(OC)	109.4430	0.000	1	109.4430	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(OH)(H)	H(OC)	108.6730	1.287	4	108.6730	1.656	4	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	H(OC)	109.3856	0.223	9	109.3856	0.050	9	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	H(OC)	109.1088	3.122	63	109.1088	9.750	63	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OH)(H)	H(OC)	108.6087	3.543	10	108.6087	12.553	10	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]HS)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]HS)(OH)(H)	H(OC)	108.5017	0.487	3	108.5017	0.237	3	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCl2C)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCl2C)(OH)(H)	H(OC)	108.9552	1.324	9	108.9552	1.753	9	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CClHP)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CClHP)(OH)(H)	H(OC)	104.1083	3.615	3	104.1083	13.070	3	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CF3)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CF3)(OH)(H)	H(OC)	108.7630	0.000	1	108.7630	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CFFI)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CFFI)(OH)(H)	H(OC)	109.4660	0.000	1	109.4660	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CFFS)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CFFS)(OH)(H)	H(OC)	109.4520	0.000	1	109.4520	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CH3)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CH3)(OH)(H)	H(OC)	109.0609	4.390	46	109.0609	19.274	46	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHHI)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHHI)(OH)(H)	H(OC)	109.0075	0.721	2	109.0075	0.519	2	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHHN)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHHN)(OH)(H)	H(OC)	108.0204	3.693	47	108.0204	13.636	47	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHHO)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHHO)(OH)(H)	H(OC)	109.4910	0.000	1	109.4910	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHHP)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHHP)(OH)(H)	H(OC)	110.8420	0.000	1	110.8420	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHHS)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHHS)(OH)(H)	H(OC)	109.5090	0.000	1	109.5090	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHOP)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHOP)(OH)(H)	H(OC)	109.5020	0.011	2	109.5020	0.000	2	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHSS)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHSS)(OH)(H)	H(OC)	112.0840	3.759	2	112.0840	14.130	2	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CN[5]CH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CN[5]CH)(OH)(H)	H(OC)	107.5350	2.691	2	107.5350	7.243	2	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CN[5]HH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CN[5]HH)(OH)(H)	H(OC)	107.9870	2.813	2	107.9870	7.912	2	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CN[5a]2H)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CN[5a]2H)(OH)(H)	H(OC)	109.4920	0.000	2	109.4920	0.000	2	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(OH)(H)	H(OC)	109.4735	0.064	2	109.4735	0.004	2	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CN[5a]HH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CN[5a]HH)(OH)(H)	H(OC)	107.7608	3.292	5	107.7608	10.835	5	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CN[6]HH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CN[6]HH)(OH)(H)	H(OC)	110.2240	0.000	1	110.2240	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CSeCH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CSeCH)(OH)(H)	H(OC)	109.4670	0.000	1	109.4670	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(OH)(H)	H(OC)	109.4510	0.000	1	109.4510	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]N[6a]2)(CC3)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]N[6a]2)(CC3)(OH)(H)	H(OC)	109.4850	0.000	1	109.4850	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]N[6a]2)(CCCH)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]N[6a]2)(CCCH)(OH)(H)	H(OC)	109.4850	0.000	1	109.4850	0.000	1	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(C[6a]N[6a]2)(CH3)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(C[6a]N[6a]2)(CH3)(OH)(H)	H(OC)	109.5355	0.093	2	109.5355	0.009	2	108.7163	9.405	614	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C[3]-4:O-2:H-1:	O-2:	O(CC[6a]C[3]H)(H)	C(C[6a]C[6a]2)(C[3]C[3]2C)(OH)(H)	H(OC)	O(CC[6a]C[3]H)(H)	C(C[6a]C[6a]2)(C[3]C[3]2C)(OH)(H)	H(OC)	106.6060	0.000	1	106.6060	0.000	1	108.6003	12.677	3	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C[3]-4:O-2:H-1:	O-2:	O(CC[6a]C[3]H)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(OH)(H)	H(OC)	O(CC[6a]C[3]H)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(OH)(H)	H(OC)	109.5975	4.403	2	109.5975	19.388	2	108.6003	12.677	3	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C[4]-4:O-2:H-1:	O-2:	O(CC[6a]C[4]H)(H)	C(C[6a]C[6a]2)(C[4]C[4]2C)(OH)(H)	H(OC)	O(CC[6a]C[4]H)(H)	C(C[6a]C[6a]2)(C[4]C[4]2C)(OH)(H)	H(OC)	106.3280	0.000	1	106.3280	0.000	1	108.4197	3.283	3	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C[4]-4:O-2:H-1:	O-2:	O(CC[6a]C[4]H)(H)	C(C[6a]C[6a]2)(C[4]C[4]2H)(OH)(H)	H(OC)	O(CC[6a]C[4]H)(H)	C(C[6a]C[6a]2)(C[4]C[4]2H)(OH)(H)	H(OC)	109.4655	0.059	2	109.4655	0.003	2	108.4197	3.283	3	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	O-2:	O(CC[6a]C[5]H)(H)	C(C[6a]C[6a,6a]C[6a])(C[5]C[5,5]C[5]C)(OH)(H)	H(OC)	O(CC[6a]C[5]H)(H)	C(C[6a]C[6a,6a]C[6a])(C[5]C[5,5]C[5]C)(OH)(H)	H(OC)	109.4280	0.000	1	109.4280	0.000	1	108.8933	3.304	28	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	O-2:	O(CC[6a]C[5]H)(H)	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(OH)(H)	H(OC)	O(CC[6a]C[5]H)(H)	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(OH)(H)	H(OC)	109.5700	0.000	1	109.5700	0.000	1	108.8933	3.304	28	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	O-2:	O(CC[6a]C[5]H)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(OH)(H)	H(OC)	O(CC[6a]C[5]H)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(OH)(H)	H(OC)	108.7224	1.304	7	108.7224	1.701	7	108.8933	3.304	28	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	O-2:	O(CC[6a]C[5]H)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	H(OC)	O(CC[6a]C[5]H)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	H(OC)	109.2651	1.292	16	109.2651	1.669	16	108.8933	3.304	28	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	O-2:	O(CC[6a]C[5]H)(H)	C(C[6a]C[6a]2)(C[5]C[5]2O)(OH)(H)	H(OC)	O(CC[6a]C[5]H)(H)	C(C[6a]C[6a]2)(C[5]C[5]2O)(OH)(H)	H(OC)	109.4530	0.017	2	109.4530	0.000	2	108.8933	3.304	28	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	O-2:	O(CC[6a]C[5]H)(H)	C(C[6a]C[6a]N[6a])(C[5]C[5]2Fe)(OH)(H)	H(OC)	O(CC[6a]C[5]H)(H)	C(C[6a]C[6a]N[6a])(C[5]C[5]2Fe)(OH)(H)	H(OC)	101.8090	0.000	1	101.8090	0.000	1	108.8933	3.304	28	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C[6]-4:O-2:H-1:	O-2:	O(CC[6a]C[6]H)(H)	C(C[6a]C[6a,6a]C[6a])(C[6]C[6]N[6]H)(OH)(H)	H(OC)	O(CC[6a]C[6]H)(H)	C(C[6a]C[6a,6a]C[6a])(C[6]C[6]N[6]H)(OH)(H)	H(OC)	108.5488	2.673	13	108.5488	7.147	13	108.0560	7.610	40	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C[6]-4:O-2:H-1:	O-2:	O(CC[6a]C[6]H)(H)	C(C[6a]C[6a]2)(C[6]C[6]2C)(OH)(H)	H(OC)	O(CC[6a]C[6]H)(H)	C(C[6a]C[6a]2)(C[6]C[6]2C)(OH)(H)	H(OC)	109.4840	0.000	1	109.4840	0.000	1	108.0560	7.610	40	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:C[6]-4:O-2:H-1:	O-2:	O(CC[6a]C[6]H)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(OH)(H)	H(OC)	O(CC[6a]C[6]H)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(OH)(H)	H(OC)	107.7546	2.853	26	107.7546	8.139	26	108.0560	7.610	40	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:P-4:O-2:H-1:	O-2:	O(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC3)(OH)(H)	H(OC)	O(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC3)(OH)(H)	H(OC)	109.4710	0.000	1	109.4710	0.000	1	108.6867	2.979	27	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:P-4:O-2:H-1:	O-2:	O(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]2B)(OH)(H)	H(OC)	O(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]2B)(OH)(H)	H(OC)	109.4715	0.049	2	109.4715	0.002	2	108.6867	2.979	27	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:P-4:O-2:H-1:	O-2:	O(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]2O)(OH)(H)	H(OC)	O(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]2O)(OH)(H)	H(OC)	109.4683	0.036	6	109.4683	0.001	6	108.6867	2.979	27	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:P-4:O-2:H-1:	O-2:	O(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]CO)(OH)(H)	H(OC)	O(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]CO)(OH)(H)	H(OC)	108.2135	1.831	2	108.2135	3.351	2	108.6867	2.979	27	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:P-4:O-2:H-1:	O-2:	O(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PHOO)(OH)(H)	H(OC)	O(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PHOO)(OH)(H)	H(OC)	104.5040	0.000	1	104.5040	0.000	1	108.6867	2.979	27	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:P-4:O-2:H-1:	O-2:	O(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PO3)(OH)(H)	H(OC)	O(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PO3)(OH)(H)	H(OC)	108.5590	1.897	15	108.5590	3.600	15	108.6867	2.979	27	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:P[6]-4:O-2:H-1:	O-2:	O(CC[6a]P[6]H)(H)	C(C[6a]C[6a,6a]2)(P[6]O[6]2O)(OH)(H)	H(OC)	O(CC[6a]P[6]H)(H)	C(C[6a]C[6a,6a]2)(P[6]O[6]2O)(OH)(H)	H(OC)	109.5030	0.000	1	109.5030	0.000	1	110.1440	0.944	4	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:P[6]-4:O-2:H-1:	O-2:	O(CC[6a]P[6]H)(H)	C(C[6a]C[6a]2)(P[6]O[6]2O)(OH)(H)	H(OC)	O(CC[6a]P[6]H)(H)	C(C[6a]C[6a]2)(P[6]O[6]2O)(OH)(H)	H(OC)	110.3577	1.069	3	110.3577	1.142	3	110.1440	0.944	4	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:Si-4:O-2:H-1:	O-2:	O(CC[6a]SiH)(H)	C(C[6a]C[6a]N[6a])(SiC3)(OH)(H)	H(OC)	O(CC[6a]SiH)(H)	C(C[6a]C[6a]N[6a])(SiC3)(OH)(H)	H(OC)	109.4900	0.000	1	109.4900	0.000	1	109.4900	0.000	1	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	N[5a]-3:C-4:O-2:H-1:	O-2:	O(CN[5a]CH)(H)	C(N[5a]C[5a,6a]C[5a,6])(CCHH)(OH)(H)	H(OC)	O(CN[5a]CH)(H)	C(N[5a]C[5a,6a]C[5a,6])(CCHH)(OH)(H)	H(OC)	109.5110	0.000	1	109.5110	0.000	1	109.5110	0.000	1	108.7281	8.229	834	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:2:	2:	C-4:H-1:	C-3:C-4:C-2:O-2:	O-2:	O(CC3)(H)	C(CN[5]O)(CH3)(CC)(OH)	H(OC)	O(CC3)(H)	C(CN[5]O)(CH3)(CC)(OH)	H(OC)	109.7365	1.173	2	109.7365	1.376	2	109.7365	1.376	2	108.7478	2.278	17	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-2:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHN)(CC)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHN)(CC)(OH)	H(OC)	109.4690	0.000	1	109.4690	0.000	1	108.3930	2.715	12	108.7478	2.278	17	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-2:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(CC)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(CC)(OH)	H(OC)	107.2307	1.975	3	107.2307	3.903	3	108.3930	2.715	12	108.7478	2.278	17	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-2:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CC)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CC)(OH)	H(OC)	109.4480	0.000	1	109.4480	0.000	1	108.3930	2.715	12	108.7478	2.278	17	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-2:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CF3)(CC)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CF3)(CC)(OH)	H(OC)	109.4397	0.027	3	109.4397	0.001	3	108.3930	2.715	12	108.7478	2.278	17	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-2:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CH3)(CC)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CH3)(CC)(OH)	H(OC)	107.1655	2.843	2	107.1655	8.084	2	108.3930	2.715	12	108.7478	2.278	17	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-2:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]N[6a])(CCHH)(CC)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]N[6a])(CCHH)(CC)(OH)	H(OC)	109.4790	0.000	1	109.4790	0.000	1	108.3930	2.715	12	108.7478	2.278	17	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-2:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]N[6a])(CH3)(CC)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]N[6a])(CH3)(CC)(OH)	H(OC)	107.9780	0.000	1	107.9780	0.000	1	108.3930	2.715	12	108.7478	2.278	17	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:2:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:O-2:	O-2:	O(CC[6a]CO)(H)	C(C[6a]C[6a]2)(CH3)(OH)(OO)	H(OC)	O(CC[6a]CO)(H)	C(C[6a]C[6a]2)(CH3)(OH)(OO)	H(OC)	109.5270	0.000	1	109.5270	0.000	1	109.5080	0.001	3	108.7478	2.278	17	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:2:2:	2:	C-4:H-1:	C[6a]-3:C-4:O-2:O-2:	O-2:	O(CC[6a]CO)(H)	C(C[6a]C[6a]N[6a])(CF3)(OH)2	H(OC)	O(CC[6a]CO)(H)	C(C[6a]C[6a]N[6a])(CF3)(OH)2	H(OC)	109.4985	0.025	2	109.4985	0.001	2	109.5080	0.001	3	108.7478	2.278	17	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C-3:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[6]O)(CH3)(COO)(OH)	H(OC)	O(CC3)(H)	C(CC[6]O)(CH3)(COO)(OH)	H(OC)	109.5010	0.018	2	109.5010	0.000	2	109.5010	0.000	2	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[5a]-3:C-4:C-3:O-2:	O-2:	O(CC[5a]CC)(H)	C(C[5a]C[5a,6a]C[5a])(CF3)(COO)(OH)	H(OC)	O(CC[5a]CC)(H)	C(C[5a]C[5a,6a]C[5a])(CF3)(COO)(OH)	H(OC)	110.4640	0.000	1	110.4640	0.000	1	109.7967	0.334	3	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[5a]-3:C-4:C-3:O-2:	O-2:	O(CC[5a]CC)(H)	C(C[5a]C[5a]N[5a])(CF3)(COO)(OH)	H(OC)	O(CC[5a]CC)(H)	C(C[5a]C[5a]N[5a])(CF3)(COO)(OH)	H(OC)	109.4630	0.024	2	109.4630	0.001	2	109.7967	0.334	3	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[5a]-3:C[5]-4:C-3:O-2:	O-2:	O(CC[5a]C[5]C)(H)	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(COO)(OH)	H(OC)	O(CC[5a]C[5]C)(H)	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(COO)(OH)	H(OC)	109.4550	0.000	1	109.4550	0.000	1	109.4550	0.000	1	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[6]-3:C-4:C-3:O-2:	O-2:	O(CC[6]CC)(H)	C(C[6]N[6]2)(CH3)(CNS)(OH)	H(OC)	O(CC[6]CC)(H)	C(C[6]N[6]2)(CH3)(CNS)(OH)	H(OC)	102.5970	0.000	1	102.5970	0.000	1	102.5970	0.000	1	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a,6a]C[6a])(CF3)(CNO)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a,6a]C[6a])(CF3)(CNO)(OH)	H(OC)	109.4540	0.000	1	109.4540	0.000	1	108.9082	7.436	40	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(OH)	H(OC)	109.5030	0.000	1	109.5030	0.000	1	108.9082	7.436	40	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)(CCO)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)(CCO)(OH)	H(OC)	108.3270	0.000	1	108.3270	0.000	1	108.9082	7.436	40	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)(CHO)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)(CHO)(OH)	H(OC)	113.2410	0.000	1	113.2410	0.000	1	108.9082	7.436	40	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	H(OC)	108.5340	1.946	4	108.5340	3.788	4	108.9082	7.436	40	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHO)(CNO)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHO)(CNO)(OH)	H(OC)	109.4770	0.000	1	109.4770	0.000	1	108.9082	7.436	40	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHO)(COO)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHO)(COO)(OH)	H(OC)	107.0497	1.516	3	107.0497	2.299	3	108.9082	7.436	40	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[5a]HH)(COO)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[5a]HH)(COO)(OH)	H(OC)	109.4660	0.000	1	109.4660	0.000	1	108.9082	7.436	40	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(OH)	H(OC)	110.1695	1.384	4	110.1695	1.915	4	108.9082	7.436	40	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6]HN)(COO)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6]HN)(COO)(OH)	H(OC)	111.9710	0.000	1	111.9710	0.000	1	108.9082	7.436	40	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	H(OC)	108.9608	4.004	6	108.9608	16.034	6	108.9082	7.436	40	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(CNO)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(CNO)(OH)	H(OC)	103.2850	0.358	2	103.2850	0.128	2	108.9082	7.436	40	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCC)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCC)(OH)	H(OC)	106.1440	0.000	1	106.1440	0.000	1	108.9082	7.436	40	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(OH)	H(OC)	109.4830	0.000	1	109.4830	0.000	1	108.9082	7.436	40	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CF3)(COO)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CF3)(COO)(OH)	H(OC)	109.4420	0.000	1	109.4420	0.000	1	108.9082	7.436	40	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CH3)(CCH)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CH3)(CCH)(OH)	H(OC)	106.9865	3.526	2	106.9865	12.435	2	108.9082	7.436	40	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CH3)(CCO)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CH3)(CCO)(OH)	H(OC)	108.1160	0.000	1	108.1160	0.000	1	108.9082	7.436	40	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CH3)(CNN)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CH3)(CNN)(OH)	H(OC)	107.0610	0.000	1	107.0610	0.000	1	108.9082	7.436	40	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CH3)(CNO)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CH3)(CNO)(OH)	H(OC)	109.5120	0.000	1	109.5120	0.000	1	108.9082	7.436	40	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	H(OC)	112.1467	2.526	3	112.1467	6.381	3	108.9082	7.436	40	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CHHO)(COO)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CHHO)(COO)(OH)	H(OC)	109.4735	0.012	2	109.4735	0.000	2	108.9082	7.436	40	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CN[6a]HH)(CHO)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CN[6a]HH)(CHO)(OH)	H(OC)	109.4710	0.000	1	109.4710	0.000	1	108.9082	7.436	40	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[6a]-3:C[5]-4:C-3:O-2:	O-2:	O(CC[6a]C[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(OH)	H(OC)	O(CC[6a]C[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(OH)	H(OC)	109.4787	0.005	3	109.4787	0.000	3	109.4787	0.000	3	108.9041	6.833	50	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C-3:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[5]C)(CH3)2(OH)	H(OC)	O(CC3)(H)	C(CC[5]C)(CH3)2(OH)	H(OC)	110.0290	0.000	1	110.0290	0.000	1	108.7749	8.916	19	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C-3:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[5]O)(CCCH)(CCHH)(OH)	H(OC)	O(CC3)(H)	C(CC[5]O)(CCCH)(CCHH)(OH)	H(OC)	110.3860	0.000	1	110.3860	0.000	1	108.7749	8.916	19	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C-3:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[5]O)(CCHH)(CH3)(OH)	H(OC)	O(CC3)(H)	C(CC[5]O)(CCHH)(CH3)(OH)	H(OC)	108.0740	1.976	2	108.0740	3.903	2	108.7749	8.916	19	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C-3:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[6a]C)(CH3)2(OH)	H(OC)	O(CC3)(H)	C(CC[6a]C)(CH3)2(OH)	H(OC)	108.9200	2.096	2	108.9200	4.393	2	108.7749	8.916	19	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C-3:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[6a]O)(CCCH)(CH3)(OH)	H(OC)	O(CC3)(H)	C(CC[6a]O)(CCCH)(CH3)(OH)	H(OC)	105.0880	0.000	1	105.0880	0.000	1	108.7749	8.916	19	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C-3:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CCuC)(CH3)2(OH)	H(OC)	O(CC3)(H)	C(CCuC)(CH3)2(OH)	H(OC)	109.4607	0.047	4	109.4607	0.002	4	108.7749	8.916	19	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C-3:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CRuC)(CF3)2(OH)	H(OC)	O(CC3)(H)	C(CRuC)(CF3)2(OH)	H(OC)	106.9377	1.187	3	106.9377	1.410	3	108.7749	8.916	19	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C-3:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CSeC)(CH3)2(OH)	H(OC)	O(CC3)(H)	C(CSeC)(CH3)2(OH)	H(OC)	109.7154	5.342	5	109.7154	28.539	5	108.7749	8.916	19	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[5]-3:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5,5]O[5])(CH3)2(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5,5]O[5])(CH3)2(OH)	H(OC)	110.5040	0.000	1	110.5040	0.000	1	110.0853	2.898	6	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[5]-3:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5,6]C[5])(CCHH)(CH3)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5,6]C[5])(CCHH)(CH3)(OH)	H(OC)	113.2520	0.000	1	113.2520	0.000	1	110.0853	2.898	6	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[5]-3:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5,6]C[5])(CC[5]HO)(CH3)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5,6]C[5])(CC[5]HO)(CH3)(OH)	H(OC)	109.4950	0.057	2	109.4950	0.003	2	110.0853	2.898	6	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[5]-3:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]2)(CCHH)(CH3)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]2)(CCHH)(CH3)(OH)	H(OC)	109.4730	0.000	1	109.4730	0.000	1	110.0853	2.898	6	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[5]-3:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]2)(CC[5]HH)(CH3)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]2)(CC[5]HH)(CH3)(OH)	H(OC)	108.2930	0.000	1	108.2930	0.000	1	110.0853	2.898	6	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[5a]-3:C-4:C-4:O-2:	O-2:	O(CC[5a]CC)(H)	C(C[5a]C[5a,6a]C[5a])(CFFH)(CF3)(OH)	H(OC)	O(CC[5a]CC)(H)	C(C[5a]C[5a,6a]C[5a])(CFFH)(CF3)(OH)	H(OC)	109.4610	0.000	1	109.4610	0.000	1	110.8062	11.594	6	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[5a]-3:C-4:C-4:O-2:	O-2:	O(CC[5a]CC)(H)	C(C[5a]C[5a]N[5a])(CCHH)(CFFH)(OH)	H(OC)	O(CC[5a]CC)(H)	C(C[5a]C[5a]N[5a])(CCHH)(CFFH)(OH)	H(OC)	109.4810	0.000	1	109.4810	0.000	1	110.8062	11.594	6	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[5a]-3:C-4:C-4:O-2:	O-2:	O(CC[5a]CC)(H)	C(C[5a]C[5a]N[5a])(CH3)2(OH)	H(OC)	O(CC[5a]CC)(H)	C(C[5a]C[5a]N[5a])(CH3)2(OH)	H(OC)	108.1375	1.832	2	108.1375	3.357	2	110.8062	11.594	6	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[5a]-3:C-4:C-4:O-2:	O-2:	O(CC[5a]CC)(H)	C(C[5a]C[5a]S[5a])(CC3)2(OH)	H(OC)	O(CC[5a]CC)(H)	C(C[5a]C[5a]S[5a])(CC3)2(OH)	H(OC)	113.2700	0.000	1	113.2700	0.000	1	110.8062	11.594	6	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[5a]-3:C-4:C-4:O-2:	O-2:	O(CC[5a]CC)(H)	C(C[5a]N[5a]2)(CHHN)(CH3)(OH)	H(OC)	O(CC[5a]CC)(H)	C(C[5a]N[5a]2)(CHHN)(CH3)(OH)	H(OC)	116.3500	0.000	1	116.3500	0.000	1	110.8062	11.594	6	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[5a]-3:C[3x6]-4:C[3x6]-4:O-2:	O-2:	O(CC[3x6]2C[5a])(H)	C(C[5a]C[5a]O[5a])(C[3x6]C[6,6]3)2(OH)	H(OC)	O(CC[3x6]2C[5a])(H)	C(C[5a]C[5a]O[5a])(C[3x6]C[6,6]3)2(OH)	H(OC)	104.8620	0.000	1	104.8620	0.000	1	105.5345	0.905	2	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[5a]-3:C[3x6]-4:C[3x6]-4:O-2:	O-2:	O(CC[3x6]2C[5a])(H)	C(C[5a]C[5a]S[5a])(C[3x6]C[6,6]3)2(OH)	H(OC)	O(CC[3x6]2C[5a])(H)	C(C[5a]C[5a]S[5a])(C[3x6]C[6,6]3)2(OH)	H(OC)	106.2070	0.000	1	106.2070	0.000	1	105.5345	0.905	2	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6]-3:C-4:C-4:O-2:	O-2:	O(CC[6]CC)(H)	C(C[6]C[6]2)(CC[6a]CH)(CF3)(OH)	H(OC)	O(CC[6]CC)(H)	C(C[6]C[6]2)(CC[6a]CH)(CF3)(OH)	H(OC)	109.4380	0.000	1	109.4380	0.000	1	109.4700	0.000	4	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6]-3:C-4:C-4:O-2:	O-2:	O(CC[6]CC)(H)	C(C[6]C[6]2)(CC[6a]HH)(CF3)(OH)	H(OC)	O(CC[6]CC)(H)	C(C[6]C[6]2)(CC[6a]HH)(CF3)(OH)	H(OC)	109.4820	0.000	2	109.4820	0.000	2	109.4700	0.000	4	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6]-3:C-4:C-4:O-2:	O-2:	O(CC[6]CC)(H)	C(C[6]C[6]2)(CHHO)(CH3)(OH)	H(OC)	O(CC[6]CC)(H)	C(C[6]C[6]2)(CHHO)(CH3)(OH)	H(OC)	109.4780	0.000	1	109.4780	0.000	1	109.4700	0.000	4	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[4,6a]C[5,6a])(CH3)2(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[4,6a]C[5,6a])(CH3)2(OH)	H(OC)	109.4960	0.000	1	109.4960	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a,6a]C[6a])(CC[6a]2H)(CCHH)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a,6a]C[6a])(CC[6a]2H)(CCHH)(OH)	H(OC)	109.9180	0.966	8	109.9180	0.932	8	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CBrFF)(CHHN)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CBrFF)(CHHN)(OH)	H(OC)	109.4730	0.000	1	109.4730	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CBrHH)(CHHO)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CBrHH)(CHHO)(OH)	H(OC)	110.5050	2.089	4	110.5050	4.366	4	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC3)(CH3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC3)(CH3)(OH)	H(OC)	109.1997	0.507	4	109.1997	0.257	4	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCCH)(CF3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCCH)(CF3)(OH)	H(OC)	106.7805	13.511	2	106.7805	182.539	2	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(OH)	H(OC)	109.4890	0.000	1	109.4890	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCCH)(CHHO)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCCH)(CHHO)(OH)	H(OC)	106.1940	0.884	2	106.1940	0.781	2	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCCH)2(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCCH)2(OH)	H(OC)	116.3425	10.102	2	116.3425	102.059	2	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCFF)(CCHH)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCFF)(CCHH)(OH)	H(OC)	109.4847	0.018	3	109.4847	0.000	3	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCFF)(CF3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCFF)(CF3)(OH)	H(OC)	109.4940	0.000	1	109.4940	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCFF)(CH3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCFF)(CH3)(OH)	H(OC)	109.4480	0.000	1	109.4480	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCFH)(CH3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCFH)(CH3)(OH)	H(OC)	109.4765	0.022	2	109.4765	0.000	2	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)(CC3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)(CC3)(OH)	H(OC)	109.4445	0.129	2	109.4445	0.017	2	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)(CCl3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)(CCl3)(OH)	H(OC)	105.4535	5.348	2	105.4535	28.599	2	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)(CF3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)(CF3)(OH)	H(OC)	109.5590	0.494	6	109.5590	0.244	6	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)(CFHH)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)(CFHH)(OH)	H(OC)	104.9525	2.087	2	104.9525	4.354	2	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)(CH3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)(CH3)(OH)	H(OC)	109.4151	0.252	9	109.4151	0.064	9	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)(CHHN)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)(CHHN)(OH)	H(OC)	105.1940	0.000	1	105.1940	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)2(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)2(OH)	H(OC)	107.3075	3.395	2	107.3075	11.525	2	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHN)(CF3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHN)(CF3)(OH)	H(OC)	107.2725	3.130	2	107.2725	9.799	2	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHN)(CH3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHN)(CH3)(OH)	H(OC)	106.6840	0.106	2	106.6840	0.011	2	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHO)(CH3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHO)(CH3)(OH)	H(OC)	106.7427	4.774	3	106.7427	22.795	3	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[5]CC)(CH3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[5]CC)(CH3)(OH)	H(OC)	109.3890	0.000	1	109.3890	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CCCH)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CCCH)(OH)	H(OC)	109.4875	0.042	2	109.4875	0.002	2	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(OH)	H(OC)	110.5200	1.488	2	110.5200	2.213	2	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CF)(CCHH)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CF)(CCHH)(OH)	H(OC)	109.4140	0.000	1	109.4140	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CBrHH)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CBrHH)(OH)	H(OC)	109.4210	0.000	1	109.4210	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCCH)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCCH)(OH)	H(OC)	119.4520	0.000	1	119.4520	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCFF)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCFF)(OH)	H(OC)	105.8545	3.895	2	105.8545	15.175	2	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HH)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HH)(OH)	H(OC)	101.6640	0.000	1	101.6640	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HO)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HO)(OH)	H(OC)	109.4660	0.014	3	109.4660	0.000	3	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OH)	H(OC)	105.2567	2.746	3	105.2567	7.541	3	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHO)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHO)(OH)	H(OC)	109.7380	0.000	1	109.7380	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5a]HH)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5a]HH)(OH)	H(OC)	105.6610	0.000	1	105.6610	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(OH)	H(OC)	106.6620	1.069	2	106.6620	1.143	2	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CH3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CH3)(OH)	H(OC)	110.1210	0.000	1	110.1210	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(OH)	H(OC)	101.9690	0.000	2	101.9690	0.000	2	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CC3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CC3)(OH)	H(OC)	106.7600	0.000	1	106.7600	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCCH)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCCH)(OH)	H(OC)	113.9590	6.983	2	113.9590	48.768	2	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHHN)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHHN)(OH)	H(OC)	101.9540	0.000	1	101.9540	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCl2H)(CCHH)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCl2H)(CCHH)(OH)	H(OC)	110.8880	0.000	1	110.8880	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CF3)2(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CF3)2(OH)	H(OC)	117.5968	13.806	15	117.5968	190.619	15	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CFFS)(CH3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CFFS)(CH3)(OH)	H(OC)	110.4670	0.000	1	110.4670	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CH3)2(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CH3)2(OH)	H(OC)	109.2435	1.908	25	109.2435	3.639	25	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CHHN)(CF3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CHHN)(CF3)(OH)	H(OC)	109.4493	4.732	3	109.4493	22.396	3	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CHHN)(CH3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CHHN)(CH3)(OH)	H(OC)	108.0440	0.000	1	108.0440	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CHHN)2(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CHHN)2(OH)	H(OC)	107.8630	0.000	1	107.8630	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CHHO)(CF3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CHHO)(CF3)(OH)	H(OC)	109.4370	0.000	1	109.4370	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CHHS)(CH3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CHHS)(CH3)(OH)	H(OC)	109.4515	0.021	2	109.4515	0.000	2	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CHSS)(CH3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CHSS)(CH3)(OH)	H(OC)	109.4760	0.000	1	109.4760	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CN[5]CH)(CH3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CN[5]CH)(CH3)(OH)	H(OC)	109.4380	0.000	1	109.4380	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CN[5]HH)(CH3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CN[5]HH)(CH3)(OH)	H(OC)	109.4645	0.012	2	109.4645	0.000	2	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CN[5]HH)2(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CN[5]HH)2(OH)	H(OC)	109.4860	0.035	3	109.4860	0.001	3	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(CH3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(CH3)(OH)	H(OC)	109.4665	0.006	2	109.4665	0.000	2	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CN[5a]HH)(CCHH)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CN[5a]HH)(CCHH)(OH)	H(OC)	106.7850	0.000	1	106.7850	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CN[5a]HH)(CC[3]CH)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CN[5a]HH)(CC[3]CH)(OH)	H(OC)	109.4710	0.027	2	109.4710	0.001	2	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CN[5a]HH)(CHHN)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CN[5a]HH)(CHHN)(OH)	H(OC)	95.7079	0.000	1	95.7079	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CN[5a]HH)(CN[5]HH)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CN[5a]HH)(CN[5]HH)(OH)	H(OC)	109.4310	0.000	1	109.4310	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CN[5a]HH)2(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CN[5a]HH)2(OH)	H(OC)	110.0541	1.233	15	110.0541	1.519	15	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CRuCC)(CH3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CRuCC)(CH3)(OH)	H(OC)	109.4835	0.030	2	109.4835	0.001	2	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]N[6a])(CCHH)(CH3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]N[6a])(CCHH)(CH3)(OH)	H(OC)	108.0929	3.495	12	108.0929	12.216	12	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]N[6a])(CCHH)2(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]N[6a])(CCHH)2(OH)	H(OC)	107.4590	3.518	3	107.4590	12.376	3	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]N[6a])(CH3)2(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]N[6a])(CH3)2(OH)	H(OC)	109.4730	0.000	1	109.4730	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]N[6a])(CHHN)(CH3)(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]N[6a])(CHHN)(CH3)(OH)	H(OC)	98.8687	0.000	1	98.8687	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	O-2:	O(CC[6a]CC)(H)	C(C[6a]C[6a]O[6a])(CH3)2(OH)	H(OC)	O(CC[6a]CC)(H)	C(C[6a]C[6a]O[6a])(CH3)2(OH)	H(OC)	108.7680	0.000	1	108.7680	0.000	1	109.4603	29.601	190	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:P-4:O-2:	O-2:	O(CC[6a]CP)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(PO3)(OH)	H(OC)	O(CC[6a]CP)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(PO3)(OH)	H(OC)	109.6870	0.321	2	109.6870	0.103	2	108.6178	2.567	6	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:P-4:O-2:	O-2:	O(CC[6a]CP)(H)	C(C[6a]C[6a]2)(CH3)(PO3)(OH)	H(OC)	O(CC[6a]CP)(H)	C(C[6a]C[6a]2)(CH3)(PO3)(OH)	H(OC)	106.6725	1.158	2	106.6725	1.340	2	108.6178	2.567	6	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C-4:P-4:O-2:	O-2:	O(CC[6a]CP)(H)	C(C[6a]C[6a]2)(CHHN)(PO3)(OH)	H(OC)	O(CC[6a]CP)(H)	C(C[6a]C[6a]2)(CHHN)(PO3)(OH)	H(OC)	109.4940	0.041	2	109.4940	0.002	2	108.6178	2.567	6	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C[4]-4:C-4:O-2:	O-2:	O(CC[6a]C[4]C)(H)	C(C[6a]C[6a]2)(C[4]C[4]2H)(CCHO)(OH)	H(OC)	O(CC[6a]C[4]C)(H)	C(C[6a]C[6a]2)(C[4]C[4]2H)(CCHO)(OH)	H(OC)	110.4270	0.000	1	110.4270	0.000	1	110.4270	0.000	1	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C[5]-4:C-4:O-2:	O-2:	O(CC[6a]C[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CC[6a]HO)(OH)	H(OC)	O(CC[6a]C[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CC[6a]HO)(OH)	H(OC)	103.7580	4.968	2	103.7580	24.682	2	103.7580	24.682	2	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C[6]-4:C-4:O-2:	O-2:	O(CC[6a]C[6]C)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(OH)	H(OC)	O(CC[6a]C[6]C)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(OH)	H(OC)	106.7510	0.000	1	106.7510	0.000	1	109.6485	16.791	2	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:C[6]-4:C-4:O-2:	O-2:	O(CC[6a]C[6]C)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(OH)	H(OC)	O(CC[6a]C[6]C)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(OH)	H(OC)	112.5460	0.000	1	112.5460	0.000	1	109.6485	16.791	2	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:P-4:C-4:O-2:	O-2:	O(CC[6a]CP)(H)	C(C[6a]C[6a]2)(PC[6a]OO)(CCHH)(OH)	H(OC)	O(CC[6a]CP)(H)	C(C[6a]C[6a]2)(PC[6a]OO)(CCHH)(OH)	H(OC)	111.6670	0.181	2	111.6670	0.033	2	110.9537	1.543	3	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:P-4:C-4:O-2:	O-2:	O(CC[6a]CP)(H)	C(C[6a]C[6a]2)(PC[6a]OO)(CH3)(OH)	H(OC)	O(CC[6a]CP)(H)	C(C[6a]C[6a]2)(PC[6a]OO)(CH3)(OH)	H(OC)	109.5270	0.000	1	109.5270	0.000	1	110.9537	1.543	3	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:P-4:P-4:O-2:	O-2:	O(CC[6a]PP)(H)	C(C[6a]C[6a]2)(PO3)2(OH)	H(OC)	O(CC[6a]PP)(H)	C(C[6a]C[6a]2)(PO3)2(OH)	H(OC)	108.8210	1.105	3	108.8210	1.221	3	108.8210	1.221	3	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	C[6a]-3:P[6]-4:C-4:O-2:	O-2:	O(CC[6a]P[6]C)(H)	C(C[6a]C[6a]2)(P[6]O[6]2O)(CH3)(OH)	H(OC)	O(CC[6a]P[6]C)(H)	C(C[6a]C[6a]2)(P[6]O[6]2O)(CH3)(OH)	H(OC)	109.4380	0.000	1	109.4380	0.000	1	109.4380	0.000	1	109.3722	24.662	245	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CAs[5,5]HH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CAs[5,5]HH)(OH)(H)2	H(OC)	95.5272	0.000	1	95.5272	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CBrCH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CBrCH)(OH)(H)2	H(OC)	114.4288	7.710	5	114.4288	59.441	5	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC3)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC3)(OH)(H)2	H(OC)	108.5534	2.165	40	108.5534	4.688	40	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CCCH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CCCH)(OH)(H)2	H(OC)	109.1054	3.175	58	109.1054	10.080	58	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CCCN)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CCCN)(OH)(H)2	H(OC)	108.9699	2.425	190	108.9699	5.879	190	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CCCO)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CCCO)(OH)(H)2	H(OC)	108.9043	1.391	6	108.9043	1.936	6	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CCFF)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CCFF)(OH)(H)2	H(OC)	109.3300	0.377	15	109.3300	0.142	15	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CCFH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CCFH)(OH)(H)2	H(OC)	110.0315	0.859	2	110.0315	0.738	2	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CCHH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CCHH)(OH)(H)2	H(OC)	108.9208	2.790	322	108.9208	7.784	322	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CCHI)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CCHI)(OH)(H)2	H(OC)	110.4680	0.000	1	110.4680	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CCHN)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CCHN)(OH)(H)2	H(OC)	108.5390	3.398	263	108.5390	11.544	263	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CCHO)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CCHO)(OH)(H)2	H(OC)	108.8005	2.879	138	108.8005	8.290	138	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CCHP)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CCHP)(OH)(H)2	H(OC)	109.5140	0.016	2	109.5140	0.000	2	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[3]CC)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[3]CC)(OH)(H)2	H(OC)	109.4950	0.020	2	109.4950	0.000	2	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[3]CH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[3]CH)(OH)(H)2	H(OC)	109.4120	0.000	1	109.4120	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[3]HO)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[3]HO)(OH)(H)2	H(OC)	110.6550	0.000	2	110.6550	0.000	2	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[3x3,3x5,12x6]HH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[3x3,3x5,12x6]HH)(OH)(H)2	H(OC)	109.7000	0.000	1	109.7000	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[3x5,6]HH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[3x5,6]HH)(OH)(H)2	H(OC)	109.4645	0.025	2	109.4645	0.001	2	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[3x6]HH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[3x6]HH)(OH)(H)2	H(OC)	109.4590	0.000	1	109.4590	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[4,5]HH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[4,5]HH)(OH)(H)2	H(OC)	109.3380	0.000	1	109.3380	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[4,5]HO)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[4,5]HO)(OH)(H)2	H(OC)	107.0600	1.797	2	107.0600	3.231	2	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[4]HO)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[4]HO)(OH)(H)2	H(OC)	106.8900	0.000	1	106.8900	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[5,5]C[6a]H)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[5,5]C[6a]H)(OH)(H)2	H(OC)	109.4370	0.000	1	109.4370	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[5,5]HH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[5,5]HH)(OH)(H)2	H(OC)	107.8910	0.000	1	107.8910	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[5,6]CO)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[5,6]CO)(OH)(H)2	H(OC)	109.4620	0.000	1	109.4620	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[5,6]C[6a]H)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[5,6]C[6a]H)(OH)(H)2	H(OC)	107.7710	0.000	1	107.7710	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[5,6]HH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[5,6]HH)(OH)(H)2	H(OC)	100.4570	0.000	1	100.4570	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[5,6]HO)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[5,6]HO)(OH)(H)2	H(OC)	112.1743	3.194	3	112.1743	10.202	3	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[5]CC)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[5]CC)(OH)(H)2	H(OC)	109.4430	0.018	3	109.4430	0.000	3	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[5]CH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[5]CH)(OH)(H)2	H(OC)	108.5445	1.837	20	108.5445	3.375	20	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[5]CN)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[5]CN)(OH)(H)2	H(OC)	109.4410	0.000	1	109.4410	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[5]CO)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[5]CO)(OH)(H)2	H(OC)	109.6448	0.466	6	109.6448	0.217	6	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[5]HH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[5]HH)(OH)(H)2	H(OC)	109.2733	3.107	31	109.2733	9.656	31	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[5]HN)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[5]HN)(OH)(H)2	H(OC)	105.0342	6.732	5	105.0342	45.323	5	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[5]HO)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[5]HO)(OH)(H)2	H(OC)	108.2766	2.868	54	108.2766	8.224	54	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[5a]CC)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[5a]CC)(OH)(H)2	H(OC)	109.1200	0.000	1	109.1200	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[5a]CH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[5a]CH)(OH)(H)2	H(OC)	105.6710	0.000	1	105.6710	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[5a]C[6a]H)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[5a]C[6a]H)(OH)(H)2	H(OC)	106.7540	0.000	1	106.7540	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[5a]C[6a]N)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[5a]C[6a]N)(OH)(H)2	H(OC)	104.6600	0.000	1	104.6600	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[5a]HH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[5a]HH)(OH)(H)2	H(OC)	108.2724	2.154	7	108.2724	4.641	7	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[6,6]HH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[6,6]HH)(OH)(H)2	H(OC)	109.0112	1.107	6	109.0112	1.225	6	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[6]CH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[6]CH)(OH)(H)2	H(OC)	109.0964	1.429	14	109.0964	2.042	14	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[6]CO)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[6]CO)(OH)(H)2	H(OC)	109.1925	0.570	4	109.1925	0.325	4	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[6]HH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[6]HH)(OH)(H)2	H(OC)	109.9212	4.936	28	109.9212	24.362	28	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[6]HN)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[6]HN)(OH)(H)2	H(OC)	106.4555	0.999	2	106.4555	0.998	2	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[6]HO)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[6]HO)(OH)(H)2	H(OC)	108.7593	2.695	25	108.7593	7.263	25	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[6a]3)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[6a]3)(OH)(H)2	H(OC)	106.7945	0.271	2	106.7945	0.073	2	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[6a]CC)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[6a]CC)(OH)(H)2	H(OC)	109.4600	0.000	1	109.4600	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[6a]CF)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[6a]CF)(OH)(H)2	H(OC)	107.7305	0.858	2	107.7305	0.736	2	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[6a]CH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[6a]CH)(OH)(H)2	H(OC)	108.8194	2.078	14	108.8194	4.316	14	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[6a]CO)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[6a]CO)(OH)(H)2	H(OC)	109.6903	0.527	7	109.6903	0.277	7	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[6a]C[5]H)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[6a]C[5]H)(OH)(H)2	H(OC)	106.7270	0.000	1	106.7270	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[6a]HH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[6a]HH)(OH)(H)2	H(OC)	108.6574	2.162	22	108.6574	4.673	22	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[6a]HN)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[6a]HN)(OH)(H)2	H(OC)	108.5625	2.235	38	108.5625	4.996	38	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[6a]HO)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[6a]HO)(OH)(H)2	H(OC)	109.4453	0.013	3	109.4453	0.000	3	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[6a]HS)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[6a]HS)(OH)(H)2	H(OC)	109.4560	0.000	1	109.4560	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[6a]N[5]H)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[6a]N[5]H)(OH)(H)2	H(OC)	108.7058	2.015	9	108.7058	4.061	9	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CC[6a]N[6]H)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CC[6a]N[6]H)(OH)(H)2	H(OC)	107.1410	2.433	4	107.1410	5.919	4	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CClCC)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CClCC)(OH)(H)2	H(OC)	109.5040	0.018	2	109.5040	0.000	2	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CClCH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CClCH)(OH)(H)2	H(OC)	111.7588	5.597	10	111.7588	31.322	10	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CCo2C)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CCo2C)(OH)(H)2	H(OC)	109.4870	0.000	1	109.4870	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CF3)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CF3)(OH)(H)2	H(OC)	111.0535	4.567	18	111.0535	20.854	18	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CFFH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CFFH)(OH)(H)2	H(OC)	109.4490	0.037	3	109.4490	0.001	3	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CFFO)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CFFO)(OH)(H)2	H(OC)	106.5955	1.382	2	106.5955	1.911	2	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CH3)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CH3)(OH)(H)2	H(OC)	109.7424	4.553	895	109.7424	20.726	895	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CHHN)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CHHN)(OH)(H)2	H(OC)	108.8366	2.990	437	108.8366	8.940	437	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CHHO)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CHHO)(OH)(H)2	H(OC)	109.0259	2.779	155	109.0259	7.722	155	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CHHP)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CHHP)(OH)(H)2	H(OC)	109.8457	0.793	4	109.8457	0.628	4	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CHHS)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CHHS)(OH)(H)2	H(OC)	108.5089	2.305	20	108.5089	5.314	20	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CHNN)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CHNN)(OH)(H)2	H(OC)	105.1440	0.000	1	105.1440	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CN3)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CN3)(OH)(H)2	H(OC)	110.0715	0.070	2	110.0715	0.005	2	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CN[5]2H)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CN[5]2H)(OH)(H)2	H(OC)	109.4820	0.000	1	109.4820	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CN[5]3)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CN[5]3)(OH)(H)2	H(OC)	109.1575	0.400	4	109.1575	0.160	4	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CN[5]CC)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CN[5]CC)(OH)(H)2	H(OC)	109.3015	0.316	2	109.3015	0.100	2	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CN[5]CH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CN[5]CH)(OH)(H)2	H(OC)	110.4171	3.354	9	110.4171	11.251	9	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CN[5]HH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CN[5]HH)(OH)(H)2	H(OC)	108.8265	2.884	64	108.8265	8.320	64	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CN[5a]2H)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CN[5a]2H)(OH)(H)2	H(OC)	107.2550	0.000	1	107.2550	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CN[5a]3)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CN[5a]3)(OH)(H)2	H(OC)	106.3090	0.689	2	106.3090	0.474	2	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CN[5a]CC)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CN[5a]CC)(OH)(H)2	H(OC)	109.3058	0.280	4	109.3058	0.078	4	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CN[5a]CH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CN[5a]CH)(OH)(H)2	H(OC)	109.0406	2.378	8	109.0406	5.656	8	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CN[5a]HH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CN[5a]HH)(OH)(H)2	H(OC)	108.3457	2.247	31	108.3457	5.048	31	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CN[5a]NN)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CN[5a]NN)(OH)(H)2	H(OC)	109.3980	0.000	1	109.3980	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CN[6,6]HH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CN[6,6]HH)(OH)(H)2	H(OC)	103.1500	0.000	1	103.1500	0.000	1	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CN[6]CH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CN[6]CH)(OH)(H)2	H(OC)	105.6565	4.413	7	105.6565	19.479	7	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CN[6]HH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CN[6]HH)(OH)(H)2	H(OC)	108.4335	3.011	50	108.4335	9.065	50	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CN[6a]CH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CN[6a]CH)(OH)(H)2	H(OC)	109.3840	0.168	2	109.3840	0.028	2	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CN[6a]HH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CN[6a]HH)(OH)(H)2	H(OC)	109.5344	1.672	9	109.5344	2.795	9	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CP[5]HH)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CP[5]HH)(OH)(H)2	H(OC)	109.4950	0.049	2	109.4950	0.002	2	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:H-1:	O-2:	O(CCHH)(H)	C(CPdCC)(OH)(H)2	H(OC)	O(CCHH)(H)	C(CPdCC)(OH)(H)2	H(OC)	109.5103	0.034	3	109.5103	0.001	3	109.1025	12.285	3129	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:O-1:	O-2:	O(CCHO)(H)	C(CCHN)(OH)(H)(O)	H(OC)	O(CCHO)(H)	C(CCHN)(OH)(H)(O)	H(OC)	109.4720	0.054	4	109.4720	0.003	4	121.3868	709.814	5	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:O-2:H-1:O-1:	O-2:	O(CCHO)(H)	C(CN[5a]HH)(OH)(H)(O)	H(OC)	O(CCHO)(H)	C(CN[5a]HH)(OH)(H)(O)	H(OC)	169.0460	0.000	1	169.0460	0.000	1	121.3868	709.814	5	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[3,5]-4:O-2:H-1:H-1:	O-2:	O(CC[3,5]HH)(H)	C(C[3,5]C[3,5]C[3]C[5])(OH)(H)2	H(OC)	O(CC[3,5]HH)(H)	C(C[3,5]C[3,5]C[3]C[5])(OH)(H)2	H(OC)	109.6217	0.259	3	109.6217	0.067	3	109.8647	0.595	6	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[3,5]-4:O-2:H-1:H-1:	O-2:	O(CC[3,5]HH)(H)	C(C[3,5]C[3,5]C[3]O[5])(OH)(H)2	H(OC)	O(CC[3,5]HH)(H)	C(C[3,5]C[3,5]C[3]O[5])(OH)(H)2	H(OC)	110.1077	1.115	3	110.1077	1.242	3	109.8647	0.595	6	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[3,6]-4:O-2:H-1:H-1:	O-2:	O(CC[3,6]HH)(H)	C(C[3,6]C[3,5,6]C[6]O[3])(OH)(H)2	H(OC)	O(CC[3,6]HH)(H)	C(C[3,6]C[3,5,6]C[6]O[3])(OH)(H)2	H(OC)	109.4280	0.000	1	109.4280	0.000	1	109.4560	0.002	2	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[3,6]-4:O-2:H-1:H-1:	O-2:	O(CC[3,6]HH)(H)	C(C[3,6]C[3,6]C[6]O[3])(OH)(H)2	H(OC)	O(CC[3,6]HH)(H)	C(C[3,6]C[3,6]C[6]O[3])(OH)(H)2	H(OC)	109.4840	0.000	1	109.4840	0.000	1	109.4560	0.002	2	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[3]-4:O-2:H-1:H-1:	O-2:	O(CC[3]HH)(H)	C(C[3]C[3,6]2C)(OH)(H)2	H(OC)	O(CC[3]HH)(H)	C(C[3]C[3,6]2C)(OH)(H)2	H(OC)	106.6830	0.000	1	106.6830	0.000	1	107.3716	6.415	17	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[3]-4:O-2:H-1:H-1:	O-2:	O(CC[3]HH)(H)	C(C[3]C[3,6]C[3]H)(OH)(H)2	H(OC)	O(CC[3]HH)(H)	C(C[3]C[3,6]C[3]H)(OH)(H)2	H(OC)	107.0397	3.292	3	107.0397	10.839	3	107.3716	6.415	17	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[3]-4:O-2:H-1:H-1:	O-2:	O(CC[3]HH)(H)	C(C[3]C[3]2C)(OH)(H)2	H(OC)	O(CC[3]HH)(H)	C(C[3]C[3]2C)(OH)(H)2	H(OC)	109.4500	0.000	1	109.4500	0.000	1	107.3716	6.415	17	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[3]-4:O-2:H-1:H-1:	O-2:	O(CC[3]HH)(H)	C(C[3]C[3]2H)(OH)(H)2	H(OC)	O(CC[3]HH)(H)	C(C[3]C[3]2H)(OH)(H)2	H(OC)	108.3034	1.485	10	108.3034	2.204	10	107.3716	6.415	17	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[3]-4:O-2:H-1:H-1:	O-2:	O(CC[3]HH)(H)	C(C[3]C[3]N[3]H)(OH)(H)2	H(OC)	O(CC[3]HH)(H)	C(C[3]C[3]N[3]H)(OH)(H)2	H(OC)	102.7930	0.000	1	102.7930	0.000	1	107.3716	6.415	17	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[3]-4:O-2:H-1:H-1:	O-2:	O(CC[3]HH)(H)	C(C[3]C[3]O[3]C)(OH)(H)2	H(OC)	O(CC[3]HH)(H)	C(C[3]C[3]O[3]C)(OH)(H)2	H(OC)	102.2380	0.000	1	102.2380	0.000	1	107.3716	6.415	17	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[3x4,3x6]-4:O-2:H-1:H-1:	O-2:	O(CC[3x4,3x6]HH)(H)	C(C[3x4,3x6]C[3x4,3x6]3)(OH)(H)2	H(OC)	O(CC[3x4,3x6]HH)(H)	C(C[3x4,3x6]C[3x4,3x6]3)(OH)(H)2	H(OC)	111.0650	0.284	2	111.0650	0.081	2	111.0650	0.081	2	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[3x5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[3x5,6]HH)(H)	C(C[3x5,6]C[5,5,6]2O[5,5])(OH)(H)2	H(OC)	O(CC[3x5,6]HH)(H)	C(C[3x5,6]C[5,5,6]2O[5,5])(OH)(H)2	H(OC)	109.5100	0.062	2	109.5100	0.004	2	109.5100	0.004	2	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[3x6]-4:O-2:H-1:H-1:	O-2:	O(CC[3x6]HH)(H)	C(C[3x6]C[3,6,6]C[6,6]N[6,6])(OH)(H)2	H(OC)	O(CC[3x6]HH)(H)	C(C[3x6]C[3,6,6]C[6,6]N[6,6])(OH)(H)2	H(OC)	104.8970	2.971	2	104.8970	8.828	2	114.3386	299.793	18	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[3x6]-4:O-2:H-1:H-1:	O-2:	O(CC[3x6]HH)(H)	C(C[3x6]C[5,6,6]C[6,6]2)(OH)(H)2	H(OC)	O(CC[3x6]HH)(H)	C(C[3x6]C[5,6,6]C[6,6]2)(OH)(H)2	H(OC)	109.4740	0.000	1	109.4740	0.000	1	114.3386	299.793	18	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[3x6]-4:O-2:H-1:H-1:	O-2:	O(CC[3x6]HH)(H)	C(C[3x6]C[6,6,6a]2C[5,6,6])(OH)(H)2	H(OC)	O(CC[3x6]HH)(H)	C(C[3x6]C[6,6,6a]2C[5,6,6])(OH)(H)2	H(OC)	110.6610	0.755	2	110.6610	0.570	2	114.3386	299.793	18	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[3x6]-4:O-2:H-1:H-1:	O-2:	O(CC[3x6]HH)(H)	C(C[3x6]C[6,6]2O[6,6])(OH)(H)2	H(OC)	O(CC[3x6]HH)(H)	C(C[3x6]C[6,6]2O[6,6])(OH)(H)2	H(OC)	114.2450	7.505	6	114.2450	56.318	6	114.3386	299.793	18	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[3x6]-4:O-2:H-1:H-1:	O-2:	O(CC[3x6]HH)(H)	C(C[3x6]C[6,6]3)(OH)(H)2	H(OC)	O(CC[3x6]HH)(H)	C(C[3x6]C[6,6]3)(OH)(H)2	H(OC)	108.6830	4.037	6	108.6830	16.299	6	114.3386	299.793	18	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[3x6]-4:O-2:H-1:H-1:	O-2:	O(CC[3x6]HH)(H)	C(C[3x6]C[6,6]N[6,6]S[6,6])(OH)(H)2	H(OC)	O(CC[3x6]HH)(H)	C(C[3x6]C[6,6]N[6,6]S[6,6])(OH)(H)2	H(OC)	179.9360	0.000	1	179.9360	0.000	1	114.3386	299.793	18	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[4,4,5]-4:O-2:H-1:H-1:	O-2:	O(CC[4,4,5]HH)(H)	C(C[4,4,5]C[4,4,5]C[4,4,6]C[4,5])(OH)(H)2	H(OC)	O(CC[4,4,5]HH)(H)	C(C[4,4,5]C[4,4,5]C[4,4,6]C[4,5])(OH)(H)2	H(OC)	99.1479	0.000	1	99.1479	0.000	1	99.1479	0.000	1	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[4,5]-4:O-2:H-1:H-1:	O-2:	O(CC[4,5]HH)(H)	C(C[4,5]C[4,5]2S[5])(OH)(H)2	H(OC)	O(CC[4,5]HH)(H)	C(C[4,5]C[4,5]2S[5])(OH)(H)2	H(OC)	109.4753	0.064	4	109.4753	0.004	4	108.3633	4.972	7	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[4,5]-4:O-2:H-1:H-1:	O-2:	O(CC[4,5]HH)(H)	C(C[4,5]C[4,5]C[4]N[5])(OH)(H)2	H(OC)	O(CC[4,5]HH)(H)	C(C[4,5]C[4,5]C[4]N[5])(OH)(H)2	H(OC)	106.5740	4.209	2	106.5740	17.713	2	108.3633	4.972	7	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[4,5]-4:O-2:H-1:H-1:	O-2:	O(CC[4,5]HH)(H)	C(C[4,5]C[4,5]C[4]O[5])(OH)(H)2	H(OC)	O(CC[4,5]HH)(H)	C(C[4,5]C[4,5]C[4]O[5])(OH)(H)2	H(OC)	107.4940	0.000	1	107.4940	0.000	1	108.3633	4.972	7	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[4,6]-4:O-2:H-1:H-1:	O-2:	O(CC[4,6]HH)(H)	C(C[4,6]C[4,6,6]2C)(OH)(H)2	H(OC)	O(CC[4,6]HH)(H)	C(C[4,6]C[4,6,6]2C)(OH)(H)2	H(OC)	109.5040	0.027	3	109.5040	0.001	3	109.5040	0.001	3	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[4]-4:O-2:D-1:D-1:	O-2:	O(CC[4]DD)(H)	C(C[4]C[4]O[4]D)(OH)(D)2	H(OC)	O(CC[4]DD)(H)	C(C[4]C[4]O[4]D)(OH)(D)2	H(OC)	106.8580	0.000	1	106.8580	0.000	1	106.8580	0.000	1	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[4]-4:O-2:H-1:H-1:	O-2:	O(CC[4]HH)(H)	C(C[4]C[3,4]C[4,5]H)(OH)(H)2	H(OC)	O(CC[4]HH)(H)	C(C[4]C[3,4]C[4,5]H)(OH)(H)2	H(OC)	109.0735	0.486	2	109.0735	0.236	2	109.2957	14.007	27	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[4]-4:O-2:H-1:H-1:	O-2:	O(CC[4]HH)(H)	C(C[4]C[4,5]C[4]H)(OH)(H)2	H(OC)	O(CC[4]HH)(H)	C(C[4]C[4,5]C[4]H)(OH)(H)2	H(OC)	97.4162	0.000	1	97.4162	0.000	1	109.2957	14.007	27	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[4]-4:O-2:H-1:H-1:	O-2:	O(CC[4]HH)(H)	C(C[4]C[4,5]C[4]O)(OH)(H)2	H(OC)	O(CC[4]HH)(H)	C(C[4]C[4,5]C[4]O)(OH)(H)2	H(OC)	105.5630	0.000	1	105.5630	0.000	1	109.2957	14.007	27	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[4]-4:O-2:H-1:H-1:	O-2:	O(CC[4]HH)(H)	C(C[4]C[4,6,6]C[4]H)(OH)(H)2	H(OC)	O(CC[4]HH)(H)	C(C[4]C[4,6,6]C[4]H)(OH)(H)2	H(OC)	109.4710	0.000	1	109.4710	0.000	1	109.2957	14.007	27	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[4]-4:O-2:H-1:H-1:	O-2:	O(CC[4]HH)(H)	C(C[4]C[4,6]C[4]H)(OH)(H)2	H(OC)	O(CC[4]HH)(H)	C(C[4]C[4,6]C[4]H)(OH)(H)2	H(OC)	109.4780	0.000	1	109.4780	0.000	1	109.2957	14.007	27	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[4]-4:O-2:H-1:H-1:	O-2:	O(CC[4]HH)(H)	C(C[4]C[4,6]N[4]H)(OH)(H)2	H(OC)	O(CC[4]HH)(H)	C(C[4]C[4,6]N[4]H)(OH)(H)2	H(OC)	109.4410	0.000	1	109.4410	0.000	1	109.2957	14.007	27	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[4]-4:O-2:H-1:H-1:	O-2:	O(CC[4]HH)(H)	C(C[4]C[4]2C)(OH)(H)2	H(OC)	O(CC[4]HH)(H)	C(C[4]C[4]2C)(OH)(H)2	H(OC)	109.4670	0.016	3	109.4670	0.000	3	109.2957	14.007	27	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[4]-4:O-2:H-1:H-1:	O-2:	O(CC[4]HH)(H)	C(C[4]C[4]2C[6])(OH)(H)2	H(OC)	O(CC[4]HH)(H)	C(C[4]C[4]2C[6])(OH)(H)2	H(OC)	108.0970	8.665	2	108.0970	75.080	2	109.2957	14.007	27	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[4]-4:O-2:H-1:H-1:	O-2:	O(CC[4]HH)(H)	C(C[4]C[4]2H)(OH)(H)2	H(OC)	O(CC[4]HH)(H)	C(C[4]C[4]2H)(OH)(H)2	H(OC)	109.4728	0.032	8	109.4728	0.001	8	109.2957	14.007	27	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[4]-4:O-2:H-1:H-1:	O-2:	O(CC[4]HH)(H)	C(C[4]C[4]N[4]C)(OH)(H)2	H(OC)	O(CC[4]HH)(H)	C(C[4]C[4]N[4]C)(OH)(H)2	H(OC)	106.9600	0.000	1	106.9600	0.000	1	109.2957	14.007	27	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[4]-4:O-2:H-1:H-1:	O-2:	O(CC[4]HH)(H)	C(C[4]C[4]N[4]H)(OH)(H)2	H(OC)	O(CC[4]HH)(H)	C(C[4]C[4]N[4]H)(OH)(H)2	H(OC)	109.0473	0.693	3	109.0473	0.481	3	109.2957	14.007	27	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[4]-4:O-2:H-1:H-1:	O-2:	O(CC[4]HH)(H)	C(C[4]C[4]O[4]H)(OH)(H)2	H(OC)	O(CC[4]HH)(H)	C(C[4]C[4]O[4]H)(OH)(H)2	H(OC)	114.5040	0.000	1	114.5040	0.000	1	109.2957	14.007	27	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[4]-4:O-2:H-1:H-1:	O-2:	O(CC[4]HH)(H)	C(C[4]C[6a]C[4]O[4])(OH)(H)2	H(OC)	O(CC[4]HH)(H)	C(C[4]C[6a]C[4]O[4])(OH)(H)2	H(OC)	116.2430	0.387	2	116.2430	0.150	2	109.2957	14.007	27	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[4x6]-4:O-2:H-1:H-1:	O-2:	O(CC[4x6]HH)(H)	C(C[4x6]C[4x6]2C[6,6])(OH)(H)2	H(OC)	O(CC[4x6]HH)(H)	C(C[4x6]C[4x6]2C[6,6])(OH)(H)2	H(OC)	108.1915	1.678	2	108.1915	2.816	2	108.1915	2.816	2	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,5,6]HH)(H)	C(C[5,5,6]C[5,5,6]2C[5])(OH)(H)2	H(OC)	O(CC[5,5,6]HH)(H)	C(C[5,5,6]C[5,5,6]2C[5])(OH)(H)2	H(OC)	109.4450	0.000	1	109.4450	0.000	1	109.1627	12.539	20	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,5,6]HH)(H)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OH)(H)2	H(OC)	O(CC[5,5,6]HH)(H)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OH)(H)2	H(OC)	110.2889	3.544	8	110.2889	12.562	8	109.1627	12.539	20	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,5,6]HH)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OH)(H)2	H(OC)	O(CC[5,5,6]HH)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OH)(H)2	H(OC)	110.0406	0.818	7	110.0406	0.670	7	109.1627	12.539	20	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,5,6]HH)(H)	C(C[5,5,6]C[5,5a,6]C[5,5]O[5,6])(OH)(H)2	H(OC)	O(CC[5,5,6]HH)(H)	C(C[5,5,6]C[5,5a,6]C[5,5]O[5,6])(OH)(H)2	H(OC)	109.5000	0.011	2	109.5000	0.000	2	109.1627	12.539	20	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,5,6]HH)(H)	C(C[5,5,6]C[5,6]2N[5,5])(OH)(H)2	H(OC)	O(CC[5,5,6]HH)(H)	C(C[5,5,6]C[5,6]2N[5,5])(OH)(H)2	H(OC)	101.1065	0.797	2	101.1065	0.635	2	109.1627	12.539	20	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,5]-4:O-2:H-1:H-1:	O-2:	O(CC[5,5]HH)(H)	C(C[5,5]C[3,5,5]C[5,6a]2)(OH)(H)2	H(OC)	O(CC[5,5]HH)(H)	C(C[5,5]C[3,5,5]C[5,6a]2)(OH)(H)2	H(OC)	102.9390	0.000	1	102.9390	0.000	1	108.4394	4.756	26	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,5]-4:O-2:H-1:H-1:	O-2:	O(CC[5,5]HH)(H)	C(C[5,5]C[5,5,6]2C)(OH)(H)2	H(OC)	O(CC[5,5]HH)(H)	C(C[5,5]C[5,5,6]2C)(OH)(H)2	H(OC)	109.4585	0.023	6	109.4585	0.001	6	108.4394	4.756	26	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,5]-4:O-2:H-1:H-1:	O-2:	O(CC[5,5]HH)(H)	C(C[5,5]C[5,5,6]C[5]O[5])(OH)(H)2	H(OC)	O(CC[5,5]HH)(H)	C(C[5,5]C[5,5,6]C[5]O[5])(OH)(H)2	H(OC)	109.5140	0.000	1	109.5140	0.000	1	108.4394	4.756	26	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,5]-4:O-2:H-1:H-1:	O-2:	O(CC[5,5]HH)(H)	C(C[5,5]C[5,5]2C[5])(OH)(H)2	H(OC)	O(CC[5,5]HH)(H)	C(C[5,5]C[5,5]2C[5])(OH)(H)2	H(OC)	109.4505	0.025	2	109.4505	0.001	2	108.4394	4.756	26	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,5]-4:O-2:H-1:H-1:	O-2:	O(CC[5,5]HH)(H)	C(C[5,5]C[5,5]C[5]2)(OH)(H)2	H(OC)	O(CC[5,5]HH)(H)	C(C[5,5]C[5,5]C[5]2)(OH)(H)2	H(OC)	108.6977	1.014	3	108.6977	1.029	3	108.4394	4.756	26	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,5]-4:O-2:H-1:H-1:	O-2:	O(CC[5,5]HH)(H)	C(C[5,5]C[5,5]C[5]N[5])(OH)(H)2	H(OC)	O(CC[5,5]HH)(H)	C(C[5,5]C[5,5]C[5]N[5])(OH)(H)2	H(OC)	109.4680	0.000	1	109.4680	0.000	1	108.4394	4.756	26	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,5]-4:O-2:H-1:H-1:	O-2:	O(CC[5,5]HH)(H)	C(C[5,5]C[5,5]C[5]O[5])(OH)(H)2	H(OC)	O(CC[5,5]HH)(H)	C(C[5,5]C[5,5]C[5]O[5])(OH)(H)2	H(OC)	107.3315	3.204	6	107.3315	10.268	6	108.4394	4.756	26	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,5]-4:O-2:H-1:H-1:	O-2:	O(CC[5,5]HH)(H)	C(C[5,5]C[5,5]N[5,6]C[5])(OH)(H)2	H(OC)	O(CC[5,5]HH)(H)	C(C[5,5]C[5,5]N[5,6]C[5])(OH)(H)2	H(OC)	109.4740	0.000	1	109.4740	0.000	1	108.4394	4.756	26	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,5]-4:O-2:H-1:H-1:	O-2:	O(CC[5,5]HH)(H)	C(C[5,5]C[5,5]O[5]2)(OH)(H)2	H(OC)	O(CC[5,5]HH)(H)	C(C[5,5]C[5,5]O[5]2)(OH)(H)2	H(OC)	109.4245	0.001	2	109.4245	0.000	2	108.4394	4.756	26	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,5]-4:O-2:H-1:H-1:	O-2:	O(CC[5,5]HH)(H)	C(C[5,5]N[3x5]C[5]2)(OH)(H)2	H(OC)	O(CC[5,5]HH)(H)	C(C[5,5]N[3x5]C[5]2)(OH)(H)2	H(OC)	106.6585	2.230	2	106.6585	4.971	2	108.4394	4.756	26	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,5]-4:O-2:H-1:H-1:	O-2:	O(CC[5,5]HH)(H)	C(C[5,5]N[5,5,6]C[5]2)(OH)(H)2	H(OC)	O(CC[5,5]HH)(H)	C(C[5,5]N[5,5,6]C[5]2)(OH)(H)2	H(OC)	110.1300	0.000	1	110.1300	0.000	1	108.4394	4.756	26	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,6]HH)(H)	C(C[5,6]C[3,6]C[5,6]C[5])(OH)(H)2	H(OC)	O(CC[5,6]HH)(H)	C(C[5,6]C[3,6]C[5,6]C[5])(OH)(H)2	H(OC)	109.5020	0.000	1	109.5020	0.000	1	109.0515	4.058	86	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,6]HH)(H)	C(C[5,6]C[3x5,6]C[5,6,6]C)(OH)(H)2	H(OC)	O(CC[5,6]HH)(H)	C(C[5,6]C[3x5,6]C[5,6,6]C)(OH)(H)2	H(OC)	108.4545	4.069	2	108.4545	16.560	2	109.0515	4.058	86	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,6]HH)(H)	C(C[5,6]C[5,5,6,6]C[5]C[6])(OH)(H)2	H(OC)	O(CC[5,6]HH)(H)	C(C[5,6]C[5,5,6,6]C[5]C[6])(OH)(H)2	H(OC)	105.6960	0.000	1	105.6960	0.000	1	109.0515	4.058	86	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,6]HH)(H)	C(C[5,6]C[5,5,6]2C)(OH)(H)2	H(OC)	O(CC[5,6]HH)(H)	C(C[5,6]C[5,5,6]2C)(OH)(H)2	H(OC)	109.4610	0.000	1	109.4610	0.000	1	109.0515	4.058	86	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]Br)(OH)(H)2	H(OC)	O(CC[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]Br)(OH)(H)2	H(OC)	109.5090	0.044	3	109.5090	0.002	3	109.0515	4.058	86	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]C[6a])(OH)(H)2	H(OC)	O(CC[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]C[6a])(OH)(H)2	H(OC)	109.4695	0.033	2	109.4695	0.001	2	109.0515	4.058	86	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	H(OC)	O(CC[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	H(OC)	107.0575	2.722	6	107.0575	7.411	6	109.0515	4.058	86	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(OH)(H)2	H(OC)	O(CC[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(OH)(H)2	H(OC)	109.4970	0.041	2	109.4970	0.002	2	109.0515	4.058	86	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,6]HH)(H)	C(C[5,6]C[5,5,6]P[5,5,6]H)(OH)(H)2	H(OC)	O(CC[5,6]HH)(H)	C(C[5,6]C[5,5,6]P[5,5,6]H)(OH)(H)2	H(OC)	110.1710	2.866	3	110.1710	8.213	3	109.0515	4.058	86	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,6]HH)(H)	C(C[5,6]C[5,6,6]C[5,6]H)(OH)(H)2	H(OC)	O(CC[5,6]HH)(H)	C(C[5,6]C[5,6,6]C[5,6]H)(OH)(H)2	H(OC)	106.7717	3.866	3	106.7717	14.945	3	109.0515	4.058	86	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,6]HH)(H)	C(C[5,6]C[5,6,6]C[5]O[6])(OH)(H)2	H(OC)	O(CC[5,6]HH)(H)	C(C[5,6]C[5,6,6]C[5]O[6])(OH)(H)2	H(OC)	109.4560	0.000	1	109.4560	0.000	1	109.0515	4.058	86	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,6]HH)(H)	C(C[5,6]C[5,6,6]C[6]O[5])(OH)(H)2	H(OC)	O(CC[5,6]HH)(H)	C(C[5,6]C[5,6,6]C[6]O[5])(OH)(H)2	H(OC)	107.4110	0.000	1	107.4110	0.000	1	109.0515	4.058	86	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,6]HH)(H)	C(C[5,6]C[5,6]2C[6])(OH)(H)2	H(OC)	O(CC[5,6]HH)(H)	C(C[5,6]C[5,6]2C[6])(OH)(H)2	H(OC)	109.5150	0.034	2	109.5150	0.001	2	109.0515	4.058	86	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,6]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(OH)(H)2	H(OC)	O(CC[5,6]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(OH)(H)2	H(OC)	109.3925	0.849	8	109.3925	0.721	8	109.0515	4.058	86	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,6]HH)(H)	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	H(OC)	O(CC[5,6]HH)(H)	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	H(OC)	109.3402	1.961	38	109.3402	3.846	38	109.0515	4.058	86	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,6]HH)(H)	C(C[5,6]C[5,6]N[5,6]C[6])(OH)(H)2	H(OC)	O(CC[5,6]HH)(H)	C(C[5,6]C[5,6]N[5,6]C[6])(OH)(H)2	H(OC)	109.4850	0.057	2	109.4850	0.003	2	109.0515	4.058	86	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,6]HH)(H)	C(C[5,6]C[5,6]O[5]O[6])(OH)(H)2	H(OC)	O(CC[5,6]HH)(H)	C(C[5,6]C[5,6]O[5]O[6])(OH)(H)2	H(OC)	109.3960	0.000	1	109.3960	0.000	1	109.0515	4.058	86	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,6]HH)(H)	C(C[5,6]C[5,6a]C[5,6]O[6])(OH)(H)2	H(OC)	O(CC[5,6]HH)(H)	C(C[5,6]C[5,6a]C[5,6]O[6])(OH)(H)2	H(OC)	109.4640	0.030	3	109.4640	0.001	3	109.0515	4.058	86	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,6]HH)(H)	C(C[5,6]C[5a,6]N[5,6]C[5])(OH)(H)2	H(OC)	O(CC[5,6]HH)(H)	C(C[5,6]C[5a,6]N[5,6]C[5])(OH)(H)2	H(OC)	109.4420	0.000	1	109.4420	0.000	1	109.0515	4.058	86	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,6]HH)(H)	C(C[5,6]N[5,6]C[5]C[6])(OH)(H)2	H(OC)	O(CC[5,6]HH)(H)	C(C[5,6]N[5,6]C[5]C[6])(OH)(H)2	H(OC)	110.2390	0.000	1	110.2390	0.000	1	109.0515	4.058	86	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,6]HH)(H)	C(C[5,6]N[5,6]C[6]N[5])(OH)(H)2	H(OC)	O(CC[5,6]HH)(H)	C(C[5,6]N[5,6]C[6]N[5])(OH)(H)2	H(OC)	112.7170	0.000	1	112.7170	0.000	1	109.0515	4.058	86	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,6]HH)(H)	C(C[5,6]O[5,6]C[6]O[5])(OH)(H)2	H(OC)	O(CC[5,6]HH)(H)	C(C[5,6]O[5,6]C[6]O[5])(OH)(H)2	H(OC)	105.0120	0.000	1	105.0120	0.000	1	109.0515	4.058	86	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	O-2:	O(CC[5,6]HH)(H)	C(C[5,6]P[5,5,6]C[5,6]H)(OH)(H)2	H(OC)	O(CC[5,6]HH)(H)	C(C[5,6]P[5,5,6]C[5,6]H)(OH)(H)2	H(OC)	108.5495	0.730	2	108.5495	0.534	2	109.0515	4.058	86	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[3,5,5]N[5]H)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[3,5,5]N[5]H)(OH)(H)2	H(OC)	109.4550	0.000	1	109.4550	0.000	1	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[3,5,6]C[5]C)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[3,5,6]C[5]C)(OH)(H)2	H(OC)	109.4280	0.000	1	109.4280	0.000	1	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[3,5]C[5,5]H)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[3,5]C[5,5]H)(OH)(H)2	H(OC)	109.4515	0.018	2	109.4515	0.000	2	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[3,5]C[5]H)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[3,5]C[5]H)(OH)(H)2	H(OC)	111.9750	0.000	1	111.9750	0.000	1	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[3,5]O[5]H)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[3,5]O[5]H)(OH)(H)2	H(OC)	107.0180	0.000	1	107.0180	0.000	1	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[4,5]O[5]H)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[4,5]O[5]H)(OH)(H)2	H(OC)	106.7243	3.390	3	106.7243	11.494	3	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[4]C[5]N[5])(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[4]C[5]N[5])(OH)(H)2	H(OC)	109.4875	0.111	2	109.4875	0.012	2	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5,5,6]O[5]H)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5,5,6]O[5]H)(OH)(H)2	H(OC)	109.4850	0.066	3	109.4850	0.004	3	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5,5]C[5,6]C)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5,5]C[5,6]C)(OH)(H)2	H(OC)	97.3267	0.000	1	97.3267	0.000	1	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5,5]C[5]H)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5,5]C[5]H)(OH)(H)2	H(OC)	106.7713	1.700	3	106.7713	2.891	3	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5,5]C[5]N)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5,5]C[5]N)(OH)(H)2	H(OC)	109.4700	0.023	3	109.4700	0.001	3	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5,5]N[5]H)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5,5]N[5]H)(OH)(H)2	H(OC)	109.4613	0.037	3	109.4613	0.001	3	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5,5]O[5]H)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5,5]O[5]H)(OH)(H)2	H(OC)	109.0572	4.060	17	109.0572	16.485	17	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5,6]C[5]C)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5,6]C[5]C)(OH)(H)2	H(OC)	107.3426	1.396	5	107.3426	1.949	5	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5,6]C[5]H)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5,6]C[5]H)(OH)(H)2	H(OC)	109.0375	2.052	14	109.0375	4.212	14	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5,6]C[5]O)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5,6]C[5]O)(OH)(H)2	H(OC)	108.0750	1.974	7	108.0750	3.896	7	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5,6]N[5]H)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5,6]N[5]H)(OH)(H)2	H(OC)	92.4939	0.000	1	92.4939	0.000	1	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5,6]O[5]C)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5,6]O[5]C)(OH)(H)2	H(OC)	109.4740	0.000	1	109.4740	0.000	1	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5,6]O[5]H)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5,6]O[5]H)(OH)(H)2	H(OC)	109.5660	0.117	3	109.5660	0.014	3	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5,6a]C[5]C)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5,6a]C[5]C)(OH)(H)2	H(OC)	108.4368	2.308	5	108.4368	5.325	5	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5,6a]C[5]O)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5,6a]C[5]O)(OH)(H)2	H(OC)	109.0824	1.944	5	109.0824	3.780	5	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5,6a]C[6a]C[5])(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5,6a]C[6a]C[5])(OH)(H)2	H(OC)	109.4726	0.004	5	109.4726	0.000	5	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5,6a]C[6a]O[5])(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5,6a]C[6a]O[5])(OH)(H)2	H(OC)	107.5590	0.000	1	107.5590	0.000	1	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5]2C)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5]2C)(OH)(H)2	H(OC)	109.9658	3.742	26	109.9658	14.005	26	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5]2Fe)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5]2Fe)(OH)(H)2	H(OC)	108.9334	4.511	8	108.9334	20.352	8	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5]2H)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5]2H)(OH)(H)2	H(OC)	109.0849	2.836	47	109.0849	8.045	47	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5]2N)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5]2N)(OH)(H)2	H(OC)	110.4547	1.733	3	110.4547	3.004	3	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5]2O)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5]2O)(OH)(H)2	H(OC)	108.6463	2.249	4	108.6463	5.058	4	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5]2O[5])(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5]2O[5])(OH)(H)2	H(OC)	109.4830	0.000	1	109.4830	0.000	1	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5]2Ru)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5]2Ru)(OH)(H)2	H(OC)	104.3774	5.936	4	104.3774	35.233	4	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5]C[6]O[5])(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5]C[6]O[5])(OH)(H)2	H(OC)	109.4600	0.000	1	109.4600	0.000	1	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5]N[5]C)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5]N[5]C)(OH)(H)2	H(OC)	109.4496	1.194	16	109.4496	1.425	16	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5]N[5]H)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5]N[5]H)(OH)(H)2	H(OC)	109.4287	1.849	48	109.4287	3.420	48	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5]O[5]C)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5]O[5]C)(OH)(H)2	H(OC)	108.9258	2.052	26	108.9258	4.211	26	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5]O[5]F)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5]O[5]F)(OH)(H)2	H(OC)	106.8747	4.755	3	106.8747	22.611	3	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	H(OC)	109.0036	3.456	315	109.0036	11.942	315	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5]O[5]N)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5]O[5]N)(OH)(H)2	H(OC)	109.4840	0.000	1	109.4840	0.000	1	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5]O[5]O)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5]O[5]O)(OH)(H)2	H(OC)	110.2348	3.508	14	110.2348	12.309	14	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5]P[5]H)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5]P[5]H)(OH)(H)2	H(OC)	111.4330	0.000	1	111.4330	0.000	1	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[5]S[5]H)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[5]S[5]H)(OH)(H)2	H(OC)	108.8088	0.962	4	108.8088	0.925	4	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[6a]C[5]N[5])(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[6a]C[5]N[5])(OH)(H)2	H(OC)	109.7330	0.000	1	109.7330	0.000	1	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]C[6a]O[5]2)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]C[6a]O[5]2)(OH)(H)2	H(OC)	109.5090	0.000	1	109.5090	0.000	1	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]N[4,5]C[5]H)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]N[4,5]C[5]H)(OH)(H)2	H(OC)	101.5510	0.000	1	101.5510	0.000	1	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]N[5,5]C[5]H)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]N[5,5]C[5]H)(OH)(H)2	H(OC)	107.7380	1.333	5	107.7380	1.776	5	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]N[5,6]C[5]C)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]N[5,6]C[5]C)(OH)(H)2	H(OC)	109.4810	0.000	1	109.4810	0.000	1	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]N[5,6]C[5]H)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]N[5,6]C[5]H)(OH)(H)2	H(OC)	107.1072	3.499	4	107.1072	12.245	4	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]N[5,6a]C[5,5]H)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]N[5,6a]C[5,5]H)(OH)(H)2	H(OC)	104.6880	0.000	1	104.6880	0.000	1	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]N[6a]C[5]S[5])(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]N[6a]C[5]S[5])(OH)(H)2	H(OC)	104.8930	0.000	1	104.8930	0.000	1	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]O[5]S[5]H)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]O[5]S[5]H)(OH)(H)2	H(OC)	108.7595	2.778	37	108.7595	7.717	37	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]S[5]2C)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]S[5]2C)(OH)(H)2	H(OC)	109.4817	0.020	3	109.4817	0.000	3	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:O-2:H-1:H-1:	O-2:	O(CC[5]HH)(H)	C(C[5]Se[5]C[5]H)(OH)(H)2	H(OC)	O(CC[5]HH)(H)	C(C[5]Se[5]C[5]H)(OH)(H)2	H(OC)	108.5750	1.964	5	108.5750	3.859	5	108.9555	10.097	670	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6,6]-4:O-2:H-1:H-1:	O-2:	O(CC[6,6]HH)(H)	C(C[6,6]C[3,6,6]C[3,6]C[6,6])(OH)(H)2	H(OC)	O(CC[6,6]HH)(H)	C(C[6,6]C[3,6,6]C[3,6]C[6,6])(OH)(H)2	H(OC)	109.4620	0.000	1	109.4620	0.000	1	108.8393	14.537	39	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6,6]-4:O-2:H-1:H-1:	O-2:	O(CC[6,6]HH)(H)	C(C[6,6]C[3,6]C[6,6]C[6])(OH)(H)2	H(OC)	O(CC[6,6]HH)(H)	C(C[6,6]C[3,6]C[6,6]C[6])(OH)(H)2	H(OC)	109.4390	0.000	1	109.4390	0.000	1	108.8393	14.537	39	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6,6]-4:O-2:H-1:H-1:	O-2:	O(CC[6,6]HH)(H)	C(C[6,6]C[3x6]2H)(OH)(H)2	H(OC)	O(CC[6,6]HH)(H)	C(C[6,6]C[3x6]2H)(OH)(H)2	H(OC)	109.4915	0.015	2	109.4915	0.000	2	108.8393	14.537	39	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6,6]-4:O-2:H-1:H-1:	O-2:	O(CC[6,6]HH)(H)	C(C[6,6]C[3x6]C[6,6]C[5a])(OH)(H)2	H(OC)	O(CC[6,6]HH)(H)	C(C[6,6]C[3x6]C[6,6]C[5a])(OH)(H)2	H(OC)	107.0840	7.623	2	107.0840	58.104	2	108.8393	14.537	39	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6,6]-4:O-2:H-1:H-1:	O-2:	O(CC[6,6]HH)(H)	C(C[6,6]C[3x6]C[6,6]H)(OH)(H)2	H(OC)	O(CC[6,6]HH)(H)	C(C[6,6]C[3x6]C[6,6]H)(OH)(H)2	H(OC)	110.1195	2.483	15	110.1195	6.164	15	108.8393	14.537	39	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6,6]-4:O-2:H-1:H-1:	O-2:	O(CC[6,6]HH)(H)	C(C[6,6]C[4x6]C[6,6]H)(OH)(H)2	H(OC)	O(CC[6,6]HH)(H)	C(C[6,6]C[4x6]C[6,6]H)(OH)(H)2	H(OC)	109.4622	0.079	4	109.4622	0.006	4	108.8393	14.537	39	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6,6]-4:O-2:H-1:H-1:	O-2:	O(CC[6,6]HH)(H)	C(C[6,6]C[5,6,6]C[3x6]H)(OH)(H)2	H(OC)	O(CC[6,6]HH)(H)	C(C[6,6]C[5,6,6]C[3x6]H)(OH)(H)2	H(OC)	109.4440	0.000	1	109.4440	0.000	1	108.8393	14.537	39	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6,6]-4:O-2:H-1:H-1:	O-2:	O(CC[6,6]HH)(H)	C(C[6,6]C[5,6,6]C[6]2)(OH)(H)2	H(OC)	O(CC[6,6]HH)(H)	C(C[6,6]C[5,6,6]C[6]2)(OH)(H)2	H(OC)	109.4515	0.004	2	109.4515	0.000	2	108.8393	14.537	39	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6,6]-4:O-2:H-1:H-1:	O-2:	O(CC[6,6]HH)(H)	C(C[6,6]C[5,6]C[6,6]C[6])(OH)(H)2	H(OC)	O(CC[6,6]HH)(H)	C(C[6,6]C[5,6]C[6,6]C[6])(OH)(H)2	H(OC)	93.1663	0.000	1	93.1663	0.000	1	108.8393	14.537	39	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6,6]-4:O-2:H-1:H-1:	O-2:	O(CC[6,6]HH)(H)	C(C[6,6]C[6,6]2C[6])(OH)(H)2	H(OC)	O(CC[6,6]HH)(H)	C(C[6,6]C[6,6]2C[6])(OH)(H)2	H(OC)	107.0076	4.172	5	107.0076	17.402	5	108.8393	14.537	39	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6,6]-4:O-2:H-1:H-1:	O-2:	O(CC[6,6]HH)(H)	C(C[6,6]C[6,6]C[6]2)(OH)(H)2	H(OC)	O(CC[6,6]HH)(H)	C(C[6,6]C[6,6]C[6]2)(OH)(H)2	H(OC)	108.9095	3.507	4	108.9095	12.301	4	108.8393	14.537	39	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6,6]-4:O-2:H-1:H-1:	O-2:	O(CC[6,6]HH)(H)	C(C[6,6]N[6,6]C[6]2)(OH)(H)2	H(OC)	O(CC[6,6]HH)(H)	C(C[6,6]N[6,6]C[6]2)(OH)(H)2	H(OC)	110.8500	0.000	1	110.8500	0.000	1	108.8393	14.537	39	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[3,6]C[5,6]H)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[3,6]C[5,6]H)(OH)(H)2	H(OC)	105.9650	1.061	2	105.9650	1.125	2	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[3x6]C[6]2)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[3x6]C[6]2)(OH)(H)2	H(OC)	106.2930	0.000	1	106.2930	0.000	1	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[4,6]C[6]H)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[4,6]C[6]H)(OH)(H)2	H(OC)	109.4530	0.000	1	109.4530	0.000	1	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[5,6,6]C[6]H)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[5,6,6]C[6]H)(OH)(H)2	H(OC)	107.3383	1.517	4	107.3383	2.301	4	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[5,6]2C)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[5,6]2C)(OH)(H)2	H(OC)	109.4240	0.000	1	109.4240	0.000	1	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[5,6]C[6,6]H)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[5,6]C[6,6]H)(OH)(H)2	H(OC)	108.5920	0.000	1	108.5920	0.000	1	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[5,6]C[6,6]O)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[5,6]C[6,6]O)(OH)(H)2	H(OC)	109.4380	0.000	1	109.4380	0.000	1	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[5,6]C[6]C)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[5,6]C[6]C)(OH)(H)2	H(OC)	105.4110	0.000	1	105.4110	0.000	1	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[5,6]C[6]H)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[5,6]C[6]H)(OH)(H)2	H(OC)	109.0851	1.170	10	109.0851	1.369	10	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[5,6]C[6]O)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[5,6]C[6]O)(OH)(H)2	H(OC)	109.4450	0.035	2	109.4450	0.001	2	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[5,6]N[6]H)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[5,6]N[6]H)(OH)(H)2	H(OC)	107.3363	1.719	7	107.3363	2.954	7	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[5,6]O[6]C)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[5,6]O[6]C)(OH)(H)2	H(OC)	104.7160	0.000	1	104.7160	0.000	1	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[5,6]O[6]H)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[5,6]O[6]H)(OH)(H)2	H(OC)	108.6758	3.548	16	108.6758	12.592	16	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[5a,6]C[6,6]C)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[5a,6]C[6,6]C)(OH)(H)2	H(OC)	106.3150	0.000	1	106.3150	0.000	1	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[5a,6]C[6,6]H)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[5a,6]C[6,6]H)(OH)(H)2	H(OC)	109.4633	0.069	4	109.4633	0.005	4	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OH)(H)2	H(OC)	109.1483	2.445	39	109.1483	5.978	39	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[6,6]C[6]H)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[6,6]C[6]H)(OH)(H)2	H(OC)	108.5977	1.869	9	108.5977	3.493	9	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[6,6]C[6]O)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[6,6]C[6]O)(OH)(H)2	H(OC)	109.4760	0.000	1	109.4760	0.000	1	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[6,6]N[6,6]H)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[6,6]N[6,6]H)(OH)(H)2	H(OC)	109.4220	0.033	2	109.4220	0.001	2	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[6,6]O[6]H)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[6,6]O[6]H)(OH)(H)2	H(OC)	107.7095	2.500	2	107.7095	6.248	2	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[6,6a]C[5,6]C)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[6,6a]C[5,6]C)(OH)(H)2	H(OC)	104.9740	0.000	1	104.9740	0.000	1	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[6,6a]C[5,6]H)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[6,6a]C[5,6]H)(OH)(H)2	H(OC)	110.1377	2.901	3	110.1377	8.417	3	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[6,6a]N[6]H)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[6,6a]N[6]H)(OH)(H)2	H(OC)	109.1248	1.407	5	109.1248	1.980	5	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[6]2C)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[6]2C)(OH)(H)2	H(OC)	109.3311	7.441	27	109.3311	55.364	27	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[6]2Cl)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[6]2Cl)(OH)(H)2	H(OC)	109.4710	0.034	2	109.4710	0.001	2	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[6]2Cr)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[6]2Cr)(OH)(H)2	H(OC)	109.2873	4.723	8	109.2873	22.306	8	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[6]2H)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[6]2H)(OH)(H)2	H(OC)	109.3720	3.074	54	109.3720	9.449	54	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[6]2O)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[6]2O)(OH)(H)2	H(OC)	110.2045	1.417	4	110.2045	2.009	4	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[6]N[6]H)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[6]N[6]H)(OH)(H)2	H(OC)	108.3521	2.401	31	108.3521	5.766	31	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[6]O[6]C)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[6]O[6]C)(OH)(H)2	H(OC)	109.5428	0.658	9	109.5428	0.433	9	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[6]O[6]H)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[6]O[6]H)(OH)(H)2	H(OC)	109.4236	2.343	299	109.4236	5.490	299	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[6]O[6]O)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[6]O[6]O)(OH)(H)2	H(OC)	108.9181	5.958	13	108.9181	35.492	13	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[6]S[6]H)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[6]S[6]H)(OH)(H)2	H(OC)	109.6290	0.402	6	109.6290	0.162	6	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]C[6a]O[6]2)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]C[6a]O[6]2)(OH)(H)2	H(OC)	109.4593	0.044	3	109.4593	0.002	3	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]N[5,6]C[6]H)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]N[5,6]C[6]H)(OH)(H)2	H(OC)	103.7957	6.449	12	103.7957	41.584	12	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]N[6,6]C[6]H)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]N[6,6]C[6]H)(OH)(H)2	H(OC)	109.1918	0.834	9	109.1918	0.695	9	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[6]-4:O-2:H-1:H-1:	O-2:	O(CC[6]HH)(H)	C(C[6]N[6]2C)(OH)(H)2	H(OC)	O(CC[6]HH)(H)	C(C[6]N[6]2C)(OH)(H)2	H(OC)	104.6470	0.484	2	104.6470	0.234	2	109.0771	9.936	594	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	N[3x6]-4:O-2:H-1:H-1:	O-2:	O(CN[3x6]HH)(H)	C(N[3x6]C[6,6]3)(OH)(H)2	H(OC)	O(CN[3x6]HH)(H)	C(N[3x6]C[6,6]3)(OH)(H)2	H(OC)	109.4850	0.000	1	109.4850	0.000	1	109.4850	0.000	1	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	P-4:O-2:H-1:H-1:	O-2:	O(CHHP)(H)	C(PBCC)(OH)(H)2	H(OC)	O(CHHP)(H)	C(PBCC)(OH)(H)2	H(OC)	110.1840	0.680	2	110.1840	0.463	2	108.5004	9.210	78	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	P-4:O-2:H-1:H-1:	O-2:	O(CHHP)(H)	C(PBCO)(OH)(H)2	H(OC)	O(CHHP)(H)	C(PBCO)(OH)(H)2	H(OC)	109.4485	0.093	2	109.4485	0.009	2	108.5004	9.210	78	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	P-4:O-2:H-1:H-1:	O-2:	O(CHHP)(H)	C(PC3)(OH)(H)2	H(OC)	O(CHHP)(H)	C(PC3)(OH)(H)2	H(OC)	107.0884	2.427	8	107.0884	5.889	8	108.5004	9.210	78	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	P-4:O-2:H-1:H-1:	O-2:	O(CHHP)(H)	C(PCCO)(OH)(H)2	H(OC)	O(CHHP)(H)	C(PCCO)(OH)(H)2	H(OC)	108.1700	2.168	2	108.1700	4.700	2	108.5004	9.210	78	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	P-4:O-2:H-1:H-1:	O-2:	O(CHHP)(H)	C(PCOO)(OH)(H)2	H(OC)	O(CHHP)(H)	C(PCOO)(OH)(H)2	H(OC)	109.4845	0.033	2	109.4845	0.001	2	108.5004	9.210	78	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	P-4:O-2:H-1:H-1:	O-2:	O(CHHP)(H)	C(PC[6]RuC)(OH)(H)2	H(OC)	O(CHHP)(H)	C(PC[6]RuC)(OH)(H)2	H(OC)	108.1705	3.418	8	108.1705	11.682	8	108.5004	9.210	78	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	P-4:O-2:H-1:H-1:	O-2:	O(CHHP)(H)	C(PC[6a]2Cu)(OH)(H)2	H(OC)	O(CHHP)(H)	C(PC[6a]2Cu)(OH)(H)2	H(OC)	109.4370	0.041	2	109.4370	0.002	2	108.5004	9.210	78	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	P-4:O-2:H-1:H-1:	O-2:	O(CHHP)(H)	C(PC[6a]2O)(OH)(H)2	H(OC)	O(CHHP)(H)	C(PC[6a]2O)(OH)(H)2	H(OC)	109.4070	0.000	1	109.4070	0.000	1	108.5004	9.210	78	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	P-4:O-2:H-1:H-1:	O-2:	O(CHHP)(H)	C(PC[6a]2Ru)(OH)(H)2	H(OC)	O(CHHP)(H)	C(PC[6a]2Ru)(OH)(H)2	H(OC)	108.8620	7.996	5	108.8620	63.938	5	108.5004	9.210	78	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	P-4:O-2:H-1:H-1:	O-2:	O(CHHP)(H)	C(PC[6a]FeC)(OH)(H)2	H(OC)	O(CHHP)(H)	C(PC[6a]FeC)(OH)(H)2	H(OC)	109.4690	0.027	3	109.4690	0.001	3	108.5004	9.210	78	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	P-4:O-2:H-1:H-1:	O-2:	O(CHHP)(H)	C(PC[6a]OO)(OH)(H)2	H(OC)	O(CHHP)(H)	C(PC[6a]OO)(OH)(H)2	H(OC)	109.5230	0.000	1	109.5230	0.000	1	108.5004	9.210	78	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	P-4:O-2:H-1:H-1:	O-2:	O(CHHP)(H)	C(PC[6a]ReC)(OH)(H)2	H(OC)	O(CHHP)(H)	C(PC[6a]ReC)(OH)(H)2	H(OC)	110.1803	3.551	3	110.1803	12.608	3	108.5004	9.210	78	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	P-4:O-2:H-1:H-1:	O-2:	O(CHHP)(H)	C(PFeCC)(OH)(H)2	H(OC)	O(CHHP)(H)	C(PFeCC)(OH)(H)2	H(OC)	108.3182	2.040	25	108.3182	4.160	25	108.5004	9.210	78	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	P-4:O-2:H-1:H-1:	O-2:	O(CHHP)(H)	C(PNOO)(OH)(H)2	H(OC)	O(CHHP)(H)	C(PNOO)(OH)(H)2	H(OC)	109.4730	0.033	3	109.4730	0.001	3	108.5004	9.210	78	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	P-4:O-2:H-1:H-1:	O-2:	O(CHHP)(H)	C(PReCC)(OH)(H)2	H(OC)	O(CHHP)(H)	C(PReCC)(OH)(H)2	H(OC)	109.4493	0.013	3	109.4493	0.000	3	108.5004	9.210	78	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	P-4:O-2:H-1:H-1:	O-2:	O(CHHP)(H)	C(PRhCC)(OH)(H)2	H(OC)	O(CHHP)(H)	C(PRhCC)(OH)(H)2	H(OC)	107.5749	4.551	8	107.5749	20.713	8	108.5004	9.210	78	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	P[5]-4:O-2:H-1:H-1:	O-2:	O(CP[5]HH)(H)	C(P[5]C[5]2C)(OH)(H)2	H(OC)	O(CP[5]HH)(H)	C(P[5]C[5]2C)(OH)(H)2	H(OC)	102.5980	0.000	1	102.5980	0.000	1	102.5980	0.000	1	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	P[6,6]-4:O-2:H-1:H-1:	O-2:	O(CP[6,6]HH)(H)	C(P[6,6]C[6,6]2C)(OH)(H)2	H(OC)	O(CP[6,6]HH)(H)	C(P[6,6]C[6,6]2C)(OH)(H)2	H(OC)	104.5990	9.208	2	104.5990	84.788	2	104.5990	84.788	2	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	S-4:O-2:H-1:H-1:	O-2:	O(CHHS)(H)	C(SCOO)(OH)(H)2	H(OC)	O(CHHS)(H)	C(SCOO)(OH)(H)2	H(OC)	109.3540	0.000	1	109.3540	0.000	1	109.3540	0.000	1	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	Si-4:O-2:H-1:H-1:	O-2:	O(CSiHH)(H)	C(SiC3)(OH)(H)2	H(OC)	O(CSiHH)(H)	C(SiC3)(OH)(H)2	H(OC)	106.5813	0.695	3	106.5813	0.483	3	106.5813	0.483	3	109.0835	13.316	4743	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:2:1:	2:	C-4:H-1:	C-4:C-2:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCH)(CC)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCH)(CC)(OH)(H)	H(OC)	108.9895	0.945	4	108.9895	0.892	4	108.8210	6.806	63	109.0417	6.716	92	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:2:1:	2:	C-4:H-1:	C-4:C-2:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCO)(CC)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCO)(CC)(OH)(H)	H(OC)	105.8820	0.000	1	105.8820	0.000	1	108.8210	6.806	63	109.0417	6.716	92	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:2:1:	2:	C-4:H-1:	C-4:C-2:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHH)(CC)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHH)(CC)(OH)(H)	H(OC)	111.1260	5.614	3	111.1260	31.522	3	108.8210	6.806	63	109.0417	6.716	92	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:2:1:	2:	C-4:H-1:	C-4:C-2:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHN)(CC)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHN)(CC)(OH)(H)	H(OC)	109.5360	0.000	2	109.5360	0.000	2	108.8210	6.806	63	109.0417	6.716	92	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:2:1:	2:	C-4:H-1:	C-4:C-2:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHO)(CC)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHO)(CC)(OH)(H)	H(OC)	109.3520	0.000	1	109.3520	0.000	1	108.8210	6.806	63	109.0417	6.716	92	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:2:1:	2:	C-4:H-1:	C-4:C-2:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHO)(CN)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHO)(CN)(OH)(H)	H(OC)	105.5530	0.000	1	105.5530	0.000	1	108.8210	6.806	63	109.0417	6.716	92	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:2:1:	2:	C-4:H-1:	C-4:C-2:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]CO)(CC)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]CO)(CC)(OH)(H)	H(OC)	105.8235	1.723	2	105.8235	2.969	2	108.8210	6.806	63	109.0417	6.716	92	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:2:1:	2:	C-4:H-1:	C-4:C-2:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCl2C)(CC)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCl2C)(CC)(OH)(H)	H(OC)	109.4320	0.000	1	109.4320	0.000	1	108.8210	6.806	63	109.0417	6.716	92	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:2:1:	2:	C-4:H-1:	C-4:C-2:O-2:H-1:	O-2:	O(CCCH)(H)	C(CH3)(CC)(OH)(H)	H(OC)	O(CCCH)(H)	C(CH3)(CC)(OH)(H)	H(OC)	108.8636	2.519	48	108.8636	6.344	48	108.8210	6.806	63	109.0417	6.716	92	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:2:1:	2:	C-4:H-1:	C-4:N-2:O-2:H-1:	O-2:	O(CCHN)(H)	C(CCl3)(NC)(OH)(H)	H(OC)	O(CCHN)(H)	C(CCl3)(NC)(OH)(H)	H(OC)	109.6340	0.000	1	109.6340	0.000	1	109.6340	0.000	1	109.0417	6.716	92	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:2:1:	2:	C-4:H-1:	C-4:O-2:O-2:H-1:	O-2:	O(CCHO)(H)	C(CCCN)(OH)2(H)	H(OC)	O(CCHO)(H)	C(CCCN)(OH)2(H)	H(OC)	109.4360	0.068	4	109.4360	0.005	4	108.8545	1.133	12	109.0417	6.716	92	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:2:1:	2:	C-4:H-1:	C-4:O-2:O-2:H-1:	O-2:	O(CCHO)(H)	C(CCHH)(OC)(OH)(H)	H(OC)	O(CCHO)(H)	C(CCHH)(OC)(OH)(H)	H(OC)	107.2680	0.000	1	107.2680	0.000	1	108.8545	1.133	12	109.0417	6.716	92	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:2:1:	2:	C-4:H-1:	C-4:O-2:O-2:H-1:	O-2:	O(CCHO)(H)	C(CCl3)(OH)2(H)	H(OC)	O(CCHO)(H)	C(CCl3)(OH)2(H)	H(OC)	109.1448	0.645	5	109.1448	0.415	5	108.8545	1.133	12	109.0417	6.716	92	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:2:1:	2:	C-4:H-1:	C-4:O-2:O-2:H-1:	O-2:	O(CCHO)(H)	C(CFFP)(OH)2(H)	H(OC)	O(CCHO)(H)	C(CFFP)(OH)2(H)	H(OC)	107.7590	2.024	2	107.7590	4.096	2	108.8545	1.133	12	109.0417	6.716	92	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:2:1:	2:	C-4:H-1:	C[3,6]-4:C-2:O-2:H-1:	O-2:	O(CC[3,6]CH)(H)	C(C[3,6]C[3,6]C[6]O[3])(CC)(OH)(H)	H(OC)	O(CC[3,6]CH)(H)	C(C[3,6]C[3,6]C[6]O[3])(CC)(OH)(H)	H(OC)	109.4300	0.000	1	109.4300	0.000	1	109.4300	0.000	1	109.0417	6.716	92	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:2:1:	2:	C-4:H-1:	C[3]-4:C-2:O-2:H-1:	O-2:	O(CC[3]CH)(H)	C(C[3]C[3]2C)(CN)(OH)(H)	H(OC)	O(CC[3]CH)(H)	C(C[3]C[3]2C)(CN)(OH)(H)	H(OC)	109.5260	0.000	1	109.5260	0.000	1	108.2795	10.726	4	109.0417	6.716	92	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:2:1:	2:	C-4:H-1:	C[3]-4:C-2:O-2:H-1:	O-2:	O(CC[3]CH)(H)	C(C[3]C[3]N[3]C)(CC)(OH)(H)	H(OC)	O(CC[3]CH)(H)	C(C[3]C[3]N[3]C)(CC)(OH)(H)	H(OC)	106.8155	4.849	2	106.8155	23.509	2	108.2795	10.726	4	109.0417	6.716	92	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:2:1:	2:	C-4:H-1:	C[3]-4:C-2:O-2:H-1:	O-2:	O(CC[3]CH)(H)	C(C[3]C[3]O[3]H)(CC)(OH)(H)	H(OC)	O(CC[3]CH)(H)	C(C[3]C[3]O[3]H)(CC)(OH)(H)	H(OC)	109.9610	0.000	1	109.9610	0.000	1	108.2795	10.726	4	109.0417	6.716	92	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:2:1:	2:	C-4:H-1:	C[5]-4:C-2:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]N[5]H)(CC)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]N[5]H)(CC)(OH)(H)	H(OC)	109.5275	0.078	2	109.5275	0.006	2	109.5062	0.003	4	109.0417	6.716	92	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:2:1:	2:	C-4:H-1:	C[5]-4:C-2:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CC)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CC)(OH)(H)	H(OC)	109.4850	0.018	2	109.4850	0.000	2	109.5062	0.003	4	109.0417	6.716	92	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:2:1:	2:	C-4:H-1:	C[5]-4:O-2:O-2:H-1:	O-2:	O(CC[5]HO)(H)	C(C[5]C[5]N[5]C)(OH)2(H)	H(OC)	O(CC[5]HO)(H)	C(C[5]C[5]N[5]C)(OH)2(H)	H(OC)	116.5335	4.451	2	116.5335	19.814	2	116.5335	19.814	2	109.0417	6.716	92	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:2:1:	2:	C-4:H-1:	C[6]-4:C-2:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[5,6]C[6]H)(CC)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[5,6]C[6]H)(CC)(OH)(H)	H(OC)	109.8020	1.621	2	109.8020	2.627	2	109.8020	2.627	2	109.0417	6.716	92	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:2:1:	2:	C-4:H-1:	C[6]-4:O-2:O-2:H-1:	O-2:	O(CC[6]HO)(H)	C(C[6]C[5,6,6]O[6]H)(OH)(OO)(H)	H(OC)	O(CC[6]HO)(H)	C(C[6]C[5,6,6]O[6]H)(OH)(OO)(H)	H(OC)	109.4950	0.000	1	109.4950	0.000	1	109.4950	0.000	1	109.0417	6.716	92	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:2:1:	2:	C-4:H-1:	P-4:C-2:O-2:H-1:	O-2:	O(CCHP)(H)	C(PC[6a]C[6]O)(CC)(OH)(H)	H(OC)	O(CCHP)(H)	C(PC[6a]C[6]O)(CC)(OH)(H)	H(OC)	109.4950	0.000	1	109.4950	0.000	1	108.7440	1.128	2	109.0417	6.716	92	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:2:2:1:	2:	C-4:H-1:	P-4:C-2:O-2:H-1:	O-2:	O(CCHP)(H)	C(PO3)(CC)(OH)(H)	H(OC)	O(CCHP)(H)	C(PO3)(CC)(OH)(H)	H(OC)	107.9930	0.000	1	107.9930	0.000	1	108.7440	1.128	2	109.0417	6.716	92	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC3)(CCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC3)(CCH)(OH)(H)	H(OC)	102.7950	1.571	2	102.7950	2.469	2	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC3)(COO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC3)(COO)(OH)(H)	H(OC)	108.4845	3.098	2	108.4845	9.597	2	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCH)(CCC)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCH)(CCC)(OH)(H)	H(OC)	109.0060	0.661	5	109.0060	0.437	5	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCH)(CCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCH)(CCH)(OH)(H)	H(OC)	109.3736	1.674	14	109.3736	2.804	14	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCH)(CCI)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCH)(CCI)(OH)(H)	H(OC)	109.4120	0.000	1	109.4120	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCH)(CCO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCH)(CCO)(OH)(H)	H(OC)	109.4495	0.009	2	109.4495	0.000	2	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCH)(CNO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCH)(CNO)(OH)(H)	H(OC)	107.9731	2.090	8	107.9731	4.369	8	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCH)(COO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCH)(COO)(OH)(H)	H(OC)	110.5353	1.850	3	110.5353	3.424	3	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCO)(CCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCO)(CCH)(OH)(H)	H(OC)	104.3760	0.000	1	104.3760	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCO)(CCO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCO)(CCO)(OH)(H)	H(OC)	109.4660	0.000	1	109.4660	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCO)(COO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCO)(COO)(OH)(H)	H(OC)	109.4450	0.047	2	109.4450	0.002	2	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCFF)(CCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCFF)(CCH)(OH)(H)	H(OC)	111.8252	3.276	5	111.8252	10.732	5	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHH)(CCC)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHH)(CCC)(OH)(H)	H(OC)	109.0999	1.665	15	109.0999	2.773	15	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHH)(CCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHH)(CCH)(OH)(H)	H(OC)	109.4278	2.978	38	109.4278	8.870	38	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHH)(CCO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHH)(CCO)(OH)(H)	H(OC)	108.4621	1.827	8	108.4621	3.336	8	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHH)(CHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHH)(CHO)(OH)(H)	H(OC)	95.8845	0.000	1	95.8845	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHH)(CNO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHH)(CNO)(OH)(H)	H(OC)	108.3547	1.087	4	108.3547	1.181	4	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHH)(COO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHH)(COO)(OH)(H)	H(OC)	108.6602	2.679	37	108.6602	7.179	37	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHN)(CCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHN)(CCH)(OH)(H)	H(OC)	109.4800	0.000	1	109.4800	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHN)(COO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHN)(COO)(OH)(H)	H(OC)	109.2763	0.477	6	109.2763	0.228	6	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHO)(CCC)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHO)(CCC)(OH)(H)	H(OC)	109.4803	0.018	3	109.4803	0.000	3	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHO)(CCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHO)(CCH)(OH)(H)	H(OC)	109.2139	1.409	18	109.2139	1.985	18	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHO)(CCO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHO)(CCO)(OH)(H)	H(OC)	108.9032	1.199	8	108.9032	1.438	8	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHO)(CHN)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHO)(CHN)(OH)(H)	H(OC)	110.9430	0.000	1	110.9430	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHO)(CNO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHO)(CNO)(OH)(H)	H(OC)	107.9330	2.861	27	107.9330	8.187	27	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHO)(COO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHO)(COO)(OH)(H)	H(OC)	109.0136	3.595	454	109.0136	12.923	454	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCOO)(CNO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCOO)(CNO)(OH)(H)	H(OC)	106.3210	0.000	1	106.3210	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[3,6]HH)(CC[6a]O)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[3,6]HH)(CC[6a]O)(OH)(H)	H(OC)	109.4680	0.000	1	109.4680	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[3]HH)(CCC)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[3]HH)(CCC)(OH)(H)	H(OC)	107.5820	2.698	2	107.5820	7.281	2	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[3]HH)(CCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[3]HH)(CCH)(OH)(H)	H(OC)	109.4480	0.000	1	109.4480	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5]HH)(CCC)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5]HH)(CCC)(OH)(H)	H(OC)	109.0062	1.611	11	109.0062	2.596	11	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5]HH)(CC[5]C)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5]HH)(CC[5]C)(OH)(H)	H(OC)	109.4860	0.000	1	109.4860	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5]HH)(COO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5]HH)(COO)(OH)(H)	H(OC)	108.1330	0.000	1	108.1330	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5]HN)(COO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5]HN)(COO)(OH)(H)	H(OC)	106.0266	6.669	5	106.0266	44.478	5	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5]HO)(COO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5]HO)(COO)(OH)(H)	H(OC)	106.7650	4.914	2	106.7650	24.151	2	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5a]HH)(CC[6a]O)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5a]HH)(CC[6a]O)(OH)(H)	H(OC)	103.5750	0.000	1	103.5750	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6]CH)(CNO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6]CH)(CNO)(OH)(H)	H(OC)	109.4970	0.000	1	109.4970	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6]HH)(CCC)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6]HH)(CCC)(OH)(H)	H(OC)	108.1833	2.523	7	108.1833	6.364	7	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6]HH)(CCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6]HH)(CCH)(OH)(H)	H(OC)	110.3835	1.237	2	110.3835	1.530	2	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6]HH)(CCO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6]HH)(CCO)(OH)(H)	H(OC)	109.4140	0.000	1	109.4140	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]2H)(CNO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]2H)(CNO)(OH)(H)	H(OC)	109.4100	0.000	1	109.4100	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]CH)(CCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]CH)(CCH)(OH)(H)	H(OC)	103.9900	0.000	1	103.9900	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]CH)(CC[6a]O)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]CH)(CC[6a]O)(OH)(H)	H(OC)	109.5070	0.000	1	109.5070	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]CH)(CNO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]CH)(CNO)(OH)(H)	H(OC)	109.4675	0.066	2	109.4675	0.004	2	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]CH)(CNS)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]CH)(CNS)(OH)(H)	H(OC)	109.5350	0.000	1	109.5350	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HH)(CCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HH)(CCH)(OH)(H)	H(OC)	110.3655	1.266	2	110.3655	1.604	2	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HH)(CCO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HH)(CCO)(OH)(H)	H(OC)	109.4540	0.000	1	109.4540	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HH)(CNO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HH)(CNO)(OH)(H)	H(OC)	109.9573	1.196	3	109.9573	1.430	3	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HH)(CN[5]O)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HH)(CN[5]O)(OH)(H)	H(OC)	109.4477	0.016	3	109.4477	0.000	3	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HH)(COO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HH)(COO)(OH)(H)	H(OC)	109.9105	1.234	10	109.9105	1.524	10	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HN)(CNO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HN)(CNO)(OH)(H)	H(OC)	107.7467	2.028	3	107.7467	4.111	3	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HN)(COO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HN)(COO)(OH)(H)	H(OC)	109.5728	3.804	10	109.5728	14.469	10	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HO)(CCO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HO)(CCO)(OH)(H)	H(OC)	107.3290	3.035	2	107.3290	9.211	2	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HO)(COO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HO)(COO)(OH)(H)	H(OC)	109.4760	0.000	1	109.4760	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HS)(CNO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HS)(CNO)(OH)(H)	H(OC)	109.4400	0.000	1	109.4400	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]N[5a]H)(CC[6a]O)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]N[5a]H)(CC[6a]O)(OH)(H)	H(OC)	109.3590	0.000	1	109.3590	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]N[5a]H)(COO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]N[5a]H)(COO)(OH)(H)	H(OC)	111.8000	0.000	1	111.8000	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]N[6a]H)(COO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]N[6a]H)(COO)(OH)(H)	H(OC)	103.6470	0.000	1	103.6470	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCl3)(COO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCl3)(COO)(OH)(H)	H(OC)	107.6737	11.210	3	107.6737	125.658	3	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CClHH)(CCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CClHH)(CCH)(OH)(H)	H(OC)	114.3500	0.000	1	114.3500	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CF3)(COO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CF3)(COO)(OH)(H)	H(OC)	112.2632	2.435	10	112.2632	5.931	10	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CFFH)(COO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CFFH)(COO)(OH)(H)	H(OC)	111.6150	0.000	1	111.6150	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CFFP)(CCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CFFP)(CCH)(OH)(H)	H(OC)	112.5990	0.000	1	112.5990	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CH3)(CCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CH3)(CCH)(OH)(H)	H(OC)	109.0854	0.867	5	109.0854	0.752	5	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CH3)(CCI)(OH)(H)	H(OC)	O(CCCH)(H)	C(CH3)(CCI)(OH)(H)	H(OC)	114.6040	0.000	1	114.6040	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CH3)(CCO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CH3)(CCO)(OH)(H)	H(OC)	114.2905	9.557	4	114.2905	91.338	4	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CH3)(CHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CH3)(CHH)(OH)(H)	H(OC)	106.2280	4.639	2	106.2280	21.517	2	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CH3)(CNO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CH3)(CNO)(OH)(H)	H(OC)	110.4478	3.550	9	110.4478	12.604	9	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CH3)(COO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CH3)(COO)(OH)(H)	H(OC)	108.4267	2.217	19	108.4267	4.914	19	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CHHN)(COO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CHHN)(COO)(OH)(H)	H(OC)	105.6240	0.000	1	105.6240	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CHHO)(CCC)(OH)(H)	H(OC)	O(CCCH)(H)	C(CHHO)(CCC)(OH)(H)	H(OC)	110.6530	0.000	1	110.6530	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CHHO)(COO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CHHO)(COO)(OH)(H)	H(OC)	105.3260	4.827	3	105.3260	23.301	3	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CHHS)(CCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CHHS)(CCH)(OH)(H)	H(OC)	109.4850	0.000	1	109.4850	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CHHS)(COO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CHHS)(COO)(OH)(H)	H(OC)	108.1483	1.613	6	108.1483	2.600	6	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[5]CH)(CCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[5]CH)(CCH)(OH)(H)	H(OC)	104.8684	5.595	4	104.8684	31.303	4	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[6]HH)(CHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[6]HH)(CHO)(OH)(H)	H(OC)	109.4830	0.000	1	109.4830	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:O-2:H-1:	O-2:	O(CCCH)(H)	C(COsCH)(CCP)(OH)(H)	H(OC)	O(CCCH)(H)	C(COsCH)(CCP)(OH)(H)	H(OC)	109.4610	0.000	1	109.4610	0.000	1	108.9782	11.353	823	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]CH)(H)	C(CC[6a]N[6]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]CH)(H)	C(CC[6a]N[6]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	107.6237	2.109	3	107.6237	4.447	3	107.6237	4.447	3	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:N-3:O-2:H-1:	O-2:	O(CCHN)(H)	C(CCHH)(NCO)(OH)(H)	H(OC)	O(CCHN)(H)	C(CCHH)(NCO)(OH)(H)	H(OC)	110.2430	0.000	1	110.2430	0.000	1	110.6608	1.007	5	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:N-3:O-2:H-1:	O-2:	O(CCHN)(H)	C(CCl3)(NCH)(OH)(H)	H(OC)	O(CCHN)(H)	C(CCl3)(NCH)(OH)(H)	H(OC)	111.9680	0.000	1	111.9680	0.000	1	110.6608	1.007	5	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:N-3:O-2:H-1:	O-2:	O(CCHN)(H)	C(CH3)(NCH)(OH)(H)	H(OC)	O(CCHN)(H)	C(CH3)(NCH)(OH)(H)	H(OC)	110.2640	0.000	1	110.2640	0.000	1	110.6608	1.007	5	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:N-3:O-2:H-1:	O-2:	O(CCHN)(H)	C(CHHN)(NCH)(OH)(H)	H(OC)	O(CCHN)(H)	C(CHHN)(NCH)(OH)(H)	H(OC)	109.4490	0.000	1	109.4490	0.000	1	110.6608	1.007	5	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:N-3:O-2:H-1:	O-2:	O(CCHN)(H)	C(CHNO)(NCH)(OH)(H)	H(OC)	O(CCHN)(H)	C(CHNO)(NCH)(OH)(H)	H(OC)	111.3800	0.000	1	111.3800	0.000	1	110.6608	1.007	5	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[3,5]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[3,5]C[6a]H)(H)	C(C[3,5]C[3,5]C[5]O[3])(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[3,5]C[6a]H)(H)	C(C[3,5]C[3,5]C[5]O[3])(C[6a]C[6a]2)(OH)(H)	H(OC)	109.4560	0.000	1	109.4560	0.000	1	109.4560	0.000	1	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[3]-4:C-3:O-2:H-1:	O-2:	O(CC[3]CH)(H)	C(C[3]C[3]2H)(CCH)(OH)(H)	H(OC)	O(CC[3]CH)(H)	C(C[3]C[3]2H)(CCH)(OH)(H)	H(OC)	118.1740	0.000	1	118.1740	0.000	1	110.6510	29.011	4	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[3]-4:C-3:O-2:H-1:	O-2:	O(CC[3]CH)(H)	C(C[3]C[3]2H)(CCO)(OH)(H)	H(OC)	O(CC[3]CH)(H)	C(C[3]C[3]2H)(CCO)(OH)(H)	H(OC)	109.4380	0.000	1	109.4380	0.000	1	110.6510	29.011	4	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[3]-4:C-3:O-2:H-1:	O-2:	O(CC[3]CH)(H)	C(C[3]C[3]2H)(COO)(OH)(H)	H(OC)	O(CC[3]CH)(H)	C(C[3]C[3]2H)(COO)(OH)(H)	H(OC)	105.3680	0.000	1	105.3680	0.000	1	110.6510	29.011	4	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[3]-4:C-3:O-2:H-1:	O-2:	O(CC[3]CH)(H)	C(C[3]C[3]O[3]H)(CCH)(OH)(H)	H(OC)	O(CC[3]CH)(H)	C(C[3]C[3]O[3]H)(CCH)(OH)(H)	H(OC)	109.6240	0.000	1	109.6240	0.000	1	110.6510	29.011	4	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[3]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[3]H)(H)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[3]H)(H)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	107.6750	0.000	1	107.6750	0.000	1	108.0324	2.898	10	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[3]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[3]H)(H)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[3]H)(H)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	107.4320	2.326	4	107.4320	5.409	4	108.0324	2.898	10	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[3]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[3]H)(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[3]H)(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	108.5842	1.300	5	108.5842	1.691	5	108.0324	2.898	10	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[3x6]-4:C[5a]-3:O-2:H-1:	O-2:	O(CC[3x6]C[5a]H)(H)	C(C[3x6]C[6,6]N[6,6]S[6,6])(C[5a]C[5a,6a]C[5a])(OH)(H)	H(OC)	O(CC[3x6]C[5a]H)(H)	C(C[3x6]C[6,6]N[6,6]S[6,6])(C[5a]C[5a,6a]C[5a])(OH)(H)	H(OC)	109.5270	0.000	1	109.5270	0.000	1	109.5270	0.000	1	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[3x6]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[3x6]C[6a]H)(H)	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[3x6]C[6a]H)(H)	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(OH)(H)	H(OC)	109.4830	0.064	2	109.4830	0.004	2	109.4737	0.002	3	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[3x6]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[3x6]C[6a]H)(H)	C(C[3x6]C[6,6]N[6,6]S[6,6])(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[3x6]C[6a]H)(H)	C(C[3x6]C[6,6]N[6,6]S[6,6])(C[6a]C[6a]2)(OH)(H)	H(OC)	109.4550	0.000	1	109.4550	0.000	1	109.4737	0.002	3	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[4]-4:C-3:O-2:H-1:	O-2:	O(CC[4]CH)(H)	C(C[4]C[4]N[4]H)(CCC)(OH)(H)	H(OC)	O(CC[4]CH)(H)	C(C[4]C[4]N[4]H)(CCC)(OH)(H)	H(OC)	109.4350	0.000	1	109.4350	0.000	1	109.4350	0.000	1	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[4]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[4]H)(H)	C(C[4]C[4]N[4]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[4]H)(H)	C(C[4]C[4]N[4]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	108.0333	2.505	6	108.0333	6.273	6	107.7271	4.553	9	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[4]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[4]H)(H)	C(C[4]C[4]O[4]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[4]H)(H)	C(C[4]C[4]O[4]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	107.1147	1.298	3	107.1147	1.685	3	107.7271	4.553	9	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5,5]-4:C-3:O-2:H-1:	O-2:	O(CC[5,5]CH)(H)	C(C[5,5]C[5,5]C[5]O[5])(CCC)(OH)(H)	H(OC)	O(CC[5,5]CH)(H)	C(C[5,5]C[5,5]C[5]O[5])(CCC)(OH)(H)	H(OC)	101.5070	0.000	1	101.5070	0.000	1	101.5070	0.000	1	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5,6]-4:C-3:O-2:H-1:	O-2:	O(CC[5,6]CH)(H)	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(OH)(H)	H(OC)	O(CC[5,6]CH)(H)	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(OH)(H)	H(OC)	108.5010	0.000	1	108.5010	0.000	1	107.3285	9.834	4	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5,6]-4:C-3:O-2:H-1:	O-2:	O(CC[5,6]CH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCH)(OH)(H)	H(OC)	O(CC[5,6]CH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCH)(OH)(H)	H(OC)	108.0740	4.463	2	108.0740	19.921	2	107.3285	9.834	4	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5,6]-4:C-3:O-2:H-1:	O-2:	O(CC[5,6]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CNO)(OH)(H)	H(OC)	O(CC[5,6]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CNO)(OH)(H)	H(OC)	104.6650	0.000	1	104.6650	0.000	1	107.3285	9.834	4	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5,6]-4:C[5a]-3:O-2:H-1:	O-2:	O(CC[5,6]C[5a]H)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a]O[5a])(OH)(H)	H(OC)	O(CC[5,6]C[5a]H)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a]O[5a])(OH)(H)	H(OC)	106.9710	0.000	1	106.9710	0.000	1	106.9710	0.000	1	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C-3:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5,5]N[5,5]H)(COO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5,5]N[5,5]H)(COO)(OH)(H)	H(OC)	101.8910	0.175	2	101.8910	0.031	2	108.6805	17.532	51	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C-3:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5,5]O[5]H)(CNO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5,5]O[5]H)(CNO)(OH)(H)	H(OC)	131.4320	0.000	1	131.4320	0.000	1	108.6805	17.532	51	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C-3:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	H(OC)	105.1217	5.263	3	105.1217	27.702	3	108.6805	17.532	51	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C-3:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5,6a]N[5]H)(CCO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5,6a]N[5]H)(CCO)(OH)(H)	H(OC)	109.4435	0.012	2	109.4435	0.000	2	108.6805	17.532	51	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C-3:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2Fe)(CCH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2Fe)(CCH)(OH)(H)	H(OC)	109.4080	0.000	1	109.4080	0.000	1	108.6805	17.532	51	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C-3:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2H)(CCC)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2H)(CCC)(OH)(H)	H(OC)	109.4703	0.008	3	109.4703	0.000	3	108.6805	17.532	51	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C-3:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2H)(CCH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2H)(CCH)(OH)(H)	H(OC)	109.5370	0.000	1	109.5370	0.000	1	108.6805	17.532	51	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C-3:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2O)(CCC)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2O)(CCC)(OH)(H)	H(OC)	109.6450	0.093	2	109.6450	0.009	2	108.6805	17.532	51	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C-3:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2O)(COO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2O)(COO)(OH)(H)	H(OC)	108.1605	1.911	2	108.1605	3.653	2	108.6805	17.532	51	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C-3:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]N[5]H)(CC[6]C)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]N[5]H)(CC[6]C)(OH)(H)	H(OC)	109.4700	0.000	1	109.4700	0.000	1	108.6805	17.532	51	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C-3:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]N[5]H)(CC[6a]C)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]N[5]H)(CC[6a]C)(OH)(H)	H(OC)	109.4300	0.000	1	109.4300	0.000	1	108.6805	17.532	51	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C-3:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]C)(CNO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]C)(CNO)(OH)(H)	H(OC)	104.7170	0.000	1	104.7170	0.000	1	108.6805	17.532	51	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C-3:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]C)(COO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]C)(COO)(OH)(H)	H(OC)	108.9783	0.812	3	108.9783	0.659	3	108.6805	17.532	51	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C-3:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CCC)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CCC)(OH)(H)	H(OC)	109.4695	0.001	2	109.4695	0.000	2	108.6805	17.532	51	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C-3:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	H(OC)	109.2331	1.968	7	109.2331	3.872	7	108.6805	17.532	51	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C-3:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CC[6a]O)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CC[6a]O)(OH)(H)	H(OC)	107.2140	3.569	6	107.2140	12.737	6	108.6805	17.532	51	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C-3:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CN[5]O)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CN[5]O)(OH)(H)	H(OC)	109.4500	0.000	1	109.4500	0.000	1	108.6805	17.532	51	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C-3:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(COO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(COO)(OH)(H)	H(OC)	109.3852	0.224	5	109.3852	0.050	5	108.6805	17.532	51	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C-3:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]N[5,6]C[5]H)(CCH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]N[5,6]C[5]H)(CCH)(OH)(H)	H(OC)	107.8363	2.574	6	107.8363	6.627	6	108.6805	17.532	51	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C-3:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]N[5,6]C[5]H)(COO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]N[5,6]C[5]H)(COO)(OH)(H)	H(OC)	109.4700	0.000	1	109.4700	0.000	1	108.6805	17.532	51	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C[5]-3:O-2:H-1:	O-2:	O(CC[5]2H)(H)	C(C[5]C[5]2C)(C[5]C[5]2)(OH)(H)	H(OC)	O(CC[5]2H)(H)	C(C[5]C[5]2C)(C[5]C[5]2)(OH)(H)	H(OC)	109.4700	0.000	1	109.4700	0.000	1	109.4700	0.000	1	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C[6]-3:O-2:H-1:	O-2:	O(CC[5]C[6]H)(H)	C(C[5]C[5]N[5]H)(C[6]C[6]S[6])(OH)(H)	H(OC)	O(CC[5]C[6]H)(H)	C(C[5]C[5]N[5]H)(C[6]C[6]S[6])(OH)(H)	H(OC)	110.0030	0.000	1	110.0030	0.000	1	110.0030	0.000	1	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[5]H)(H)	C(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[5]H)(H)	C(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)(OH)(H)	H(OC)	109.4370	0.000	1	109.4370	0.000	1	109.2224	12.182	63	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[5]H)(H)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[5]H)(H)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	107.9940	0.000	1	107.9940	0.000	1	109.2224	12.182	63	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[5]H)(H)	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[5]H)(H)	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]2)(OH)(H)	H(OC)	109.5190	0.047	2	109.5190	0.002	2	109.2224	12.182	63	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[5]H)(H)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[5]H)(H)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(OH)(H)	H(OC)	109.4717	0.046	3	109.4717	0.002	3	109.2224	12.182	63	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[5]H)(H)	C(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[5]H)(H)	C(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	109.5125	0.027	6	109.5125	0.001	6	109.2224	12.182	63	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[5]H)(H)	C(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[5]H)(H)	C(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	123.9150	3.353	2	123.9150	11.243	2	109.2224	12.182	63	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[5]H)(H)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[5]H)(H)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(OH)(H)	H(OC)	106.1110	4.603	3	106.1110	21.186	3	109.2224	12.182	63	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[5]H)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[5]H)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(OH)(H)	H(OC)	108.7743	1.177	7	108.7743	1.385	7	109.2224	12.182	63	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[5]H)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[5]H)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	108.1648	3.125	18	108.1648	9.768	18	109.2224	12.182	63	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[5]H)(H)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[5]H)(H)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(OH)(H)	H(OC)	109.4490	0.000	1	109.4490	0.000	1	109.2224	12.182	63	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[5]H)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[5]H)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	109.1849	1.627	17	109.1849	2.646	17	109.2224	12.182	63	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[5]H)(H)	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[5]H)(H)	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	109.4710	0.000	1	109.4710	0.000	1	109.2224	12.182	63	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[5]H)(H)	C(C[5]C[5a]N[5]O[5])(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[5]H)(H)	C(C[5]C[5a]N[5]O[5])(C[6a]C[6a]2)(OH)(H)	H(OC)	109.4370	0.000	1	109.4370	0.000	1	109.2224	12.182	63	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6,6]-4:C[6]-3:O-2:H-1:	O-2:	O(CC[6,6]C[6]H)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6]C[6,6a]C[6])(OH)(H)	H(OC)	O(CC[6,6]C[6]H)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6]C[6,6a]C[6])(OH)(H)	H(OC)	110.0281	4.714	14	110.0281	22.226	14	110.0281	22.226	14	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6,6]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6,6]C[6a]H)(H)	C(C[6,6]C[6,6]2C)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6,6]C[6a]H)(H)	C(C[6,6]C[6,6]2C)(C[6a]C[6a]2)(OH)(H)	H(OC)	107.5350	0.000	1	107.5350	0.000	1	109.1352	20.619	52	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6,6]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6,6]C[6a]H)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6,6a]C[6a])(OH)(H)	H(OC)	O(CC[6,6]C[6a]H)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6,6a]C[6a])(OH)(H)	H(OC)	109.4990	0.000	1	109.4990	0.000	1	109.1352	20.619	52	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6,6]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6,6]C[6a]H)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(OH)(H)	H(OC)	O(CC[6,6]C[6a]H)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(OH)(H)	H(OC)	109.3514	4.643	47	109.3514	21.558	47	109.1352	20.619	52	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6,6]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6,6]C[6a]H)(H)	C(C[6,6]N[3x6]P[3x6]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6,6]C[6a]H)(H)	C(C[6,6]N[3x6]P[3x6]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	106.1590	3.769	3	106.1590	14.206	3	109.1352	20.619	52	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6]-4:C-3:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[5,6]C[6]O)(COO)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[5,6]C[6]O)(COO)(OH)(H)	H(OC)	109.4980	0.000	1	109.4980	0.000	1	108.7187	18.551	16	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6]-4:C-3:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[5,6]N[6]H)(COO)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[5,6]N[6]H)(COO)(OH)(H)	H(OC)	111.3190	0.000	1	111.3190	0.000	1	108.7187	18.551	16	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6]-4:C-3:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[5a,6]C[6]H)(COO)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[5a,6]C[6]H)(COO)(OH)(H)	H(OC)	107.1430	0.000	1	107.1430	0.000	1	108.7187	18.551	16	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6]-4:C-3:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6,6]C[6]C)(COO)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6,6]C[6]C)(COO)(OH)(H)	H(OC)	108.8920	0.000	1	108.8920	0.000	1	108.7187	18.551	16	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6]-4:C-3:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6,6]C[6]H)(COO)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6,6]C[6]H)(COO)(OH)(H)	H(OC)	109.4490	0.008	3	109.4490	0.000	3	108.7187	18.551	16	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6]-4:C-3:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6,6a]2C)(CCO)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6,6a]2C)(CCO)(OH)(H)	H(OC)	109.5550	0.000	1	109.5550	0.000	1	108.7187	18.551	16	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6]-4:C-3:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6,6a]C[6]H)(CCH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6,6a]C[6]H)(CCH)(OH)(H)	H(OC)	109.4730	0.000	1	109.4730	0.000	1	108.7187	18.551	16	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6]-4:C-3:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CCC)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CCC)(OH)(H)	H(OC)	107.8130	0.000	1	107.8130	0.000	1	108.7187	18.551	16	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6]-4:C-3:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CCH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CCH)(OH)(H)	H(OC)	109.4670	0.000	1	109.4670	0.000	1	108.7187	18.551	16	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6]-4:C-3:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[6a]C)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[6a]C)(OH)(H)	H(OC)	109.4625	0.005	2	109.4625	0.000	2	108.7187	18.551	16	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6]-4:C-3:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[6a]O)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[6a]O)(OH)(H)	H(OC)	94.0361	0.000	1	94.0361	0.000	1	108.7187	18.551	16	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6]-4:C-3:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]O[6]C)(CC[5]O)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]O[6]C)(CC[5]O)(OH)(H)	H(OC)	115.5660	0.000	1	115.5660	0.000	1	108.7187	18.551	16	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6]-4:C-3:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]O[6]H)(CCH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]O[6]H)(CCH)(OH)(H)	H(OC)	109.4650	0.000	1	109.4650	0.000	1	108.7187	18.551	16	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6]-4:C[5a]-3:O-2:H-1:	O-2:	O(CC[5a]C[6]H)(H)	C(C[6]C[5,6]C[6]C)(C[5a]C[5a]2)(OH)(H)	H(OC)	O(CC[5a]C[6]H)(H)	C(C[6]C[5,6]C[6]C)(C[5a]C[5a]2)(OH)(H)	H(OC)	109.4690	0.000	1	109.4690	0.000	1	109.4690	0.000	1	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[6]H)(H)	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[6]H)(H)	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	107.9204	2.273	5	107.9204	5.168	5	108.8850	11.646	23	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[6]H)(H)	C(C[6]C[5a,6]C[6]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[6]H)(H)	C(C[6]C[5a,6]C[6]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	103.2590	0.000	1	103.2590	0.000	1	108.8850	11.646	23	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[6]H)(H)	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[6]H)(H)	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	109.2455	0.371	2	109.2455	0.138	2	108.8850	11.646	23	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[6]H)(H)	C(C[6]C[6]2Cr)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[6]H)(H)	C(C[6]C[6]2Cr)(C[6a]C[6a]2)(OH)(H)	H(OC)	109.4940	0.000	1	109.4940	0.000	1	108.8850	11.646	23	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[6]H)(H)	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[6]H)(H)	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(OH)(H)	H(OC)	111.1340	6.214	2	111.1340	38.614	2	108.8850	11.646	23	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[6]H)(H)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[6]H)(H)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	111.0906	3.322	7	111.0906	11.038	7	108.8850	11.646	23	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[6]H)(H)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[6]H)(H)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	107.2433	2.622	4	107.2433	6.872	4	108.8850	11.646	23	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C[6]-4:C[6a]-3:O-2:H-1:	O-2:	O(CC[6a]C[6]H)(H)	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[6a]C[6]H)(H)	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(OH)(H)	H(OC)	104.6340	0.000	1	104.6340	0.000	1	108.8850	11.646	23	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	P-4:C-3:O-2:H-1:	O-2:	O(CCHP)(H)	C(PO3)(CCH)(OH)(H)	H(OC)	O(CCHP)(H)	C(PO3)(CCH)(OH)(H)	H(OC)	109.4797	0.026	3	109.4797	0.001	3	109.4797	0.001	3	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	P[6]-4:C-3:O-2:H-1:	O-2:	O(CP[6]CH)(H)	C(P[6]O[6]2O)(COO)(OH)(H)	H(OC)	O(CP[6]CH)(H)	C(P[6]O[6]2O)(COO)(OH)(H)	H(OC)	109.4690	0.023	3	109.4690	0.001	3	109.4690	0.001	3	108.9773	12.065	1094	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:2:	2:	C-4:H-1:	C-4:C-3:C-2:O-2:	O-2:	O(CC3)(H)	C(CC[5a]HH)(COO)(CC)(OH)	H(OC)	O(CC3)(H)	C(CC[5a]HH)(COO)(CC)(OH)	H(OC)	109.4550	0.000	1	109.4550	0.000	1	109.4870	0.001	3	110.7962	2.992	10	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:2:	2:	C-4:H-1:	C-4:C-3:C-2:O-2:	O-2:	O(CC3)(H)	C(CC[6a]BrH)(CNO)(CN)(OH)	H(OC)	O(CC3)(H)	C(CC[6a]BrH)(CNO)(CN)(OH)	H(OC)	109.4920	0.000	1	109.4920	0.000	1	109.4870	0.001	3	110.7962	2.992	10	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:2:	2:	C-4:H-1:	C-4:C-3:C-2:O-2:	O-2:	O(CC3)(H)	C(CF3)(COO)(CC)(OH)	H(OC)	O(CC3)(H)	C(CF3)(COO)(CC)(OH)	H(OC)	109.5140	0.000	1	109.5140	0.000	1	109.4870	0.001	3	110.7962	2.992	10	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:2:	2:	C-4:H-1:	C-4:C-3:O-2:O-2:	O-2:	O(CCCO)(H)	C(CC[6a]ClH)(CNO)(OH)2	H(OC)	O(CCCO)(H)	C(CC[6a]ClH)(CNO)(OH)2	H(OC)	109.4460	0.040	2	109.4460	0.002	2	111.0095	3.904	4	110.7962	2.992	10	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:2:	2:	C-4:H-1:	C-4:C-3:O-2:O-2:	O-2:	O(CCCO)(H)	C(CF3)(CCH)(OH)2	H(OC)	O(CCCO)(H)	C(CF3)(CCH)(OH)2	H(OC)	112.5730	1.390	2	112.5730	1.933	2	111.0095	3.904	4	110.7962	2.992	10	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:2:	2:	C-4:H-1:	C[5]-4:C-3:O-2:O-2:	O-2:	O(CC[5]CO)(H)	C(C[5]C[5]O[5]H)(COO)(OH)2	H(OC)	O(CC[5]CO)(H)	C(C[5]C[5]O[5]H)(COO)(OH)2	H(OC)	112.8170	0.887	2	112.8170	0.786	2	112.8170	0.786	2	110.7962	2.992	10	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:2:2:	2:	C-4:H-1:	Si-4:C-3:O-2:S-2:	O-2:	O(CSiCS)(H)	C(SiC[6a]2C)(COO)(OH)(SC)	H(OC)	O(CSiCS)(H)	C(SiC[6a]2C)(COO)(OH)(SC)	H(OC)	109.8290	0.000	1	109.8290	0.000	1	109.8290	0.000	1	110.7962	2.992	10	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C-4:C-3:C-3:O-2:	O-2:	O(CC3)(H)	C(CCCH)(CCH)(COO)(OH)	H(OC)	O(CC3)(H)	C(CCCH)(CCH)(COO)(OH)	H(OC)	109.4750	0.024	3	109.4750	0.001	3	108.5896	9.207	26	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C-4:C-3:C-3:O-2:	O-2:	O(CC3)(H)	C(CCCH)(CCO)(CNO)(OH)	H(OC)	O(CC3)(H)	C(CCCH)(CCO)(CNO)(OH)	H(OC)	109.9680	0.000	1	109.9680	0.000	1	108.5896	9.207	26	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C-4:C-3:C-3:O-2:	O-2:	O(CC3)(H)	C(CCCH)(COO)2(OH)	H(OC)	O(CC3)(H)	C(CCCH)(COO)2(OH)	H(OC)	110.1330	0.000	1	110.1330	0.000	1	108.5896	9.207	26	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C-4:C-3:C-3:O-2:	O-2:	O(CC3)(H)	C(CCHH)(CCH)(COO)(OH)	H(OC)	O(CC3)(H)	C(CCHH)(CCH)(COO)(OH)	H(OC)	98.9616	0.000	1	98.9616	0.000	1	108.5896	9.207	26	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C-4:C-3:C-3:O-2:	O-2:	O(CC3)(H)	C(CCHH)(CCO)2(OH)	H(OC)	O(CC3)(H)	C(CCHH)(CCO)2(OH)	H(OC)	109.4380	0.000	2	109.4380	0.000	2	108.5896	9.207	26	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C-4:C-3:C-3:O-2:	O-2:	O(CC3)(H)	C(CCHN)(CCH)(COO)(OH)	H(OC)	O(CC3)(H)	C(CCHN)(CCH)(COO)(OH)	H(OC)	109.4620	0.000	1	109.4620	0.000	1	108.5896	9.207	26	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C-4:C-3:C-3:O-2:	O-2:	O(CC3)(H)	C(CCHO)(CCH)(COO)(OH)	H(OC)	O(CC3)(H)	C(CCHO)(CCH)(COO)(OH)	H(OC)	109.5250	0.000	1	109.5250	0.000	1	108.5896	9.207	26	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C-4:C-3:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[5a]C[6a]H)(COO)2(OH)	H(OC)	O(CC3)(H)	C(CC[5a]C[6a]H)(COO)2(OH)	H(OC)	109.4980	0.000	1	109.4980	0.000	1	108.5896	9.207	26	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C-4:C-3:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[5a]HH)(CCH)(COO)(OH)	H(OC)	O(CC3)(H)	C(CC[5a]HH)(CCH)(COO)(OH)	H(OC)	109.4440	0.000	1	109.4440	0.000	1	108.5896	9.207	26	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C-4:C-3:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[6a]CH)(CCH)(COO)(OH)	H(OC)	O(CC3)(H)	C(CC[6a]CH)(CCH)(COO)(OH)	H(OC)	103.7020	0.000	1	103.7020	0.000	1	108.5896	9.207	26	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C-4:C-3:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[6a]CO)(CCH)(COO)(OH)	H(OC)	O(CC3)(H)	C(CC[6a]CO)(CCH)(COO)(OH)	H(OC)	109.5110	0.000	1	109.5110	0.000	1	108.5896	9.207	26	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C-4:C-3:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[6a]HN)(CCO)2(OH)	H(OC)	O(CC3)(H)	C(CC[6a]HN)(CCO)2(OH)	H(OC)	102.2390	0.000	1	102.2390	0.000	1	108.5896	9.207	26	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C-4:C-3:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[6a]HO)(CCH)(COO)(OH)	H(OC)	O(CC3)(H)	C(CC[6a]HO)(CCH)(COO)(OH)	H(OC)	109.4870	0.000	1	109.4870	0.000	1	108.5896	9.207	26	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C-4:C-3:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[6a]N[5a]H)(COO)2(OH)	H(OC)	O(CC3)(H)	C(CC[6a]N[5a]H)(COO)2(OH)	H(OC)	109.2850	0.000	1	109.2850	0.000	1	108.5896	9.207	26	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C-4:C-3:C-3:O-2:	O-2:	O(CC3)(H)	C(CCl2C)(COO)2(OH)	H(OC)	O(CC3)(H)	C(CCl2C)(COO)2(OH)	H(OC)	108.0980	0.000	1	108.0980	0.000	1	108.5896	9.207	26	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C-4:C-3:C-3:O-2:	O-2:	O(CC3)(H)	C(CF3)(CCH)(COO)(OH)	H(OC)	O(CC3)(H)	C(CF3)(CCH)(COO)(OH)	H(OC)	107.0720	2.595	2	107.0720	6.734	2	108.5896	9.207	26	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C-4:C-3:C-3:O-2:	O-2:	O(CC3)(H)	C(CH3)(CCH)(COO)(OH)	H(OC)	O(CC3)(H)	C(CH3)(CCH)(COO)(OH)	H(OC)	109.4595	0.013	2	109.4595	0.000	2	108.5896	9.207	26	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C-4:C-3:C-3:O-2:	O-2:	O(CC3)(H)	C(CH3)(CCO)(COS)(OH)	H(OC)	O(CC3)(H)	C(CH3)(CCO)(COS)(OH)	H(OC)	109.4600	0.004	2	109.4600	0.000	2	108.5896	9.207	26	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C-4:C-3:C-3:O-2:	O-2:	O(CC3)(H)	C(CH3)(CHS)(COO)(OH)	H(OC)	O(CC3)(H)	C(CH3)(CHS)(COO)(OH)	H(OC)	109.4730	0.000	1	109.4730	0.000	1	108.5896	9.207	26	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C-4:C-3:C-3:O-2:	O-2:	O(CC3)(H)	C(CN[5a]HH)(CCH)2(OH)	H(OC)	O(CC3)(H)	C(CN[5a]HH)(CCH)2(OH)	H(OC)	115.2580	0.000	1	115.2580	0.000	1	108.5896	9.207	26	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[3]-4:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]2C[3])(H)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[6a]2C[3])(H)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)2(OH)	H(OC)	105.7783	3.542	6	105.7783	12.544	6	106.7065	11.914	8	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[3]-4:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]2C[3])(H)	C(C[3]C[3]O[3]C)(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[6a]2C[3])(H)	C(C[3]C[3]O[3]C)(C[6a]C[6a]2)2(OH)	H(OC)	109.4910	0.017	2	109.4910	0.000	2	106.7065	11.914	8	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[3x6]-4:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[3x6]C[6a]2)(H)	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[3x6]C[6a]2)(H)	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)2(OH)	H(OC)	108.3680	0.000	1	108.3680	0.000	1	108.3680	0.000	1	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[4]-4:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]2C[4])(H)	C(C[4]C[4]N[4]H)(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[6a]2C[4])(H)	C(C[4]C[4]N[4]H)(C[6a]C[6a]2)2(OH)	H(OC)	110.2400	1.830	2	110.2400	3.349	2	105.9005	28.842	6	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[4]-4:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]2C[4])(H)	C(C[4]C[4]S[4]H)(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[6a]2C[4])(H)	C(C[4]C[4]S[4]H)(C[6a]C[6a]2)2(OH)	H(OC)	101.2840	2.503	3	101.2840	6.265	3	105.9005	28.842	6	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[4]-4:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]2C[4])(H)	C(C[4]C[6a]C[4]N[4])(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[6a]2C[4])(H)	C(C[4]C[6a]C[4]N[4])(C[6a]C[6a]2)2(OH)	H(OC)	111.0710	0.000	1	111.0710	0.000	1	105.9005	28.842	6	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[5,5,6]-4:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[5,5,6]C[6a]2)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[5,5,6]C[6a]2)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(C[6a]C[6a]2)2(OH)	H(OC)	109.5390	0.000	1	109.5390	0.000	1	109.5390	0.000	1	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[5]-4:C-3:C-3:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]2C)(CC[5]H)(CCC)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]2C)(CC[5]H)(CCC)(OH)	H(OC)	109.4780	0.000	1	109.4780	0.000	1	109.4780	0.000	1	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[5]-4:C[6a]-3:C-3:O-2:	O-2:	O(CC[6a]C[5]C)(H)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(COO)(OH)	H(OC)	O(CC[6a]C[5]C)(H)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(COO)(OH)	H(OC)	111.1505	2.241	2	111.1505	5.021	2	110.2571	1.784	10	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[5]-4:C[6a]-3:C-3:O-2:	O-2:	O(CC[6a]C[5]C)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(COO)(OH)	H(OC)	O(CC[6a]C[5]C)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(COO)(OH)	H(OC)	110.0337	1.136	8	110.0337	1.291	8	110.2571	1.784	10	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]2C[5])(H)	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[6a]2C[5])(H)	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)2(OH)	H(OC)	109.4560	0.000	1	109.4560	0.000	1	109.0668	19.073	115	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]2C[5])(H)	C(C[5]C[5,6]C[5]Ru)(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[6a]2C[5])(H)	C(C[5]C[5,6]C[5]Ru)(C[6a]C[6a]2)2(OH)	H(OC)	109.4500	0.000	1	109.4500	0.000	1	109.0668	19.073	115	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]2C[5])(H)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[6a]2C[5])(H)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)2(OH)	H(OC)	107.6612	3.245	18	107.6612	10.531	18	109.0668	19.073	115	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]2C[5])(H)	C(C[5]C[5]2Mn)(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[6a]2C[5])(H)	C(C[5]C[5]2Mn)(C[6a]C[6a]2)2(OH)	H(OC)	109.5190	0.000	1	109.5190	0.000	1	109.0668	19.073	115	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]2C[5])(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[6a]2C[5])(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	H(OC)	106.6853	4.212	18	106.6853	17.741	18	109.0668	19.073	115	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]2C[5])(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[6a]2C[5])(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	H(OC)	110.0349	4.431	75	110.0349	19.637	75	109.0668	19.073	115	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]2C[5])(H)	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[6a]2C[5])(H)	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)2(OH)	H(OC)	103.4000	0.000	1	103.4000	0.000	1	109.0668	19.073	115	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[6,6]-4:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6,6]C[6a]2)(H)	C(C[6,6]N[3x6]P[3x6]H)(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[6,6]C[6a]2)(H)	C(C[6,6]N[3x6]P[3x6]H)(C[6a]C[6a]2)2(OH)	H(OC)	109.1677	2.386	3	109.1677	5.694	3	109.1677	5.694	3	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[6]-4:C-3:C-3:O-2:	O-2:	O(CC[6]CC)(H)	C(C[6]C[6]2H)(CCH)(COO)(OH)	H(OC)	O(CC[6]CC)(H)	C(C[6]C[6]2H)(CCH)(COO)(OH)	H(OC)	109.4760	0.010	2	109.4760	0.000	2	109.4733	0.000	3	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[6]-4:C-3:C-3:O-2:	O-2:	O(CC[6]CC)(H)	C(C[6]C[6]2H)(CC[6a]O)(COO)(OH)	H(OC)	O(CC[6]CC)(H)	C(C[6]C[6]2H)(CC[6a]O)(COO)(OH)	H(OC)	109.4680	0.000	1	109.4680	0.000	1	109.4733	0.000	3	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[6]-4:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]2C[6])(H)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[6a]2C[6])(H)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)2(OH)	H(OC)	109.4550	0.000	1	109.4550	0.000	1	108.3864	7.453	11	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[6]-4:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]2C[6])(H)	C(C[6]C[6]2Cr)(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[6a]2C[6])(H)	C(C[6]C[6]2Cr)(C[6a]C[6a]2)2(OH)	H(OC)	109.4253	0.247	4	109.4253	0.061	4	108.3864	7.453	11	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[6]-4:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]2C[6])(H)	C(C[6]C[6]2Fe)(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[6a]2C[6])(H)	C(C[6]C[6]2Fe)(C[6a]C[6a]2)2(OH)	H(OC)	100.5440	0.000	1	100.5440	0.000	1	108.3864	7.453	11	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[6]-4:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]2C[6])(H)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[6a]2C[6])(H)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)2(OH)	H(OC)	109.4583	0.047	4	109.4583	0.002	4	108.3864	7.453	11	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[6]-4:C[6a]-3:C[6a]-3:O-2:	O-2:	O(CC[6a]2C[6])(H)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)2(OH)	H(OC)	O(CC[6a]2C[6])(H)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)2(OH)	H(OC)	106.7170	0.000	1	106.7170	0.000	1	108.3864	7.453	11	108.8281	15.515	185	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:4:2:	2:	C-4:H-1:	C[3]-4:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]C[3]C)(H)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(CH3)(OH)	H(OC)	O(CC[6a]C[3]C)(H)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(CH3)(OH)	H(OC)	106.8770	0.000	1	106.8770	0.000	1	106.8770	0.000	1	108.4648	3.556	18	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:4:2:	2:	C-4:H-1:	C[3]-4:C[6a]-3:P-4:O-2:	O-2:	O(CC[6a]C[3]P)(H)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(PO3)(OH)	H(OC)	O(CC[6a]C[3]P)(H)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(PO3)(OH)	H(OC)	101.9960	0.000	1	101.9960	0.000	1	101.9960	0.000	1	108.4648	3.556	18	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:4:2:	2:	C-4:H-1:	C[5,5]-4:C[5]-3:C-4:O-2:	O-2:	O(CC[5,5]C[5]C)(H)	C(C[5,5]C[5,5]N[5]O[5])(C[5]C[5]N[5])(CH3)(OH)	H(OC)	O(CC[5,5]C[5]C)(H)	C(C[5,5]C[5,5]N[5]O[5])(C[5]C[5]N[5])(CH3)(OH)	H(OC)	109.4620	0.000	1	109.4620	0.000	1	109.4620	0.000	1	108.4648	3.556	18	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:4:2:	2:	C-4:H-1:	C[5]-4:C-3:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]2H)(CC[5]O)(CH3)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]2H)(CC[5]O)(CH3)(OH)	H(OC)	109.4575	0.029	2	109.4575	0.001	2	109.4575	0.001	2	108.4648	3.556	18	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:4:2:	2:	C-4:H-1:	C[5]-4:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]C[5]C)(H)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(CCCH)(OH)	H(OC)	O(CC[6a]C[5]C)(H)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(CCCH)(OH)	H(OC)	108.4810	2.234	2	108.4810	4.993	2	108.9289	1.108	9	108.4648	3.556	18	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:4:2:	2:	C-4:H-1:	C[5]-4:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]C[5]C)(H)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(CCHH)(OH)	H(OC)	O(CC[6a]C[5]C)(H)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(CCHH)(OH)	H(OC)	108.8680	0.000	1	108.8680	0.000	1	108.9289	1.108	9	108.4648	3.556	18	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:4:2:	2:	C-4:H-1:	C[5]-4:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]C[5]C)(H)	C(C[5]C[5]2Ru)(C[6a]C[6a]2)(CCHH)(OH)	H(OC)	O(CC[6a]C[5]C)(H)	C(C[5]C[5]2Ru)(C[6a]C[6a]2)(CCHH)(OH)	H(OC)	107.4460	0.000	1	107.4460	0.000	1	108.9289	1.108	9	108.4648	3.556	18	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:4:2:	2:	C-4:H-1:	C[5]-4:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]C[5]C)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CBrHH)(OH)	H(OC)	O(CC[6a]C[5]C)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CBrHH)(OH)	H(OC)	109.4830	0.000	1	109.4830	0.000	1	108.9289	1.108	9	108.4648	3.556	18	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:4:2:	2:	C-4:H-1:	C[5]-4:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]C[5]C)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCFF)(OH)	H(OC)	O(CC[6a]C[5]C)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCFF)(OH)	H(OC)	109.1750	0.000	1	109.1750	0.000	1	108.9289	1.108	9	108.4648	3.556	18	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:4:2:	2:	C-4:H-1:	C[5]-4:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]C[5]C)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(OH)	H(OC)	O(CC[6a]C[5]C)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(OH)	H(OC)	109.4690	0.000	1	109.4690	0.000	1	108.9289	1.108	9	108.4648	3.556	18	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:4:2:	2:	C-4:H-1:	C[5]-4:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]C[5]C)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(OH)	H(OC)	O(CC[6a]C[5]C)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(OH)	H(OC)	109.4785	0.023	2	109.4785	0.001	2	108.9289	1.108	9	108.4648	3.556	18	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:4:2:	2:	C-4:H-1:	C[5]-4:C[6a]-3:P-4:O-2:	O-2:	O(CC[6a]C[5]P)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(PO3)(OH)	H(OC)	O(CC[6a]C[5]P)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(PO3)(OH)	H(OC)	109.4750	0.000	1	109.4750	0.000	1	109.4750	0.000	1	108.4648	3.556	18	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:3:4:2:	2:	C-4:H-1:	C[6]-4:C[6a]-3:C-4:O-2:	O-2:	O(CC[6a]C[6]C)(H)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CH3)(OH)	H(OC)	O(CC[6a]C[6]C)(H)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CH3)(OH)	H(OC)	108.4273	0.807	3	108.4273	0.651	3	108.4273	0.651	3	108.4648	3.556	18	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CB[5]CH)(CCCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CB[5]CH)(CCCH)(OH)(H)	H(OC)	111.3480	0.000	1	111.3480	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CBrCC)(CBrHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CBrCC)(CBrHH)(OH)(H)	H(OC)	110.8910	0.000	1	110.8910	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CBrCH)(CHHS)(OH)(H)	H(OC)	O(CCCH)(H)	C(CBrCH)(CHHS)(OH)(H)	H(OC)	109.5140	0.000	1	109.5140	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CBrCH)2(OH)(H)	H(OC)	O(CCCH)(H)	C(CBrCH)2(OH)(H)	H(OC)	109.2935	0.223	2	109.2935	0.050	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CBrHH)(CCCO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CBrHH)(CCCO)(OH)(H)	H(OC)	111.0010	0.479	2	111.0010	0.230	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC3)2(OH)(H)	H(OC)	O(CCCH)(H)	C(CC3)2(OH)(H)	H(OC)	109.4700	0.000	1	109.4700	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCH)(CC3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCH)(CC3)(OH)(H)	H(OC)	108.4670	1.561	6	108.4670	2.436	6	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCH)(CCCO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCH)(CCCO)(OH)(H)	H(OC)	109.7055	0.413	4	109.7055	0.170	4	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCH)(CCHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCH)(CCHH)(OH)(H)	H(OC)	109.4986	2.536	43	109.4986	6.432	43	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCH)(CCHN)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCH)(CCHN)(OH)(H)	H(OC)	109.0292	3.336	5	109.0292	11.130	5	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCH)(CCHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCH)(CCHO)(OH)(H)	H(OC)	108.0198	2.744	8	108.0198	7.529	8	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCH)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCH)(CH3)(OH)(H)	H(OC)	109.7695	2.071	12	109.7695	4.290	12	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCH)(CHHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCH)(CHHO)(OH)(H)	H(OC)	107.8985	2.489	6	107.8985	6.195	6	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCH)(CHHS)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCH)(CHHS)(OH)(H)	H(OC)	110.1936	1.615	5	110.1936	2.610	5	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCH)2(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCH)2(OH)(H)	H(OC)	109.7870	3.136	55	109.7870	9.837	55	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCN)(CCHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCN)(CCHH)(OH)(H)	H(OC)	109.5090	0.000	1	109.5090	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCN)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCN)(CH3)(OH)(H)	H(OC)	109.4130	0.000	1	109.4130	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCN)(CHHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCN)(CHHO)(OH)(H)	H(OC)	109.4470	0.000	1	109.4470	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCO)(CCHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCO)(CCHH)(OH)(H)	H(OC)	109.6542	1.662	26	109.6542	2.762	26	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCO)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCO)(CH3)(OH)(H)	H(OC)	109.7890	0.000	1	109.7890	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCCO)(CHHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCCO)(CHHO)(OH)(H)	H(OC)	109.4780	0.022	3	109.4780	0.000	3	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCFF)(CCHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCFF)(CCHH)(OH)(H)	H(OC)	109.4970	0.000	1	109.4970	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCFF)(CCHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCFF)(CCHO)(OH)(H)	H(OC)	109.4520	0.000	1	109.4520	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCFH)(CCHN)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCFH)(CCHN)(OH)(H)	H(OC)	106.8910	0.000	1	106.8910	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHH)(CC3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHH)(CC3)(OH)(H)	H(OC)	108.0749	2.670	14	108.0749	7.129	14	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHH)(CCHN)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHH)(CCHN)(OH)(H)	H(OC)	108.8880	1.931	13	108.8880	3.728	13	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHH)(CCHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHH)(CCHO)(OH)(H)	H(OC)	109.0855	1.262	39	109.0855	1.592	39	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHH)(CF3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHH)(CF3)(OH)(H)	H(OC)	109.4485	0.001	2	109.4485	0.000	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHH)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHH)(CH3)(OH)(H)	H(OC)	109.7418	5.346	44	109.7418	28.585	44	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHH)(CHHN)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHH)(CHHN)(OH)(H)	H(OC)	107.1104	3.716	21	107.1104	13.810	21	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHH)(CHHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHH)(CHHO)(OH)(H)	H(OC)	109.4530	0.000	1	109.4530	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHH)(CHHP)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHH)(CHHP)(OH)(H)	H(OC)	104.7110	0.000	1	104.7110	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHH)(CHHS)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHH)(CHHS)(OH)(H)	H(OC)	109.4525	0.043	2	109.4525	0.002	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHH)2(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHH)2(OH)(H)	H(OC)	108.9425	2.021	33	108.9425	4.085	33	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHN)(CC3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHN)(CC3)(OH)(H)	H(OC)	108.9350	0.000	1	108.9350	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHN)(CCHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHN)(CCHO)(OH)(H)	H(OC)	108.0350	3.730	15	108.0350	13.916	15	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHN)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHN)(CH3)(OH)(H)	H(OC)	109.5442	2.056	47	109.5442	4.226	47	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHN)(CHHN)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHN)(CHHN)(OH)(H)	H(OC)	107.7573	2.947	3	107.7573	8.688	3	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHN)(CHHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHN)(CHHO)(OH)(H)	H(OC)	105.4817	4.681	3	105.4817	21.910	3	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHN)(CHHS)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHN)(CHHS)(OH)(H)	H(OC)	106.2785	0.194	2	106.2785	0.038	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHN)2(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHN)2(OH)(H)	H(OC)	129.2270	0.000	1	129.2270	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHO)(CC3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHO)(CC3)(OH)(H)	H(OC)	109.4638	0.020	5	109.4638	0.000	5	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHO)(CFHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHO)(CFHH)(OH)(H)	H(OC)	110.6360	0.000	1	110.6360	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHO)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHO)(CH3)(OH)(H)	H(OC)	109.0597	3.418	16	109.0597	11.685	16	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHO)(CHHN)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHO)(CHHN)(OH)(H)	H(OC)	109.6231	0.926	8	109.6231	0.858	8	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHO)(CHHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHO)(CHHO)(OH)(H)	H(OC)	109.7573	3.250	78	109.7573	10.565	78	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHO)(CHHS)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHO)(CHHS)(OH)(H)	H(OC)	109.4765	0.032	2	109.4765	0.001	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCHO)2(OH)(H)	H(OC)	O(CCCH)(H)	C(CCHO)2(OH)(H)	H(OC)	108.9101	3.331	93	108.9101	11.096	93	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCNS)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCNS)(CH3)(OH)(H)	H(OC)	109.4580	0.000	1	109.4580	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[3]HH)(CCCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[3]HH)(CCCH)(OH)(H)	H(OC)	113.2930	0.000	1	113.2930	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[3]HH)(CCHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[3]HH)(CCHO)(OH)(H)	H(OC)	109.4560	0.000	1	109.4560	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[3x6]HN)(CHHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[3x6]HN)(CHHO)(OH)(H)	H(OC)	109.4830	0.000	1	109.4830	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[4]CC)(CCCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[4]CC)(CCCH)(OH)(H)	H(OC)	107.1790	0.000	1	107.1790	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5,6,6]HH)(CHHN)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5,6,6]HH)(CHHN)(OH)(H)	H(OC)	109.4750	0.000	1	109.4750	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5,6]CH)(CC3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5,6]CH)(CC3)(OH)(H)	H(OC)	109.4903	1.028	8	109.4903	1.057	8	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5]CH)(CCCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5]CH)(CCCH)(OH)(H)	H(OC)	108.1740	1.824	2	108.1740	3.328	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5]CH)(CCHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5]CH)(CCHH)(OH)(H)	H(OC)	108.9400	1.031	4	108.9400	1.063	4	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5]CH)(CCHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5]CH)(CCHO)(OH)(H)	H(OC)	109.5350	0.000	1	109.5350	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5]CH)(CC[5]HH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5]CH)(CC[5]HH)(OH)(H)	H(OC)	109.1714	0.944	11	109.1714	0.891	11	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5]CO)(CCHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5]CO)(CCHH)(OH)(H)	H(OC)	109.8428	0.683	5	109.8428	0.467	5	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5]CO)(CC[5]HH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5]CO)(CC[5]HH)(OH)(H)	H(OC)	109.4920	0.000	1	109.4920	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5]HH)(CCCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5]HH)(CCCH)(OH)(H)	H(OC)	109.4870	0.000	1	109.4870	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5]HH)(CCHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5]HH)(CCHO)(OH)(H)	H(OC)	109.4945	0.054	2	109.4945	0.003	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5]HH)(CClHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5]HH)(CClHH)(OH)(H)	H(OC)	111.1830	0.000	1	111.1830	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5]HH)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5]HH)(CH3)(OH)(H)	H(OC)	113.8813	14.789	3	113.8813	218.717	3	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5]HH)(CHHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5]HH)(CHHO)(OH)(H)	H(OC)	109.4700	0.000	1	109.4700	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5]HO)(CCCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5]HO)(CCCH)(OH)(H)	H(OC)	109.4605	0.052	2	109.4605	0.003	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5]HO)(CCHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5]HO)(CCHO)(OH)(H)	H(OC)	111.9757	5.103	10	111.9757	26.040	10	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5]HO)(CC[6]HH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5]HO)(CC[6]HH)(OH)(H)	H(OC)	109.4090	0.000	1	109.4090	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5]HO)(CClCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5]HO)(CClCH)(OH)(H)	H(OC)	104.9760	0.000	1	104.9760	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5]HO)(CHHN)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5]HO)(CHHN)(OH)(H)	H(OC)	109.8170	0.000	1	109.8170	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5]HO)(CHHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5]HO)(CHHO)(OH)(H)	H(OC)	111.4764	2.194	5	111.4764	4.815	5	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5a]CH)(CCHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5a]CH)(CCHO)(OH)(H)	H(OC)	109.5010	0.000	1	109.5010	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5a]HH)(CCl3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5a]HH)(CCl3)(OH)(H)	H(OC)	109.8140	0.000	1	109.8140	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5a]HH)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5a]HH)(CH3)(OH)(H)	H(OC)	109.6791	4.348	8	109.6791	18.908	8	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[5a]HO)(CCHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[5a]HO)(CCHO)(OH)(H)	H(OC)	109.5350	0.000	1	109.5350	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6]CH)(CCCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6]CH)(CCCH)(OH)(H)	H(OC)	110.0633	2.080	4	110.0633	4.325	4	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6]CH)(CCHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6]CH)(CCHH)(OH)(H)	H(OC)	107.7300	0.000	1	107.7300	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6]CH)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6]CH)(CH3)(OH)(H)	H(OC)	109.4760	0.008	2	109.4760	0.000	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6]CH)(CHHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6]CH)(CHHO)(OH)(H)	H(OC)	109.4570	0.000	1	109.4570	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6]HH)(CCCO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6]HH)(CCCO)(OH)(H)	H(OC)	109.4640	0.000	1	109.4640	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6]HH)(CCHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6]HH)(CCHH)(OH)(H)	H(OC)	108.4971	2.826	15	108.4971	7.987	15	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6]HH)(CCHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6]HH)(CCHO)(OH)(H)	H(OC)	109.4850	0.000	1	109.4850	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6]HH)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6]HH)(CH3)(OH)(H)	H(OC)	109.4370	0.016	2	109.4370	0.000	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6]HO)(CCCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6]HO)(CCCH)(OH)(H)	H(OC)	117.2390	0.000	1	117.2390	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6]HO)(CCHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6]HO)(CCHH)(OH)(H)	H(OC)	108.6033	0.988	3	108.6033	0.977	3	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6]HO)(CCHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6]HO)(CCHO)(OH)(H)	H(OC)	109.4660	0.000	1	109.4660	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]2H)(CHHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]2H)(CHHO)(OH)(H)	H(OC)	108.0790	0.000	1	108.0790	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]2O)(CCHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]2O)(CCHO)(OH)(H)	H(OC)	109.4695	0.038	6	109.4695	0.001	6	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]CC)(CCHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]CC)(CCHH)(OH)(H)	H(OC)	109.4880	0.038	2	109.4880	0.001	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]CH)(CC3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]CH)(CC3)(OH)(H)	H(OC)	109.9585	0.752	2	109.9585	0.565	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]CH)(CCCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]CH)(CCCH)(OH)(H)	H(OC)	109.4790	0.000	1	109.4790	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]CH)(CC[5]CH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]CH)(CC[5]CH)(OH)(H)	H(OC)	109.4110	0.000	1	109.4110	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]CH)(CC[5]HH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]CH)(CC[5]HH)(OH)(H)	H(OC)	104.3280	0.000	1	104.3280	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]CH)(CC[6a]HO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]CH)(CC[6a]HO)(OH)(H)	H(OC)	109.4845	0.023	2	109.4845	0.001	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]CH)(CF3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]CH)(CF3)(OH)(H)	H(OC)	109.5600	0.127	2	109.5600	0.016	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]CH)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]CH)(CH3)(OH)(H)	H(OC)	109.0820	0.000	1	109.0820	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]CN)(CC[6a]CO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]CN)(CC[6a]CO)(OH)(H)	H(OC)	110.0670	1.343	3	110.0670	1.803	3	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]CO)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]CO)(CH3)(OH)(H)	H(OC)	108.1960	6.617	3	108.1960	43.783	3	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]C[4]O)(CHHN)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]C[4]O)(CHHN)(OH)(H)	H(OC)	105.8460	0.000	1	105.8460	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]C[6]H)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]C[6]H)(CH3)(OH)(H)	H(OC)	109.4680	0.000	1	109.4680	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HH)(CCCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HH)(CCCH)(OH)(H)	H(OC)	109.4730	0.000	1	109.4730	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HH)(CCCO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HH)(CCCO)(OH)(H)	H(OC)	108.9975	0.689	2	108.9975	0.475	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HH)(CCHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HH)(CCHH)(OH)(H)	H(OC)	108.0917	2.788	14	108.0917	7.774	14	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HH)(CCHN)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HH)(CCHN)(OH)(H)	H(OC)	109.4560	0.000	1	109.4560	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HH)(CCHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HH)(CCHO)(OH)(H)	H(OC)	109.6258	5.954	6	109.6258	35.450	6	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HH)(CC[6]HH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HH)(CC[6]HH)(OH)(H)	H(OC)	108.0795	1.184	2	108.0795	1.403	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HH)(CC[6a]HO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HH)(CC[6a]HO)(OH)(H)	H(OC)	110.1830	0.281	2	110.1830	0.079	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HH)(CCl2H)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HH)(CCl2H)(OH)(H)	H(OC)	109.4990	0.000	1	109.4990	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HH)(CCl3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HH)(CCl3)(OH)(H)	H(OC)	115.9980	0.000	1	115.9980	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HH)(CClCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HH)(CClCH)(OH)(H)	H(OC)	109.4760	0.000	1	109.4760	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HH)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HH)(CH3)(OH)(H)	H(OC)	109.4701	0.090	9	109.4701	0.008	9	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HH)(CHHN)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HH)(CHHN)(OH)(H)	H(OC)	113.1343	4.302	3	113.1343	18.509	3	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HH)(CHHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HH)(CHHO)(OH)(H)	H(OC)	108.3840	0.000	1	108.3840	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HH)(CN[5]CH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HH)(CN[5]CH)(OH)(H)	H(OC)	109.4735	0.030	2	109.4735	0.001	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HH)(CN[6]HH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HH)(CN[6]HH)(OH)(H)	H(OC)	108.3950	0.000	1	108.3950	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HN)(CC3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HN)(CC3)(OH)(H)	H(OC)	109.4430	0.000	1	109.4430	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HN)(CCCF)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HN)(CCCF)(OH)(H)	H(OC)	103.6860	0.000	2	103.6860	0.000	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HN)(CCCO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HN)(CCCO)(OH)(H)	H(OC)	106.0610	0.000	1	106.0610	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HN)(CCFH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HN)(CCFH)(OH)(H)	H(OC)	104.7830	0.000	1	104.7830	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HN)(CCHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HN)(CCHH)(OH)(H)	H(OC)	109.4356	0.058	5	109.4356	0.003	5	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HO)(CCCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HO)(CCCH)(OH)(H)	H(OC)	110.6990	0.000	1	110.6990	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HO)(CCHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HO)(CCHH)(OH)(H)	H(OC)	108.4355	1.520	2	108.4355	2.309	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HO)(CCHN)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HO)(CCHN)(OH)(H)	H(OC)	107.0910	0.000	1	107.0910	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HO)(CClHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HO)(CClHH)(OH)(H)	H(OC)	109.4570	0.045	2	109.4570	0.002	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HO)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HO)(CH3)(OH)(H)	H(OC)	109.4695	0.018	2	109.4695	0.000	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HO)(CHHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HO)(CHHO)(OH)(H)	H(OC)	110.4650	2.397	2	110.4650	5.746	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]HP)(CHHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]HP)(CHHO)(OH)(H)	H(OC)	109.4740	0.026	3	109.4740	0.001	3	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]N[5]H)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]N[5]H)(CH3)(OH)(H)	H(OC)	104.1350	0.000	1	104.1350	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CC[6a]N[5a]H)(CHHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CC[6a]N[5a]H)(CHHO)(OH)(H)	H(OC)	118.2580	0.000	1	118.2580	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CCl3)(CHHS)(OH)(H)	H(OC)	O(CCCH)(H)	C(CCl3)(CHHS)(OH)(H)	H(OC)	109.4405	0.043	2	109.4405	0.002	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CClCH)(CCHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CClCH)(CCHH)(OH)(H)	H(OC)	109.4433	0.010	3	109.4433	0.000	3	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CClCH)(CCHN)(OH)(H)	H(OC)	O(CCCH)(H)	C(CClCH)(CCHN)(OH)(H)	H(OC)	109.4780	0.028	2	109.4780	0.001	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CClCH)(CCHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CClCH)(CCHO)(OH)(H)	H(OC)	107.7760	2.598	6	107.7760	6.748	6	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CClCH)(CHHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CClCH)(CHHO)(OH)(H)	H(OC)	108.7070	0.000	1	108.7070	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CClCH)2(OH)(H)	H(OC)	O(CCCH)(H)	C(CClCH)2(OH)(H)	H(OC)	108.4000	2.673	5	108.4000	7.143	5	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CClHH)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CClHH)(CH3)(OH)(H)	H(OC)	109.4710	0.000	1	109.4710	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CClHH)(CHHN)(OH)(H)	H(OC)	O(CCCH)(H)	C(CClHH)(CHHN)(OH)(H)	H(OC)	108.8710	0.834	2	108.8710	0.696	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CClHH)(CHHS)(OH)(H)	H(OC)	O(CCCH)(H)	C(CClHH)(CHHS)(OH)(H)	H(OC)	109.4460	0.000	1	109.4460	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CF3)2(OH)(H)	H(OC)	O(CCCH)(H)	C(CF3)2(OH)(H)	H(OC)	109.4889	1.879	22	109.4889	3.531	22	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CFFH)(CHHS)(OH)(H)	H(OC)	O(CCCH)(H)	C(CFFH)(CHHS)(OH)(H)	H(OC)	109.4855	0.011	2	109.4855	0.000	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CFHH)(CHHS)(OH)(H)	H(OC)	O(CCCH)(H)	C(CFHH)(CHHS)(OH)(H)	H(OC)	109.4945	0.013	2	109.4945	0.000	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CH3)2(OH)(H)	H(OC)	O(CCCH)(H)	C(CH3)2(OH)(H)	H(OC)	108.3985	4.368	131	108.3985	19.076	131	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CHHN)(CC3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CHHN)(CC3)(OH)(H)	H(OC)	109.4450	0.117	2	109.4450	0.014	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CHHN)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CHHN)(CH3)(OH)(H)	H(OC)	108.5960	2.060	13	108.5960	4.243	13	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CHHN)(CHHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CHHN)(CHHO)(OH)(H)	H(OC)	109.8125	2.488	14	109.8125	6.188	14	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CHHN)(CHHS)(OH)(H)	H(OC)	O(CCCH)(H)	C(CHHN)(CHHS)(OH)(H)	H(OC)	109.4690	0.000	1	109.4690	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CHHN)2(OH)(H)	H(OC)	O(CCCH)(H)	C(CHHN)2(OH)(H)	H(OC)	108.3031	3.727	42	108.3031	13.893	42	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CHHO)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CHHO)(CH3)(OH)(H)	H(OC)	109.4795	0.008	2	109.4795	0.000	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CHHO)(CHNN)(OH)(H)	H(OC)	O(CCCH)(H)	C(CHHO)(CHNN)(OH)(H)	H(OC)	112.4480	0.000	1	112.4480	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CHHO)2(OH)(H)	H(OC)	O(CCCH)(H)	C(CHHO)2(OH)(H)	H(OC)	108.0894	3.637	33	108.0894	13.224	33	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CHHP)(CC3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CHHP)(CC3)(OH)(H)	H(OC)	106.3645	1.221	2	106.3645	1.491	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CHHS)(CF3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CHHS)(CF3)(OH)(H)	H(OC)	109.5237	0.030	3	109.5237	0.001	3	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CHHS)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CHHS)(CH3)(OH)(H)	H(OC)	108.7297	1.981	12	108.7297	3.923	12	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CHHS)2(OH)(H)	H(OC)	O(CCCH)(H)	C(CHHS)2(OH)(H)	H(OC)	109.4585	0.001	2	109.4585	0.000	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[5]CH)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[5]CH)(CH3)(OH)(H)	H(OC)	111.8100	3.329	2	111.8100	11.083	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[5]HH)(CCCH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[5]HH)(CCCH)(OH)(H)	H(OC)	109.4520	0.000	1	109.4520	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[5]HH)(CCHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[5]HH)(CCHH)(OH)(H)	H(OC)	109.4640	0.013	2	109.4640	0.000	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[5]HH)(CClHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[5]HH)(CClHH)(OH)(H)	H(OC)	107.7230	0.000	1	107.7230	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[5]HH)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[5]HH)(CH3)(OH)(H)	H(OC)	109.4430	0.000	1	109.4430	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[5]HH)(CHHN)(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[5]HH)(CHHN)(OH)(H)	H(OC)	109.4385	0.016	2	109.4385	0.000	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[5]HH)(CHHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[5]HH)(CHHO)(OH)(H)	H(OC)	110.8650	0.000	1	110.8650	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[5]HH)(CN[6]HH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[5]HH)(CN[6]HH)(OH)(H)	H(OC)	105.9170	0.000	1	105.9170	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[5]HH)2(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[5]HH)2(OH)(H)	H(OC)	109.4800	0.000	1	109.4800	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[5a]HH)(CCHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[5a]HH)(CCHH)(OH)(H)	H(OC)	106.3120	0.000	1	106.3120	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[5a]HH)(CClHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[5a]HH)(CClHH)(OH)(H)	H(OC)	110.2594	6.543	14	110.2594	42.817	14	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[5a]HH)(CH3)(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[5a]HH)(CH3)(OH)(H)	H(OC)	111.1010	1.436	6	111.1010	2.061	6	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[5a]HH)(CN[6]HH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[5a]HH)(CN[6]HH)(OH)(H)	H(OC)	110.4250	0.000	1	110.4250	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[5a]HH)2(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[5a]HH)2(OH)(H)	H(OC)	104.6819	6.766	2	104.6819	45.775	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[6]HH)(CCHN)(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[6]HH)(CCHN)(OH)(H)	H(OC)	109.4505	0.039	2	109.4505	0.002	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[6]HH)(CHHN)(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[6]HH)(CHHN)(OH)(H)	H(OC)	109.4690	0.000	1	109.4690	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[6]HH)(CHHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[6]HH)(CHHO)(OH)(H)	H(OC)	109.2384	0.471	9	109.2384	0.222	9	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[6]HH)(CHHS)(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[6]HH)(CHHS)(OH)(H)	H(OC)	103.2290	0.000	1	103.2290	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[6a]HH)(CCHO)(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[6a]HH)(CCHO)(OH)(H)	H(OC)	105.2865	2.034	2	105.2865	4.139	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CN[6a]HH)(CC[6]HH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CN[6a]HH)(CC[6]HH)(OH)(H)	H(OC)	109.4760	0.000	1	109.4760	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CRhCH)(CCHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CRhCH)(CCHH)(OH)(H)	H(OC)	117.5430	0.021	2	117.5430	0.000	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CSeCC)(CCHN)(OH)(H)	H(OC)	O(CCCH)(H)	C(CSeCC)(CCHN)(OH)(H)	H(OC)	109.4850	0.000	1	109.4850	0.000	1	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CSeHH)2(OH)(H)	H(OC)	O(CCCH)(H)	C(CSeHH)2(OH)(H)	H(OC)	109.4875	0.033	4	109.4875	0.001	4	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:H-1:	O-2:	O(CCCH)(H)	C(CSiHH)(CCHH)(OH)(H)	H(OC)	O(CCCH)(H)	C(CSiHH)(CCHH)(OH)(H)	H(OC)	108.0355	1.527	2	108.0355	2.331	2	109.1261	10.882	1209	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C-4:O-2:O-1:	O-2:	O(CCCO)(H)	C(CF3)2(OH)(O)	H(OC)	O(CCCO)(H)	C(CF3)2(OH)(O)	H(OC)	104.5650	0.000	1	104.5650	0.000	1	104.5650	0.000	1	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:C[5]-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(CC[5,6,6]HH)(C[5]C[5]2O)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(CC[5,6,6]HH)(C[5]C[5]2O)(OH)(H)	H(OC)	109.5490	0.000	1	109.5490	0.000	1	109.5490	0.000	1	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:P-4:O-2:H-1:	O-2:	O(CCHP)(H)	C(CCHN)(PO3)(OH)(H)	H(OC)	O(CCHP)(H)	C(CCHN)(PO3)(OH)(H)	H(OC)	109.4420	0.000	1	109.4420	0.000	1	108.2163	5.080	7	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:P-4:O-2:H-1:	O-2:	O(CCHP)(H)	C(CCHO)(PO3)(OH)(H)	H(OC)	O(CCHP)(H)	C(CCHO)(PO3)(OH)(H)	H(OC)	107.5627	3.259	3	107.5627	10.618	3	108.2163	5.080	7	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:P-4:O-2:H-1:	O-2:	O(CCHP)(H)	C(CCHS)(PO3)(OH)(H)	H(OC)	O(CCHP)(H)	C(CCHS)(PO3)(OH)(H)	H(OC)	106.4150	0.000	1	106.4150	0.000	1	108.2163	5.080	7	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:P-4:O-2:H-1:	O-2:	O(CCHP)(H)	C(CC[6a]CH)(PO3)(OH)(H)	H(OC)	O(CCHP)(H)	C(CC[6a]CH)(PO3)(OH)(H)	H(OC)	109.4910	0.000	1	109.4910	0.000	1	108.2163	5.080	7	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:P-4:O-2:H-1:	O-2:	O(CCHP)(H)	C(CHHS)(PCCO)(OH)(H)	H(OC)	O(CCHP)(H)	C(CHHS)(PCCO)(OH)(H)	H(OC)	109.4780	0.000	1	109.4780	0.000	1	108.2163	5.080	7	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C-4:Si-4:O-2:H-1:	O-2:	O(CSiCH)(H)	C(CCHH)(SiC3)(OH)(H)	H(OC)	O(CSiCH)(H)	C(CCHH)(SiC3)(OH)(H)	H(OC)	99.9887	0.000	1	99.9887	0.000	1	99.9887	0.000	1	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[3,5]-4:C-4:O-2:H-1:	O-2:	O(CC[3,5]CH)(H)	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(OH)(H)	H(OC)	O(CC[3,5]CH)(H)	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(OH)(H)	H(OC)	109.4650	0.000	1	109.4650	0.000	1	109.4650	0.000	1	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[3,6]-4:C[3]-4:O-2:H-1:	O-2:	O(CC[3,6]C[3]H)(H)	C(C[3,6]C[3,6]C[6]O[3])(C[3]C[3]O[3]H)(OH)(H)	H(OC)	O(CC[3,6]C[3]H)(H)	C(C[3,6]C[3,6]C[6]O[3])(C[3]C[3]O[3]H)(OH)(H)	H(OC)	109.4300	0.000	1	109.4300	0.000	1	109.4300	0.000	1	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[3]-4:C-4:O-2:H-1:	O-2:	O(CC[3]CH)(H)	C(C[3]B[5]C[3]N[3])(CCCH)(OH)(H)	H(OC)	O(CC[3]CH)(H)	C(C[3]B[5]C[3]N[3])(CCCH)(OH)(H)	H(OC)	109.4260	0.000	1	109.4260	0.000	1	108.8189	3.814	33	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[3]-4:C-4:O-2:H-1:	O-2:	O(CC[3]CH)(H)	C(C[3]C[3,5]O[3]H)(CCHH)(OH)(H)	H(OC)	O(CC[3]CH)(H)	C(C[3]C[3,5]O[3]H)(CCHH)(OH)(H)	H(OC)	105.8310	0.000	1	105.8310	0.000	1	108.8189	3.814	33	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[3]-4:C-4:O-2:H-1:	O-2:	O(CC[3]CH)(H)	C(C[3]C[3]2C)(CCCH)(OH)(H)	H(OC)	O(CC[3]CH)(H)	C(C[3]C[3]2C)(CCCH)(OH)(H)	H(OC)	109.4940	0.000	1	109.4940	0.000	1	108.8189	3.814	33	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[3]-4:C-4:O-2:H-1:	O-2:	O(CC[3]CH)(H)	C(C[3]C[3]2H)(CCCH)(OH)(H)	H(OC)	O(CC[3]CH)(H)	C(C[3]C[3]2H)(CCCH)(OH)(H)	H(OC)	109.4767	0.105	3	109.4767	0.011	3	108.8189	3.814	33	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[3]-4:C-4:O-2:H-1:	O-2:	O(CC[3]CH)(H)	C(C[3]C[3]2H)(CCHH)(OH)(H)	H(OC)	O(CC[3]CH)(H)	C(C[3]C[3]2H)(CCHH)(OH)(H)	H(OC)	109.4810	0.000	1	109.4810	0.000	1	108.8189	3.814	33	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[3]-4:C-4:O-2:H-1:	O-2:	O(CC[3]CH)(H)	C(C[3]C[3]2H)(CH3)(OH)(H)	H(OC)	O(CC[3]CH)(H)	C(C[3]C[3]2H)(CH3)(OH)(H)	H(OC)	109.4250	0.000	1	109.4250	0.000	1	108.8189	3.814	33	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[3]-4:C-4:O-2:H-1:	O-2:	O(CC[3]CH)(H)	C(C[3]C[3]2H)(CHHO)(OH)(H)	H(OC)	O(CC[3]CH)(H)	C(C[3]C[3]2H)(CHHO)(OH)(H)	H(OC)	104.4160	4.422	3	104.4160	19.553	3	108.8189	3.814	33	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[3]-4:C-4:O-2:H-1:	O-2:	O(CC[3]CH)(H)	C(C[3]C[3]2O)(CCCH)(OH)(H)	H(OC)	O(CC[3]CH)(H)	C(C[3]C[3]2O)(CCCH)(OH)(H)	H(OC)	109.4460	0.000	1	109.4460	0.000	1	108.8189	3.814	33	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[3]-4:C-4:O-2:H-1:	O-2:	O(CC[3]CH)(H)	C(C[3]C[3]2S)(CCHH)(OH)(H)	H(OC)	O(CC[3]CH)(H)	C(C[3]C[3]2S)(CCHH)(OH)(H)	H(OC)	109.4510	0.018	2	109.4510	0.000	2	108.8189	3.814	33	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[3]-4:C-4:O-2:H-1:	O-2:	O(CC[3]CH)(H)	C(C[3]C[3]N[3]C)(CH3)(OH)(H)	H(OC)	O(CC[3]CH)(H)	C(C[3]C[3]N[3]C)(CH3)(OH)(H)	H(OC)	109.4910	0.000	1	109.4910	0.000	1	108.8189	3.814	33	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[3]-4:C-4:O-2:H-1:	O-2:	O(CC[3]CH)(H)	C(C[3]C[3]N[3]H)(CC[6a]CH)(OH)(H)	H(OC)	O(CC[3]CH)(H)	C(C[3]C[3]N[3]H)(CC[6a]CH)(OH)(H)	H(OC)	109.4940	0.000	1	109.4940	0.000	1	108.8189	3.814	33	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[3]-4:C-4:O-2:H-1:	O-2:	O(CC[3]CH)(H)	C(C[3]C[3]O[3]C)(CCCH)(OH)(H)	H(OC)	O(CC[3]CH)(H)	C(C[3]C[3]O[3]C)(CCCH)(OH)(H)	H(OC)	109.5840	0.000	1	109.5840	0.000	1	108.8189	3.814	33	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[3]-4:C-4:O-2:H-1:	O-2:	O(CC[3]CH)(H)	C(C[3]C[3]O[3]C)(CC[5]HH)(OH)(H)	H(OC)	O(CC[3]CH)(H)	C(C[3]C[3]O[3]C)(CC[5]HH)(OH)(H)	H(OC)	109.4599	0.041	9	109.4599	0.002	9	108.8189	3.814	33	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[3]-4:C-4:O-2:H-1:	O-2:	O(CC[3]CH)(H)	C(C[3]C[3]O[3]H)(CCCH)(OH)(H)	H(OC)	O(CC[3]CH)(H)	C(C[3]C[3]O[3]H)(CCCH)(OH)(H)	H(OC)	109.4905	0.008	2	109.4905	0.000	2	108.8189	3.814	33	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[3]-4:C-4:O-2:H-1:	O-2:	O(CC[3]CH)(H)	C(C[3]C[3]O[3]H)(CCCO)(OH)(H)	H(OC)	O(CC[3]CH)(H)	C(C[3]C[3]O[3]H)(CCCO)(OH)(H)	H(OC)	110.3540	0.000	1	110.3540	0.000	1	108.8189	3.814	33	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[3]-4:C-4:O-2:H-1:	O-2:	O(CC[3]CH)(H)	C(C[3]C[3]O[3]H)(CCHH)(OH)(H)	H(OC)	O(CC[3]CH)(H)	C(C[3]C[3]O[3]H)(CCHH)(OH)(H)	H(OC)	108.3183	1.054	3	108.3183	1.110	3	108.8189	3.814	33	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[3]-4:C-4:O-2:H-1:	O-2:	O(CC[3]CH)(H)	C(C[3]C[3]O[3]H)(CC[6a]HH)(OH)(H)	H(OC)	O(CC[3]CH)(H)	C(C[3]C[3]O[3]H)(CC[6a]HH)(OH)(H)	H(OC)	109.3420	0.000	1	109.3420	0.000	1	108.8189	3.814	33	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[3]-4:C[5]-4:O-2:H-1:	O-2:	O(CC[3]C[5]H)(H)	C(C[3]C[3]2H)(C[5]C[5]2C)(OH)(H)	H(OC)	O(CC[3]C[5]H)(H)	C(C[3]C[3]2H)(C[5]C[5]2C)(OH)(H)	H(OC)	109.7280	0.000	1	109.7280	0.000	1	109.7280	0.000	1	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[3]-4:C[6]-4:O-2:H-1:	O-2:	O(CC[3]C[6]H)(H)	C(C[3]C[3]2H)(C[6]C[6]2C)(OH)(H)	H(OC)	O(CC[3]C[6]H)(H)	C(C[3]C[3]2H)(C[6]C[6]2C)(OH)(H)	H(OC)	106.4975	0.429	2	106.4975	0.184	2	108.7664	5.330	5	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[3]-4:C[6]-4:O-2:H-1:	O-2:	O(CC[3]C[6]H)(H)	C(C[3]C[3]2O)(C[6]C[6]2H)(OH)(H)	H(OC)	O(CC[3]C[6]H)(H)	C(C[3]C[3]2O)(C[6]C[6]2H)(OH)(H)	H(OC)	110.6930	1.717	2	110.6930	2.948	2	108.7664	5.330	5	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[3]-4:C[6]-4:O-2:H-1:	O-2:	O(CC[3]C[6]H)(H)	C(C[3]C[3]O[3]C)(C[6]C[6]N[6]H)(OH)(H)	H(OC)	O(CC[3]C[6]H)(H)	C(C[3]C[3]O[3]C)(C[6]C[6]N[6]H)(OH)(H)	H(OC)	109.4510	0.000	1	109.4510	0.000	1	108.7664	5.330	5	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[3]-4:P-4:O-2:H-1:	O-2:	O(CC[3]HP)(H)	C(C[3]C[3,6]C[3]H)(PO3)(OH)(H)	H(OC)	O(CC[3]HP)(H)	C(C[3]C[3,6]C[3]H)(PO3)(OH)(H)	H(OC)	109.4770	0.000	1	109.4770	0.000	1	109.4630	0.000	2	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[3]-4:P-4:O-2:H-1:	O-2:	O(CC[3]HP)(H)	C(C[3]C[3]N[3]H)(PO3)(OH)(H)	H(OC)	O(CC[3]HP)(H)	C(C[3]C[3]N[3]H)(PO3)(OH)(H)	H(OC)	109.4490	0.000	1	109.4490	0.000	1	109.4630	0.000	2	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[4,5]-4:C-4:O-2:H-1:	O-2:	O(CC[4,5]CH)(H)	C(C[4,5]C[4,5]C[4]N[5])(CCCH)(OH)(H)	H(OC)	O(CC[4,5]CH)(H)	C(C[4,5]C[4,5]C[4]N[5])(CCCH)(OH)(H)	H(OC)	109.5210	0.000	1	109.5210	0.000	1	107.6917	2.511	3	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[4,5]-4:C-4:O-2:H-1:	O-2:	O(CC[4,5]CH)(H)	C(C[4,5]C[4,5]C[4]O[5])(CHHO)(OH)(H)	H(OC)	O(CC[4,5]CH)(H)	C(C[4,5]C[4,5]C[4]O[5])(CHHO)(OH)(H)	H(OC)	106.7770	0.042	2	106.7770	0.002	2	107.6917	2.511	3	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[4,6]-4:C-4:O-2:H-1:	O-2:	O(CC[4,6]CH)(H)	C(C[4,6]C[4,6]C[5,6]N[4])(CCCH)(OH)(H)	H(OC)	O(CC[4,6]CH)(H)	C(C[4,6]C[4,6]C[5,6]N[4])(CCCH)(OH)(H)	H(OC)	107.1190	0.000	1	107.1190	0.000	1	107.1190	0.000	1	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[4]-4:C-4:O-2:H-1:	O-2:	O(CC[4]CH)(H)	C(C[4]C[4,5]C[4]H)(CH3)(OH)(H)	H(OC)	O(CC[4]CH)(H)	C(C[4]C[4,5]C[4]H)(CH3)(OH)(H)	H(OC)	109.7226	0.149	8	109.7226	0.022	8	109.5807	5.475	27	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[4]-4:C-4:O-2:H-1:	O-2:	O(CC[4]CH)(H)	C(C[4]C[4,6]C[4]H)(CCHH)(OH)(H)	H(OC)	O(CC[4]CH)(H)	C(C[4]C[4,6]C[4]H)(CCHH)(OH)(H)	H(OC)	107.5840	0.000	1	107.5840	0.000	1	109.5807	5.475	27	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[4]-4:C-4:O-2:H-1:	O-2:	O(CC[4]CH)(H)	C(C[4]C[4]2H)(CCHH)(OH)(H)	H(OC)	O(CC[4]CH)(H)	C(C[4]C[4]2H)(CCHH)(OH)(H)	H(OC)	109.4610	0.000	1	109.4610	0.000	1	109.5807	5.475	27	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[4]-4:C-4:O-2:H-1:	O-2:	O(CC[4]CH)(H)	C(C[4]C[4]2H)(CH3)(OH)(H)	H(OC)	O(CC[4]CH)(H)	C(C[4]C[4]2H)(CH3)(OH)(H)	H(OC)	111.2617	3.394	6	111.2617	11.520	6	109.5807	5.475	27	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[4]-4:C-4:O-2:H-1:	O-2:	O(CC[4]CH)(H)	C(C[4]C[4]2O)(CCHH)(OH)(H)	H(OC)	O(CC[4]CH)(H)	C(C[4]C[4]2O)(CCHH)(OH)(H)	H(OC)	109.8310	0.000	1	109.8310	0.000	1	109.5807	5.475	27	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[4]-4:C-4:O-2:H-1:	O-2:	O(CC[4]CH)(H)	C(C[4]C[4]2O)(CC[5]HH)(OH)(H)	H(OC)	O(CC[4]CH)(H)	C(C[4]C[4]2O)(CC[5]HH)(OH)(H)	H(OC)	109.4470	0.000	1	109.4470	0.000	1	109.5807	5.475	27	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[4]-4:C-4:O-2:H-1:	O-2:	O(CC[4]CH)(H)	C(C[4]C[4]2S)(CCHH)(OH)(H)	H(OC)	O(CC[4]CH)(H)	C(C[4]C[4]2S)(CCHH)(OH)(H)	H(OC)	109.4700	0.000	1	109.4700	0.000	1	109.5807	5.475	27	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[4]-4:C-4:O-2:H-1:	O-2:	O(CC[4]CH)(H)	C(C[4]C[4]N[4]H)(CCHH)(OH)(H)	H(OC)	O(CC[4]CH)(H)	C(C[4]C[4]N[4]H)(CCHH)(OH)(H)	H(OC)	109.4560	0.000	1	109.4560	0.000	1	109.5807	5.475	27	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[4]-4:C-4:O-2:H-1:	O-2:	O(CC[4]CH)(H)	C(C[4]C[4]N[4]H)(CF3)(OH)(H)	H(OC)	O(CC[4]CH)(H)	C(C[4]C[4]N[4]H)(CF3)(OH)(H)	H(OC)	109.4700	0.052	4	109.4700	0.003	4	109.5807	5.475	27	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[4]-4:C-4:O-2:H-1:	O-2:	O(CC[4]CH)(H)	C(C[4]C[4]N[4]H)(CHHO)(OH)(H)	H(OC)	O(CC[4]CH)(H)	C(C[4]C[4]N[4]H)(CHHO)(OH)(H)	H(OC)	101.7810	0.000	1	101.7810	0.000	1	109.5807	5.475	27	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[4]-4:C-4:O-2:H-1:	O-2:	O(CC[4]CH)(H)	C(C[4]C[6a]C[4]2)(CCHH)(OH)(H)	H(OC)	O(CC[4]CH)(H)	C(C[4]C[6a]C[4]2)(CCHH)(OH)(H)	H(OC)	109.2095	1.483	2	109.2095	2.199	2	109.5807	5.475	27	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5,5,6]-4:C-4:O-2:H-1:	O-2:	O(CC[5,5,6]CH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(CH3)(OH)(H)	H(OC)	O(CC[5,5,6]CH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(CH3)(OH)(H)	H(OC)	107.9320	3.701	2	107.9320	13.697	2	107.9320	13.697	2	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5,5]-4:C-4:O-2:H-1:	O-2:	O(CC[5,5]CH)(H)	C(C[5,5]C[5,5]O[5]2)(CCHO)(OH)(H)	H(OC)	O(CC[5,5]CH)(H)	C(C[5,5]C[5,5]O[5]2)(CCHO)(OH)(H)	H(OC)	109.5790	0.000	1	109.5790	0.000	1	109.5790	0.000	1	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	O-2:	O(CC[5,5]C[5]H)(H)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(OH)(H)	H(OC)	O(CC[5,5]C[5]H)(H)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(OH)(H)	H(OC)	109.4170	0.063	3	109.4170	0.004	3	109.4170	0.004	3	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5,6,6]-4:C-4:O-2:H-1:	O-2:	O(CC[5,6,6]CH)(H)	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(CCHH)(OH)(H)	H(OC)	O(CC[5,6,6]CH)(H)	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(CCHH)(OH)(H)	H(OC)	109.4653	0.031	3	109.4653	0.001	3	109.4622	0.001	4	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5,6,6]-4:C-4:O-2:H-1:	O-2:	O(CC[5,6,6]CH)(H)	C(C[5,6,6]C[5,4x6]C[6,6]C[5])(CCHH)(OH)(H)	H(OC)	O(CC[5,6,6]CH)(H)	C(C[5,6,6]C[5,4x6]C[6,6]C[5])(CCHH)(OH)(H)	H(OC)	109.4530	0.000	1	109.4530	0.000	1	109.4622	0.001	4	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5,6]-4:C-4:O-2:H-1:	O-2:	O(CC[5,6]CH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(OH)(H)	H(OC)	O(CC[5,6]CH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(OH)(H)	H(OC)	109.0350	0.000	1	109.0350	0.000	1	108.5050	1.766	11	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5,6]-4:C-4:O-2:H-1:	O-2:	O(CC[5,6]CH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CHHO)(OH)(H)	H(OC)	O(CC[5,6]CH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CHHO)(OH)(H)	H(OC)	106.9507	0.893	3	106.9507	0.797	3	108.5050	1.766	11	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5,6]-4:C-4:O-2:H-1:	O-2:	O(CC[5,6]CH)(H)	C(C[5,6]C[5,6,6]C[6]O[5])(CH3)(OH)(H)	H(OC)	O(CC[5,6]CH)(H)	C(C[5,6]C[5,6,6]C[6]O[5])(CH3)(OH)(H)	H(OC)	106.8110	0.000	1	106.8110	0.000	1	108.5050	1.766	11	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5,6]-4:C-4:O-2:H-1:	O-2:	O(CC[5,6]CH)(H)	C(C[5,6]C[5,6]C[6]O[5])(CH3)(OH)(H)	H(OC)	O(CC[5,6]CH)(H)	C(C[5,6]C[5,6]C[6]O[5])(CH3)(OH)(H)	H(OC)	109.4745	0.009	2	109.4745	0.000	2	108.5050	1.766	11	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5,6]-4:C-4:O-2:H-1:	O-2:	O(CC[5,6]CH)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CHHN)(OH)(H)	H(OC)	O(CC[5,6]CH)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CHHN)(OH)(H)	H(OC)	109.4770	0.038	4	109.4770	0.001	4	108.5050	1.766	11	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5,6]-4:C[6]-4:O-2:H-1:	O-2:	O(CC[5,6]C[6]H)(H)	C(C[5,6]C[5,6]C[5]O[6])(C[6]C[6]2H)(OH)(H)	H(OC)	O(CC[5,6]C[6]H)(H)	C(C[5,6]C[5,6]C[5]O[6])(C[6]C[6]2H)(OH)(H)	H(OC)	109.4830	0.000	1	109.4830	0.000	1	109.4830	0.000	1	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[3,5]O[5]H)(CHHO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[3,5]O[5]H)(CHHO)(OH)(H)	H(OC)	109.5485	0.081	2	109.5485	0.007	2	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5,5,6]C[5]H)(CCHH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5,5,6]C[5]H)(CCHH)(OH)(H)	H(OC)	109.4700	0.000	1	109.4700	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5,5]C[5]H)(CCHH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5,5]C[5]H)(CCHH)(OH)(H)	H(OC)	109.4960	0.000	1	109.4960	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5,5]C[5]H)(CC[5]HH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5,5]C[5]H)(CC[5]HH)(OH)(H)	H(OC)	109.4570	0.000	1	109.4570	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5,5]C[5]O)(CH3)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5,5]C[5]O)(CH3)(OH)(H)	H(OC)	109.4770	0.000	1	109.4770	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5,5]N[5]H)(CCHH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5,5]N[5]H)(CCHH)(OH)(H)	H(OC)	109.4680	0.000	1	109.4680	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5,5]N[5]H)(CCHO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5,5]N[5]H)(CCHO)(OH)(H)	H(OC)	112.5785	5.365	4	112.5785	28.785	4	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5,5]N[5]H)(CH3)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5,5]N[5]H)(CH3)(OH)(H)	H(OC)	109.4550	0.000	1	109.4550	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5,5]N[5]H)(CHHO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5,5]N[5]H)(CHHO)(OH)(H)	H(OC)	114.1290	0.000	1	114.1290	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5,5]O[5]H)(CH3)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5,5]O[5]H)(CH3)(OH)(H)	H(OC)	110.6795	1.684	2	110.6795	2.835	2	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5,5]O[5]H)(CHHO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5,5]O[5]H)(CHHO)(OH)(H)	H(OC)	109.4980	0.000	1	109.4980	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5,6]C[5]C)(CH3)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5,6]C[5]C)(CH3)(OH)(H)	H(OC)	109.4810	0.000	1	109.4810	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5,6]C[5]H)(CCHH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5,6]C[5]H)(CCHH)(OH)(H)	H(OC)	107.2210	0.000	1	107.2210	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(OH)(H)	H(OC)	109.4713	0.027	6	109.4713	0.001	6	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5,6]C[5]O)(CH3)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5,6]C[5]O)(CH3)(OH)(H)	H(OC)	106.8500	0.000	1	106.8500	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5,6]C[5]O)(CHHO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5,6]C[5]O)(CHHO)(OH)(H)	H(OC)	110.0530	1.004	3	110.0530	1.008	3	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5,6]O[5]C)(CH3)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5,6]O[5]C)(CH3)(OH)(H)	H(OC)	109.4840	0.000	1	109.4840	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5,6]O[5]H)(CH3)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5,6]O[5]H)(CH3)(OH)(H)	H(OC)	109.4840	0.000	1	109.4840	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5,6a]C[5]C)(CF3)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5,6a]C[5]C)(CF3)(OH)(H)	H(OC)	109.4730	0.000	1	109.4730	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5,6a]O[5]C)(CHHO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5,6a]O[5]C)(CHHO)(OH)(H)	H(OC)	109.4965	0.023	2	109.4965	0.001	2	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5,6a]O[5]H)(CH3)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5,6a]O[5]H)(CH3)(OH)(H)	H(OC)	105.2740	4.273	6	105.2740	18.261	6	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2C)(CCCH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2C)(CCCH)(OH)(H)	H(OC)	109.5240	0.000	1	109.5240	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2C)(CCHH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2C)(CCHH)(OH)(H)	H(OC)	111.0665	2.279	2	111.0665	5.194	2	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2C)(CC[3,5]HH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2C)(CC[3,5]HH)(OH)(H)	H(OC)	109.5030	0.000	1	109.5030	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2Fe)(CC[5]HO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2Fe)(CC[5]HO)(OH)(H)	H(OC)	109.2420	4.108	6	109.2420	16.874	6	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2Fe)(CClHH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2Fe)(CClHH)(OH)(H)	H(OC)	94.1008	0.000	1	94.1008	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2Fe)(CH3)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2Fe)(CH3)(OH)(H)	H(OC)	108.8047	1.192	9	108.8047	1.420	9	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2H)(CCCH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2H)(CCCH)(OH)(H)	H(OC)	109.5870	2.071	5	109.5870	4.289	5	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2H)(CCHH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2H)(CCHH)(OH)(H)	H(OC)	108.9576	2.759	5	108.9576	7.611	5	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2H)(CCHO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2H)(CCHO)(OH)(H)	H(OC)	109.4707	0.031	4	109.4707	0.001	4	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2H)(CC[5]HH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2H)(CC[5]HH)(OH)(H)	H(OC)	109.5160	0.000	1	109.5160	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2H)(CC[5]HO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2H)(CC[5]HO)(OH)(H)	H(OC)	109.4695	0.026	2	109.4695	0.001	2	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2H)(CC[6]HH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2H)(CC[6]HH)(OH)(H)	H(OC)	109.4850	0.000	1	109.4850	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2H)(CC[6a]HH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2H)(CC[6a]HH)(OH)(H)	H(OC)	109.4400	0.000	1	109.4400	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2H)(CH3)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2H)(CH3)(OH)(H)	H(OC)	110.2185	2.071	6	110.2185	4.289	6	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2H)(CHHN)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2H)(CHHN)(OH)(H)	H(OC)	109.4415	0.047	2	109.4415	0.002	2	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2H)(CHHO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2H)(CHHO)(OH)(H)	H(OC)	108.0533	2.451	3	108.0533	6.008	3	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2O)(CCHH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2O)(CCHH)(OH)(H)	H(OC)	109.4640	0.000	1	109.4640	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2O)(CC[3x5]HH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2O)(CC[3x5]HH)(OH)(H)	H(OC)	109.4625	0.013	2	109.4625	0.000	2	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	H(OC)	109.8148	2.301	16	109.8148	5.297	16	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]N[5]C)(CCHH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]N[5]C)(CCHH)(OH)(H)	H(OC)	109.5140	0.000	1	109.5140	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]N[5]C)(CHHO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]N[5]C)(CHHO)(OH)(H)	H(OC)	111.2170	0.000	1	111.2170	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]N[5]H)(CCCH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]N[5]H)(CCCH)(OH)(H)	H(OC)	109.4575	0.022	2	109.4575	0.000	2	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]N[5]H)(CCFF)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]N[5]H)(CCFF)(OH)(H)	H(OC)	109.5190	0.000	1	109.5190	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]N[5]H)(CCHH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]N[5]H)(CCHH)(OH)(H)	H(OC)	108.8425	1.228	4	108.8425	1.507	4	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]N[5]H)(CH3)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]N[5]H)(CH3)(OH)(H)	H(OC)	109.6080	0.828	6	109.6080	0.685	6	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]N[5]H)(CHHI)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]N[5]H)(CHHI)(OH)(H)	H(OC)	109.4910	0.000	1	109.4910	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]N[5]H)(CHHN)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]N[5]H)(CHHN)(OH)(H)	H(OC)	109.4735	0.011	2	109.4735	0.000	2	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]N[5]H)(CHHO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]N[5]H)(CHHO)(OH)(H)	H(OC)	107.3704	1.359	5	107.3704	1.846	5	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]N[5]O)(CH3)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]N[5]O)(CH3)(OH)(H)	H(OC)	111.7090	0.000	1	111.7090	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]C)(CCHH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]C)(CCHH)(OH)(H)	H(OC)	109.5420	0.115	2	109.5420	0.013	2	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]C)(CC[5]HH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]C)(CC[5]HH)(OH)(H)	H(OC)	106.2490	0.000	1	106.2490	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]C)(CHHO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]C)(CHHO)(OH)(H)	H(OC)	109.5160	0.000	1	109.5160	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CC3)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CC3)(OH)(H)	H(OC)	109.3708	2.006	5	109.3708	4.022	5	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CCCH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CCCH)(OH)(H)	H(OC)	109.5020	0.000	1	109.5020	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CCCO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CCCO)(OH)(H)	H(OC)	109.4840	0.038	5	109.4840	0.001	5	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	H(OC)	108.8491	4.041	12	108.8491	16.333	12	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CCHN)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CCHN)(OH)(H)	H(OC)	109.4797	1.591	4	109.4797	2.530	4	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CCHO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CCHO)(OH)(H)	H(OC)	107.2624	3.660	8	107.2624	13.392	8	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CC[3]CH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CC[3]CH)(OH)(H)	H(OC)	109.4670	0.044	3	109.4670	0.002	3	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CC[5]CH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CC[5]CH)(OH)(H)	H(OC)	109.4630	0.000	1	109.4630	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CC[5]CO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CC[5]CO)(OH)(H)	H(OC)	109.4805	0.023	2	109.4805	0.001	2	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CC[5]HO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CC[5]HO)(OH)(H)	H(OC)	109.4527	0.023	6	109.4527	0.001	6	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CC[6a]CH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CC[6a]CH)(OH)(H)	H(OC)	111.2818	3.597	4	111.2818	12.936	4	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CC[6a]HH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CC[6a]HH)(OH)(H)	H(OC)	109.5250	1.178	2	109.5250	1.388	2	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CClCC)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CClCC)(OH)(H)	H(OC)	109.4590	0.000	1	109.4590	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CH3)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CH3)(OH)(H)	H(OC)	104.5315	12.607	6	104.5315	158.932	6	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	H(OC)	108.9302	2.345	41	108.9302	5.498	41	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CHHS)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CHHS)(OH)(H)	H(OC)	100.9480	0.000	1	100.9480	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CN[5a]HH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CN[5a]HH)(OH)(H)	H(OC)	108.6477	1.416	3	108.6477	2.004	3	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]N[5,5]C[5]H)(CCHH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]N[5,5]C[5]H)(CCHH)(OH)(H)	H(OC)	109.4400	0.000	1	109.4400	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]N[5,5a]C[5,5]H)(CH3)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]N[5,5a]C[5,5]H)(CH3)(OH)(H)	H(OC)	102.6520	0.000	1	102.6520	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]N[5]S[5]H)(CCHO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]N[5]S[5]H)(CCHO)(OH)(H)	H(OC)	101.7619	8.914	4	101.7619	79.467	4	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]O[5]2C)(CCHH)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]O[5]2C)(CCHH)(OH)(H)	H(OC)	109.4830	0.000	1	109.4830	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C-4:O-2:H-1:	O-2:	O(CC[5]CH)(H)	C(C[5]Se[5]C[5]H)(CHHO)(OH)(H)	H(OC)	O(CC[5]CH)(H)	C(C[5]Se[5]C[5]H)(CHHO)(OH)(H)	H(OC)	109.4120	0.000	1	109.4120	0.000	1	108.8514	12.156	249	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	O-2:	O(CC[5]2H)(H)	C(C[5]C[5,5]C[5]C)(C[5]C[5]2Fe)(OH)(H)	H(OC)	O(CC[5]2H)(H)	C(C[5]C[5,5]C[5]C)(C[5]C[5]2Fe)(OH)(H)	H(OC)	109.4960	0.000	1	109.4960	0.000	1	108.9171	6.022	24	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	O-2:	O(CC[5]2H)(H)	C(C[5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(OH)(H)	H(OC)	O(CC[5]2H)(H)	C(C[5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(OH)(H)	H(OC)	110.3243	5.220	3	110.3243	27.248	3	108.9171	6.022	24	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	O-2:	O(CC[5]2H)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(OH)(H)	H(OC)	O(CC[5]2H)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(OH)(H)	H(OC)	109.1320	0.000	1	109.1320	0.000	1	108.9171	6.022	24	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	O-2:	O(CC[5]2H)(H)	C(C[5]C[5]2H)2(OH)(H)	H(OC)	O(CC[5]2H)(H)	C(C[5]C[5]2H)2(OH)(H)	H(OC)	109.4950	0.000	1	109.4950	0.000	1	108.9171	6.022	24	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	O-2:	O(CC[5]2H)(H)	C(C[5]C[5]N[5]C)(C[5]C[5]N[5]H)(OH)(H)	H(OC)	O(CC[5]2H)(H)	C(C[5]C[5]N[5]C)(C[5]C[5]N[5]H)(OH)(H)	H(OC)	108.3644	2.430	7	108.3644	5.904	7	108.9171	6.022	24	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	O-2:	O(CC[5]2H)(H)	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]H)(OH)(H)	H(OC)	O(CC[5]2H)(H)	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]H)(OH)(H)	H(OC)	109.4785	0.016	2	109.4785	0.000	2	108.9171	6.022	24	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	O-2:	O(CC[5]2H)(H)	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(OH)(H)	H(OC)	O(CC[5]2H)(H)	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(OH)(H)	H(OC)	108.9207	1.072	4	108.9207	1.150	4	108.9171	6.022	24	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	O-2:	O(CC[5]2H)(H)	C(C[5]C[5]O[5]H)(C[5]C[5]2H)(OH)(H)	H(OC)	O(CC[5]2H)(H)	C(C[5]C[5]O[5]H)(C[5]C[5]2H)(OH)(H)	H(OC)	106.5580	0.000	1	106.5580	0.000	1	108.9171	6.022	24	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	O-2:	O(CC[5]2H)(H)	C(C[5]C[5]O[5]H)2(OH)(H)	H(OC)	O(CC[5]2H)(H)	C(C[5]C[5]O[5]H)2(OH)(H)	H(OC)	110.1130	2.135	3	110.1130	4.557	3	108.9171	6.022	24	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	O-2:	O(CC[5]2H)(H)	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(OH)(H)	H(OC)	O(CC[5]2H)(H)	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(OH)(H)	H(OC)	104.8270	0.000	1	104.8270	0.000	1	108.9171	6.022	24	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C[6]-4:O-2:H-1:	O-2:	O(CC[5]C[6]H)(H)	C(C[5]C[5]2H)(C[6]C[6]2C)(OH)(H)	H(OC)	O(CC[5]C[6]H)(H)	C(C[5]C[5]2H)(C[6]C[6]2C)(OH)(H)	H(OC)	109.4628	0.056	5	109.4628	0.003	5	109.3414	0.144	8	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C[6]-4:O-2:H-1:	O-2:	O(CC[5]C[6]H)(H)	C(C[5]C[5]O[5]H)(C[6]C[6]O[6]C)(OH)(H)	H(OC)	O(CC[5]C[6]H)(H)	C(C[5]C[5]O[5]H)(C[6]C[6]O[6]C)(OH)(H)	H(OC)	109.4770	0.000	1	109.4770	0.000	1	109.3414	0.144	8	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C[6]-4:O-2:H-1:	O-2:	O(CC[5]C[6]H)(H)	C(C[5]C[5]O[5]H)(C[6]C[6]O[6]H)(OH)(H)	H(OC)	O(CC[5]C[6]H)(H)	C(C[5]C[5]O[5]H)(C[6]C[6]O[6]H)(OH)(H)	H(OC)	109.5300	0.000	1	109.5300	0.000	1	109.3414	0.144	8	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:C[6]-4:O-2:H-1:	O-2:	O(CC[5]C[6]H)(H)	C(C[5]C[5]O[5]H)(C[6]S[6]2H)(OH)(H)	H(OC)	O(CC[5]C[6]H)(H)	C(C[5]C[5]O[5]H)(C[6]S[6]2H)(OH)(H)	H(OC)	108.4100	0.000	1	108.4100	0.000	1	109.3414	0.144	8	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[5]-4:P-4:O-2:H-1:	O-2:	O(CC[5]HP)(H)	C(C[5]C[5]N[5]H)(PC[6a]2O)(OH)(H)	H(OC)	O(CC[5]HP)(H)	C(C[5]C[5]N[5]H)(PC[6a]2O)(OH)(H)	H(OC)	109.4930	0.000	1	109.4930	0.000	1	109.4930	0.000	1	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6,6]-4:C-4:O-2:H-1:	O-2:	O(CC[6,6]CH)(H)	C(C[6,6]C[3x6]C[6,6]H)(CCHH)(OH)(H)	H(OC)	O(CC[6,6]CH)(H)	C(C[6,6]C[3x6]C[6,6]H)(CCHH)(OH)(H)	H(OC)	109.9468	3.925	5	109.9468	15.407	5	109.6806	6.228	11	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6,6]-4:C-4:O-2:H-1:	O-2:	O(CC[6,6]CH)(H)	C(C[6,6]C[3x6]C[6]2)(CH3)(OH)(H)	H(OC)	O(CC[6,6]CH)(H)	C(C[6,6]C[3x6]C[6]2)(CH3)(OH)(H)	H(OC)	109.4648	0.031	5	109.4648	0.001	5	109.6806	6.228	11	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6,6]-4:C-4:O-2:H-1:	O-2:	O(CC[6,6]CH)(H)	C(C[6,6]C[4x6]C[6,6]H)(CH3)(OH)(H)	H(OC)	O(CC[6,6]CH)(H)	C(C[6,6]C[4x6]C[6,6]H)(CH3)(OH)(H)	H(OC)	109.4290	0.000	1	109.4290	0.000	1	109.6806	6.228	11	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6,6]-4:C[5]-4:O-2:H-1:	O-2:	O(CC[6,6]C[5]H)(H)	C(C[6,6]N[3x6]P[3x6]H)(C[5]C[5]2Fe)(OH)(H)	H(OC)	O(CC[6,6]C[5]H)(H)	C(C[6,6]N[3x6]P[3x6]H)(C[5]C[5]2Fe)(OH)(H)	H(OC)	105.3620	0.000	1	105.3620	0.000	1	105.3620	0.000	1	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[5,6]C[6]C)(CCHH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[5,6]C[6]C)(CCHH)(OH)(H)	H(OC)	107.0457	1.966	4	107.0457	3.867	4	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[5,6]C[6]H)(CCHH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[5,6]C[6]H)(CCHH)(OH)(H)	H(OC)	121.6105	4.341	2	121.6105	18.844	2	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[5,6]N[6]H)(CHHO)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[5,6]N[6]H)(CHHO)(OH)(H)	H(OC)	111.6331	6.162	18	111.6331	37.964	18	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[5,6]O[6]H)(CH3)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[5,6]O[6]H)(CH3)(OH)(H)	H(OC)	108.1830	0.000	1	108.1830	0.000	1	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6,6]C[6]C)(CCHH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6,6]C[6]C)(CCHH)(OH)(H)	H(OC)	109.4710	0.000	1	109.4710	0.000	1	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6,6]C[6]C)(CC[4]HH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6,6]C[6]C)(CC[4]HH)(OH)(H)	H(OC)	109.5000	0.000	1	109.5000	0.000	1	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6,6]C[6]H)(CH3)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6,6]C[6]H)(CH3)(OH)(H)	H(OC)	109.4607	0.073	3	109.4607	0.005	3	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6,6a]C[6]H)(CH3)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6,6a]C[6]H)(CH3)(OH)(H)	H(OC)	109.3270	0.000	1	109.3270	0.000	1	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2C)(CCHH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2C)(CCHH)(OH)(H)	H(OC)	109.4750	0.000	1	109.4750	0.000	1	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2C)(CC[6]HO)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2C)(CC[6]HO)(OH)(H)	H(OC)	103.9840	0.000	1	103.9840	0.000	1	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2C)(CClHH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2C)(CClHH)(OH)(H)	H(OC)	107.2170	0.000	1	107.2170	0.000	1	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2C)(CH3)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2C)(CH3)(OH)(H)	H(OC)	108.0563	1.764	6	108.0563	3.111	6	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2C)(CHHO)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2C)(CHHO)(OH)(H)	H(OC)	109.8023	0.575	4	109.8023	0.331	4	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2Cr)(CH3)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2Cr)(CH3)(OH)(H)	H(OC)	109.7780	0.000	1	109.7780	0.000	1	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CC3)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CC3)(OH)(H)	H(OC)	109.4555	0.018	2	109.4555	0.000	2	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CCCH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CCCH)(OH)(H)	H(OC)	106.7873	1.941	8	106.7873	3.769	8	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CCHH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CCHH)(OH)(H)	H(OC)	103.8062	5.342	7	103.8062	28.540	7	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CCHN)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CCHN)(OH)(H)	H(OC)	109.5560	0.000	1	109.5560	0.000	1	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[5,5]HH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[5,5]HH)(OH)(H)	H(OC)	109.4750	0.000	1	109.4750	0.000	1	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[5]CH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[5]CH)(OH)(H)	H(OC)	109.4530	0.017	2	109.4530	0.000	2	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[5]FF)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[5]FF)(OH)(H)	H(OC)	109.4895	0.016	2	109.4895	0.000	2	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[5]HH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[5]HH)(OH)(H)	H(OC)	109.4820	0.018	2	109.4820	0.000	2	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[6]HH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[6]HH)(OH)(H)	H(OC)	109.5240	0.000	2	109.5240	0.000	2	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[6]HO)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[6]HO)(OH)(H)	H(OC)	109.7698	3.038	32	109.7698	9.230	32	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[6a]2H)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[6a]2H)(OH)(H)	H(OC)	109.0870	0.000	1	109.0870	0.000	1	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[6a]CH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[6a]CH)(OH)(H)	H(OC)	109.4400	0.000	1	109.4400	0.000	1	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[6a]HO)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[6a]HO)(OH)(H)	H(OC)	109.4690	0.000	1	109.4690	0.000	1	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CH3)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CH3)(OH)(H)	H(OC)	111.1800	2.954	3	111.1800	8.726	3	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CHHN)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2H)(CHHN)(OH)(H)	H(OC)	107.1880	0.000	1	107.1880	0.000	1	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2Ru)(CH3)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2Ru)(CH3)(OH)(H)	H(OC)	109.4360	0.059	6	109.4360	0.003	6	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]2S)(CCCH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]2S)(CCCH)(OH)(H)	H(OC)	109.5110	0.000	1	109.5110	0.000	1	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]N[6]H)(CCCH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]N[6]H)(CCCH)(OH)(H)	H(OC)	109.4830	0.020	3	109.4830	0.000	3	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]N[6]H)(CCCO)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]N[6]H)(CCCO)(OH)(H)	H(OC)	109.8260	0.000	1	109.8260	0.000	1	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]N[6]H)(CCHH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]N[6]H)(CCHH)(OH)(H)	H(OC)	109.4720	0.000	1	109.4720	0.000	1	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]N[6]H)(CCHO)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]N[6]H)(CCHO)(OH)(H)	H(OC)	108.2515	1.419	2	108.2515	2.014	2	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]N[6]H)(CH3)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]N[6]H)(CH3)(OH)(H)	H(OC)	107.1000	0.000	1	107.1000	0.000	1	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]O[6]C)(CCHH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]O[6]C)(CCHH)(OH)(H)	H(OC)	109.4710	0.035	4	109.4710	0.001	4	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]O[6]C)(CHHO)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]O[6]C)(CHHO)(OH)(H)	H(OC)	104.3140	0.000	1	104.3140	0.000	1	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]O[6]H)(CCCO)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]O[6]H)(CCCO)(OH)(H)	H(OC)	109.5060	0.000	1	109.5060	0.000	1	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]O[6]H)(CCHH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]O[6]H)(CCHH)(OH)(H)	H(OC)	108.4570	3.154	3	108.4570	9.949	3	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]O[6]H)(CCHO)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]O[6]H)(CCHO)(OH)(H)	H(OC)	109.2480	0.379	2	109.2480	0.144	2	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]O[6]H)(CC[5]HH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]O[6]H)(CC[5]HH)(OH)(H)	H(OC)	109.4820	0.052	2	109.4820	0.003	2	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]O[6]H)(CC[6]CH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]O[6]H)(CC[6]CH)(OH)(H)	H(OC)	115.5090	0.000	1	115.5090	0.000	1	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]O[6]H)(CC[6a]ClH)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]O[6]H)(CC[6a]ClH)(OH)(H)	H(OC)	109.4460	0.000	1	109.4460	0.000	1	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]O[6]H)(CC[6a]HO)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]O[6]H)(CC[6a]HO)(OH)(H)	H(OC)	109.4630	0.000	1	109.4630	0.000	1	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]O[6]H)(CHHN)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]O[6]H)(CHHN)(OH)(H)	H(OC)	107.6644	4.649	6	107.6644	21.612	6	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]O[6]H)(CHHO)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]O[6]H)(CHHO)(OH)(H)	H(OC)	109.4052	0.158	5	109.4052	0.025	5	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C-4:O-2:H-1:	O-2:	O(CC[6]CH)(H)	C(C[6]C[6]O[6]O)(CCHO)(OH)(H)	H(OC)	O(CC[6]CH)(H)	C(C[6]C[6]O[6]O)(CCHO)(OH)(H)	H(OC)	106.0900	0.000	1	106.0900	0.000	1	109.2554	14.208	154	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C[5]-4:O-2:H-1:	O-2:	O(CC[5]C[6]H)(H)	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(OH)(H)	H(OC)	O(CC[5]C[6]H)(H)	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(OH)(H)	H(OC)	109.9250	0.000	1	109.9250	0.000	1	109.9250	0.000	1	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C[6]-4:O-2:H-1:	O-2:	O(CC[6]2H)(H)	C(C[6]C[3,6]C[6]H)(C[6]C[6]2H)(OH)(H)	H(OC)	O(CC[6]2H)(H)	C(C[6]C[3,6]C[6]H)(C[6]C[6]2H)(OH)(H)	H(OC)	92.2003	0.000	1	92.2003	0.000	1	106.6109	49.841	6	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C[6]-4:O-2:H-1:	O-2:	O(CC[6]2H)(H)	C(C[6]C[5,6]C[6]H)(C[6]C[6]2H)(OH)(H)	H(OC)	O(CC[6]2H)(H)	C(C[6]C[5,6]C[6]H)(C[6]C[6]2H)(OH)(H)	H(OC)	109.4730	0.000	1	109.4730	0.000	1	106.6109	49.841	6	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C[6]-4:O-2:H-1:	O-2:	O(CC[6]2H)(H)	C(C[6]C[6]2C)(C[6]C[6]2H)(OH)(H)	H(OC)	O(CC[6]2H)(H)	C(C[6]C[6]2C)(C[6]C[6]2H)(OH)(H)	H(OC)	109.4800	0.000	1	109.4800	0.000	1	106.6109	49.841	6	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C[6]-4:O-2:H-1:	O-2:	O(CC[6]2H)(H)	C(C[6]C[6]2C)2(OH)(H)	H(OC)	O(CC[6]2H)(H)	C(C[6]C[6]2C)2(OH)(H)	H(OC)	109.5550	0.000	1	109.5550	0.000	1	106.6109	49.841	6	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C[6]-4:O-2:H-1:	O-2:	O(CC[6]2H)(H)	C(C[6]C[6]2H)2(OH)(H)	H(OC)	O(CC[6]2H)(H)	C(C[6]C[6]2H)2(OH)(H)	H(OC)	109.4950	0.000	1	109.4950	0.000	1	106.6109	49.841	6	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:C[6]-4:O-2:H-1:	O-2:	O(CC[6]2H)(H)	C(C[6]C[6]N[6]H)(C[6]C[6]2H)(OH)(H)	H(OC)	O(CC[6]2H)(H)	C(C[6]C[6]N[6]H)(C[6]C[6]2H)(OH)(H)	H(OC)	109.4620	0.000	1	109.4620	0.000	1	106.6109	49.841	6	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	C[6]-4:P-4:O-2:H-1:	O-2:	O(CC[6]HP)(H)	C(C[6]C[6,6a]C[6]H)(PO3)(OH)(H)	H(OC)	O(CC[6]HP)(H)	C(C[6]C[6,6a]C[6]H)(PO3)(OH)(H)	H(OC)	109.4770	0.000	1	109.4770	0.000	1	109.4770	0.000	1	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	N-4:C-4:O-2:H-1:	O-2:	O(CCHN)(H)	C(NCoCH)(CHHN)(OH)(H)	H(OC)	O(CCHN)(H)	C(NCoCH)(CHHN)(OH)(H)	H(OC)	109.5010	0.000	1	109.5010	0.000	1	109.5010	0.000	1	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	P-4:C-4:O-2:H-1:	O-2:	O(CCHP)(H)	C(PC[6a]2O)(CCHH)(OH)(H)	H(OC)	O(CCHP)(H)	C(PC[6a]2O)(CCHH)(OH)(H)	H(OC)	105.1030	0.000	1	105.1030	0.000	1	107.3070	4.801	3	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	P-4:C-4:O-2:H-1:	O-2:	O(CCHP)(H)	C(PC[6a]2Pd)(CCHH)(OH)(H)	H(OC)	O(CCHP)(H)	C(PC[6a]2Pd)(CCHH)(OH)(H)	H(OC)	109.4850	0.000	1	109.4850	0.000	1	107.3070	4.801	3	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	P-4:C-4:O-2:H-1:	O-2:	O(CCHP)(H)	C(PC[6a]OO)(CCCH)(OH)(H)	H(OC)	O(CCHP)(H)	C(PC[6a]OO)(CCCH)(OH)(H)	H(OC)	107.3330	0.000	1	107.3330	0.000	1	107.3070	4.801	3	109.0709	10.919	1775	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:2:	2:	C-4:H-1:	C-4:C-4:C-2:O-2:	O-2:	O(CC3)(H)	C(CCHH)(CCHN)(CC)(OH)	H(OC)	O(CC3)(H)	C(CCHH)(CCHN)(CC)(OH)	H(OC)	109.5085	0.005	2	109.5085	0.000	2	108.8007	2.814	52	109.1658	3.651	75	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:2:	2:	C-4:H-1:	C-4:C-4:C-2:O-2:	O-2:	O(CC3)(H)	C(CCHH)(CH3)(CC)(OH)	H(OC)	O(CC3)(H)	C(CCHH)(CH3)(CC)(OH)	H(OC)	108.3565	1.114	2	108.3565	1.240	2	108.8007	2.814	52	109.1658	3.651	75	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:2:	2:	C-4:H-1:	C-4:C-4:C-2:O-2:	O-2:	O(CC3)(H)	C(CCHN)(CF3)(CC)(OH)	H(OC)	O(CC3)(H)	C(CCHN)(CF3)(CC)(OH)	H(OC)	109.4200	0.030	2	109.4200	0.001	2	108.8007	2.814	52	109.1658	3.651	75	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:2:	2:	C-4:H-1:	C-4:C-4:C-2:O-2:	O-2:	O(CC3)(H)	C(CH3)2(CC)(OH)	H(OC)	O(CC3)(H)	C(CH3)2(CC)(OH)	H(OC)	108.7623	1.764	46	108.7623	3.112	46	108.8007	2.814	52	109.1658	3.651	75	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:2:	2:	C-4:H-1:	C-4:C-4:O-2:O-2:	O-2:	O(CCCO)(H)	C(CCFF)(CF3)(OH)2	H(OC)	O(CCCO)(H)	C(CCFF)(CF3)(OH)2	H(OC)	109.8290	2.745	2	109.8290	7.535	2	110.2976	6.669	15	109.1658	3.651	75	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:2:	2:	C-4:H-1:	C-4:C-4:O-2:O-2:	O-2:	O(CCCO)(H)	C(CCHH)(CF3)(OC)(OH)	H(OC)	O(CCCO)(H)	C(CCHH)(CF3)(OC)(OH)	H(OC)	104.9470	0.000	1	104.9470	0.000	1	110.2976	6.669	15	109.1658	3.651	75	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:2:	2:	C-4:H-1:	C-4:C-4:O-2:O-2:	O-2:	O(CCCO)(H)	C(CCHN)(CF3)(OH)2	H(OC)	O(CCCO)(H)	C(CCHN)(CF3)(OH)2	H(OC)	109.4755	0.011	2	109.4755	0.000	2	110.2976	6.669	15	109.1658	3.651	75	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:2:	2:	C-4:H-1:	C-4:C-4:O-2:O-2:	O-2:	O(CCCO)(H)	C(CC[6a]FF)(CF3)(OH)2	H(OC)	O(CCCO)(H)	C(CC[6a]FF)(CF3)(OH)2	H(OC)	112.9147	1.997	4	112.9147	3.990	4	110.2976	6.669	15	109.1658	3.651	75	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:2:	2:	C-4:H-1:	C-4:C-4:O-2:O-2:	O-2:	O(CCCO)(H)	C(CF3)2(OCo)(OH)	H(OC)	O(CCCO)(H)	C(CF3)2(OCo)(OH)	H(OC)	110.0833	2.195	4	110.0833	4.817	4	110.2976	6.669	15	109.1658	3.651	75	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:2:	2:	C-4:H-1:	C-4:C-4:O-2:O-2:	O-2:	O(CCCO)(H)	C(CFHH)(CHHO)(OH)2	H(OC)	O(CCCO)(H)	C(CFHH)(CHHO)(OH)2	H(OC)	109.4580	0.011	2	109.4580	0.000	2	110.2976	6.669	15	109.1658	3.651	75	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:2:	2:	C-4:H-1:	C-4:P-4:C-2:O-2:	O-2:	O(CCCP)(H)	C(CH3)(PO3)(CC)(OH)	H(OC)	O(CCCP)(H)	C(CH3)(PO3)(CC)(OH)	H(OC)	109.4520	0.000	1	109.4520	0.000	1	109.4520	0.000	1	109.1658	3.651	75	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:2:	2:	C-4:H-1:	C[3]-4:C-4:C-2:O-2:	O-2:	O(CC[3]CC)(H)	C(C[3]C[3]2H)(CC3)(CC)(OH)	H(OC)	O(CC[3]CC)(H)	C(C[3]C[3]2H)(CC3)(CC)(OH)	H(OC)	109.4590	0.000	1	109.4590	0.000	1	109.4703	0.000	3	109.1658	3.651	75	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:2:	2:	C-4:H-1:	C[3]-4:C-4:C-2:O-2:	O-2:	O(CC[3]CC)(H)	C(C[3]C[3]2H)(CCCH)(CC)(OH)	H(OC)	O(CC[3]CC)(H)	C(C[3]C[3]2H)(CCCH)(CC)(OH)	H(OC)	109.4760	0.008	2	109.4760	0.000	2	109.4703	0.000	3	109.1658	3.651	75	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:2:	2:	C-4:H-1:	C[5]-4:C-4:C-2:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(CH3)(CC)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(CH3)(CC)(OH)	H(OC)	107.4160	0.000	1	107.4160	0.000	1	107.4160	0.000	1	109.1658	3.651	75	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:2:	2:	C-4:H-1:	C[5]-4:C-4:O-2:O-2:	O-2:	O(CC[5]CO)(H)	C(C[5]C[5]O[5]H)(CF3)(OH)2	H(OC)	O(CC[5]CO)(H)	C(C[5]C[5]O[5]H)(CF3)(OH)2	H(OC)	110.3175	0.991	2	110.3175	0.981	2	110.3175	0.981	2	109.1658	3.651	75	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:2:2:	2:	C-4:H-1:	C[6]-4:C[6]-4:C-2:O-2:	O-2:	O(CC[6]2C)(H)	C(C[6]C[6]2H)2(CN)(OH)	H(OC)	O(CC[6]2C)(H)	C(C[6]C[6]2H)2(CN)(OH)	H(OC)	109.4260	0.000	1	109.4260	0.000	1	109.4260	0.000	1	109.1658	3.651	75	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CBrCC)(CH3)(COO)(OH)	H(OC)	O(CC3)(H)	C(CBrCC)(CH3)(COO)(OH)	H(OC)	109.4195	0.004	2	109.4195	0.000	2	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CBrCH)(CCHO)(COO)(OH)	H(OC)	O(CC3)(H)	C(CBrCH)(CCHO)(COO)(OH)	H(OC)	107.3620	0.000	1	107.3620	0.000	1	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CC3)(CH3)(CCH)(OH)	H(OC)	O(CC3)(H)	C(CC3)(CH3)(CCH)(OH)	H(OC)	109.4550	0.000	1	109.4550	0.000	1	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CCCH)(CCHH)(CCH)(OH)	H(OC)	O(CC3)(H)	C(CCCH)(CCHH)(CCH)(OH)	H(OC)	105.1400	0.000	1	105.1400	0.000	1	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CCCH)(CCHH)(COO)(OH)	H(OC)	O(CC3)(H)	C(CCCH)(CCHH)(COO)(OH)	H(OC)	109.0063	0.867	3	109.0063	0.752	3	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CCCH)(CH3)(CCO)(OH)	H(OC)	O(CC3)(H)	C(CCCH)(CH3)(CCO)(OH)	H(OC)	110.4590	0.000	1	110.4590	0.000	1	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CCCH)(CH3)(COO)(OH)	H(OC)	O(CC3)(H)	C(CCCH)(CH3)(COO)(OH)	H(OC)	107.7303	4.709	3	107.7303	22.170	3	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CCCN)(CH3)(CCC)(OH)	H(OC)	O(CC3)(H)	C(CCCN)(CH3)(CCC)(OH)	H(OC)	109.4790	0.000	1	109.4790	0.000	1	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CCCO)(CF3)(COO)(OH)	H(OC)	O(CC3)(H)	C(CCCO)(CF3)(COO)(OH)	H(OC)	109.5745	3.245	2	109.5745	10.529	2	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CCHH)(CCHO)(COO)(OH)	H(OC)	O(CC3)(H)	C(CCHH)(CCHO)(COO)(OH)	H(OC)	111.0060	0.000	1	111.0060	0.000	1	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CCHH)(CF3)(CCH)(OH)	H(OC)	O(CC3)(H)	C(CCHH)(CF3)(CCH)(OH)	H(OC)	106.0025	4.938	2	106.0025	24.381	2	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CCHH)(CF3)(COO)(OH)	H(OC)	O(CC3)(H)	C(CCHH)(CF3)(COO)(OH)	H(OC)	110.1933	1.238	4	110.1933	1.533	4	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CCHH)(CFFH)(COO)(OH)	H(OC)	O(CC3)(H)	C(CCHH)(CFFH)(COO)(OH)	H(OC)	109.4630	0.000	1	109.4630	0.000	1	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CCHH)(CH3)(CCH)(OH)	H(OC)	O(CC3)(H)	C(CCHH)(CH3)(CCH)(OH)	H(OC)	109.8100	2.049	8	109.8100	4.198	8	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CCHH)2(CCC)(OH)	H(OC)	O(CC3)(H)	C(CCHH)2(CCC)(OH)	H(OC)	109.5070	0.000	1	109.5070	0.000	1	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CCHH)2(COO)(OH)	H(OC)	O(CC3)(H)	C(CCHH)2(COO)(OH)	H(OC)	108.9282	2.816	32	108.9282	7.928	32	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CCHN)(CH3)(CCC)(OH)	H(OC)	O(CC3)(H)	C(CCHN)(CH3)(CCC)(OH)	H(OC)	109.8160	0.000	2	109.8160	0.000	2	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CCHO)(CH3)(CCH)(OH)	H(OC)	O(CC3)(H)	C(CCHO)(CH3)(CCH)(OH)	H(OC)	109.4745	0.018	2	109.4745	0.000	2	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CCHO)(CH3)(CNO)(OH)	H(OC)	O(CC3)(H)	C(CCHO)(CH3)(CNO)(OH)	H(OC)	109.0030	0.000	1	109.0030	0.000	1	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[3]HO)(CH3)(CCC)(OH)	H(OC)	O(CC3)(H)	C(CC[3]HO)(CH3)(CCC)(OH)	H(OC)	109.4390	0.000	1	109.4390	0.000	1	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[5]HH)(CCCH)(COO)(OH)	H(OC)	O(CC3)(H)	C(CC[5]HH)(CCCH)(COO)(OH)	H(OC)	113.5780	0.000	1	113.5780	0.000	1	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[5]HH)(CF3)(COO)(OH)	H(OC)	O(CC3)(H)	C(CC[5]HH)(CF3)(COO)(OH)	H(OC)	109.4770	0.000	1	109.4770	0.000	1	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[5]HO)(CH3)(CCO)(OH)	H(OC)	O(CC3)(H)	C(CC[5]HO)(CH3)(CCO)(OH)	H(OC)	109.5020	0.075	4	109.5020	0.006	4	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[6]HH)(CF3)(COO)(OH)	H(OC)	O(CC3)(H)	C(CC[6]HH)(CF3)(COO)(OH)	H(OC)	107.6900	0.000	1	107.6900	0.000	1	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[6a]BrH)(CC[5a]HH)(COO)(OH)	H(OC)	O(CC3)(H)	C(CC[6a]BrH)(CC[5a]HH)(COO)(OH)	H(OC)	109.4580	0.000	1	109.4580	0.000	1	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[6a]CH)(CCHH)(COO)(OH)	H(OC)	O(CC3)(H)	C(CC[6a]CH)(CCHH)(COO)(OH)	H(OC)	109.4903	0.050	3	109.4903	0.002	3	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[6a]CH)(CH3)(COO)(OH)	H(OC)	O(CC3)(H)	C(CC[6a]CH)(CH3)(COO)(OH)	H(OC)	109.7715	3.143	2	109.7715	9.879	2	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[6a]HH)(CCHH)(COO)(OH)	H(OC)	O(CC3)(H)	C(CC[6a]HH)(CCHH)(COO)(OH)	H(OC)	109.4805	0.021	2	109.4805	0.000	2	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[6a]HH)(CCHN)(COO)(OH)	H(OC)	O(CC3)(H)	C(CC[6a]HH)(CCHN)(COO)(OH)	H(OC)	109.4550	0.000	1	109.4550	0.000	1	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[6a]HH)(CC[6a]HO)(COO)(OH)	H(OC)	O(CC3)(H)	C(CC[6a]HH)(CC[6a]HO)(COO)(OH)	H(OC)	106.8320	0.653	2	106.8320	0.427	2	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[6a]HH)(CH3)(CCO)(OH)	H(OC)	O(CC3)(H)	C(CC[6a]HH)(CH3)(CCO)(OH)	H(OC)	106.8810	0.000	1	106.8810	0.000	1	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[6a]HN)(CH3)(COO)(OH)	H(OC)	O(CC3)(H)	C(CC[6a]HN)(CH3)(COO)(OH)	H(OC)	109.4900	0.000	1	109.4900	0.000	1	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[6a]HO)(CBrCH)(COO)(OH)	H(OC)	O(CC3)(H)	C(CC[6a]HO)(CBrCH)(COO)(OH)	H(OC)	108.3300	0.000	1	108.3300	0.000	1	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[6a]HO)(CCHH)(CCH)(OH)	H(OC)	O(CC3)(H)	C(CC[6a]HO)(CCHH)(CCH)(OH)	H(OC)	109.4735	0.019	2	109.4735	0.000	2	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CC[6a]HO)(CH3)(COS)(OH)	H(OC)	O(CC3)(H)	C(CC[6a]HO)(CH3)(COS)(OH)	H(OC)	109.5700	0.000	1	109.5700	0.000	1	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CClCH)(CH3)(COO)(OH)	H(OC)	O(CC3)(H)	C(CClCH)(CH3)(COO)(OH)	H(OC)	106.4530	0.000	1	106.4530	0.000	1	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CClHH)(CH3)(CNO)(OH)	H(OC)	O(CC3)(H)	C(CClHH)(CH3)(CNO)(OH)	H(OC)	110.5270	0.000	1	110.5270	0.000	1	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CF3)(CH3)(COO)(OH)	H(OC)	O(CC3)(H)	C(CF3)(CH3)(COO)(OH)	H(OC)	111.2305	1.336	2	111.2305	1.784	2	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CF3)2(CCH)(OH)	H(OC)	O(CC3)(H)	C(CF3)2(CCH)(OH)	H(OC)	112.9230	0.000	1	112.9230	0.000	1	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CF3)2(COO)(OH)	H(OC)	O(CC3)(H)	C(CF3)2(COO)(OH)	H(OC)	109.4570	0.000	1	109.4570	0.000	1	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CH3)2(CCC)(OH)	H(OC)	O(CC3)(H)	C(CH3)2(CCC)(OH)	H(OC)	111.0284	2.599	5	111.0284	6.755	5	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CH3)2(CCH)(OH)	H(OC)	O(CC3)(H)	C(CH3)2(CCH)(OH)	H(OC)	109.4744	0.032	5	109.4744	0.001	5	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CH3)2(CCO)(OH)	H(OC)	O(CC3)(H)	C(CH3)2(CCO)(OH)	H(OC)	108.9630	1.250	10	108.9630	1.564	10	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CHHN)(CH3)(CCH)(OH)	H(OC)	O(CC3)(H)	C(CHHN)(CH3)(CCH)(OH)	H(OC)	109.4010	0.000	1	109.4010	0.000	1	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CHHO)(CH3)(CCC)(OH)	H(OC)	O(CC3)(H)	C(CHHO)(CH3)(CCC)(OH)	H(OC)	103.2000	0.000	1	103.2000	0.000	1	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CHHS)(CH3)(CNO)(OH)	H(OC)	O(CC3)(H)	C(CHHS)(CH3)(CNO)(OH)	H(OC)	108.0504	2.771	5	108.0504	7.676	5	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:O-2:	O-2:	O(CC3)(H)	C(CHOO)(CH3)(COO)(OH)	H(OC)	O(CC3)(H)	C(CHOO)(CH3)(COO)(OH)	H(OC)	107.6545	1.189	2	107.6545	1.413	2	109.1295	5.041	129	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:Si-4:C-3:O-2:	O-2:	O(CSiCC)(H)	C(CCCH)(SiC3)(COO)(OH)	H(OC)	O(CSiCC)(H)	C(CCCH)(SiC3)(COO)(OH)	H(OC)	109.5050	0.000	1	109.5050	0.000	1	109.4370	0.009	2	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:Si-4:C-3:O-2:	O-2:	O(CSiCC)(H)	C(CCHH)(SiC3)(CHO)(OH)	H(OC)	O(CSiCC)(H)	C(CCHH)(SiC3)(CHO)(OH)	H(OC)	109.3690	0.000	1	109.3690	0.000	1	109.4370	0.009	2	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C[3]-4:C[3]-4:C-3:O-2:	O-2:	O(CC[3]2C)(H)	C(C[3]C[3]2H)2(COO)(OH)	H(OC)	O(CC[3]2C)(H)	C(C[3]C[3]2H)2(COO)(OH)	H(OC)	109.4850	0.000	1	109.4850	0.000	1	109.4850	0.000	1	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C[3x6]-4:C[3x6]-4:C[6a]-3:O-2:	O-2:	O(CC[3x6]2C[6a])(H)	C(C[3x6]C[6,6]3)2(C[6a]C[6a]2)(OH)	H(OC)	O(CC[3x6]2C[6a])(H)	C(C[3x6]C[6,6]3)2(C[6a]C[6a]2)(OH)	H(OC)	92.7899	0.000	1	92.7899	0.000	1	92.7899	0.000	1	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C[5]-4:C-4:C-3:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(OH)	H(OC)	109.4980	0.059	2	109.4980	0.004	2	109.0876	3.497	11	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C[5]-4:C-4:C-3:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]2H)(CBrCH)(COO)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]2H)(CBrCH)(COO)(OH)	H(OC)	109.4600	0.000	1	109.4600	0.000	1	109.0876	3.497	11	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C[5]-4:C-4:C-3:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]2H)(CH3)(COO)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]2H)(CH3)(COO)(OH)	H(OC)	108.2880	0.000	1	108.2880	0.000	1	109.0876	3.497	11	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C[5]-4:C-4:C-3:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]2H)(CHHO)(CCO)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]2H)(CHHO)(CCO)(OH)	H(OC)	109.4585	0.066	2	109.4585	0.004	2	109.0876	3.497	11	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C[5]-4:C-4:C-3:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(CCHH)(CCH)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(CCHH)(CCH)(OH)	H(OC)	109.4540	0.000	1	109.4540	0.000	1	109.0876	3.497	11	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C[5]-4:C-4:C-3:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(CH3)(COO)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(CH3)(COO)(OH)	H(OC)	109.3150	0.000	1	109.3150	0.000	1	109.0876	3.497	11	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C[5]-4:C-4:C-3:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(CHHN)(COO)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(CHHN)(COO)(OH)	H(OC)	106.4035	2.395	2	106.4035	5.736	2	109.0876	3.497	11	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C[5]-4:C-4:C-3:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]S[5]S)(CH3)(CCO)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]S[5]S)(CH3)(CCO)(OH)	H(OC)	112.7270	0.000	1	112.7270	0.000	1	109.0876	3.497	11	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C[6,6]-4:C-4:C-3:O-2:	O-2:	O(CC[6,6]CC)(H)	C(C[6,6]C[6,6]2H)(CH3)(COO)(OH)	H(OC)	O(CC[6,6]CC)(H)	C(C[6,6]C[6,6]2H)(CH3)(COO)(OH)	H(OC)	109.4690	0.014	2	109.4690	0.000	2	109.4690	0.000	2	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C[6]-4:C-4:C-3:O-2:	O-2:	O(CC[6]CC)(H)	C(C[6]C[5a,6]C[6]H)(CF3)(COO)(OH)	H(OC)	O(CC[6]CC)(H)	C(C[6]C[5a,6]C[6]H)(CF3)(COO)(OH)	H(OC)	106.0520	0.000	1	106.0520	0.000	1	109.5287	32.073	17	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C[6]-4:C-4:C-3:O-2:	O-2:	O(CC[6]CC)(H)	C(C[6]C[6]2H)(CC[6]CO)(COO)(OH)	H(OC)	O(CC[6]CC)(H)	C(C[6]C[6]2H)(CC[6]CO)(COO)(OH)	H(OC)	109.4745	0.012	2	109.4745	0.000	2	109.5287	32.073	17	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C[6]-4:C-4:C-3:O-2:	O-2:	O(CC[6]CC)(H)	C(C[6]C[6]2H)(CF3)(COO)(OH)	H(OC)	O(CC[6]CC)(H)	C(C[6]C[6]2H)(CF3)(COO)(OH)	H(OC)	110.4338	11.145	5	110.4338	124.214	5	109.5287	32.073	17	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C[6]-4:C-4:C-3:O-2:	O-2:	O(CC[6]CC)(H)	C(C[6]C[6]2H)(CHHO)(COO)(OH)	H(OC)	O(CC[6]CC)(H)	C(C[6]C[6]2H)(CHHO)(COO)(OH)	H(OC)	109.4620	0.000	1	109.4620	0.000	1	109.5287	32.073	17	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C[6]-4:C-4:C-3:O-2:	O-2:	O(CC[6]CC)(H)	C(C[6]C[6]N[6]H)(CH3)(CCO)(OH)	H(OC)	O(CC[6]CC)(H)	C(C[6]C[6]N[6]H)(CH3)(CCO)(OH)	H(OC)	109.3390	0.000	1	109.3390	0.000	1	109.5287	32.073	17	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C[6]-4:C-4:C-3:O-2:	O-2:	O(CC[6]CC)(H)	C(C[6]C[6]O[6]H)(CH3)(CCC)(OH)	H(OC)	O(CC[6]CC)(H)	C(C[6]C[6]O[6]H)(CH3)(CCC)(OH)	H(OC)	109.4103	0.016	3	109.4103	0.000	3	109.5287	32.073	17	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C[6]-4:C-4:C-3:O-2:	O-2:	O(CC[6]CC)(H)	C(C[6]C[6]O[6]H)(CH3)(CCH)(OH)	H(OC)	O(CC[6]CC)(H)	C(C[6]C[6]O[6]H)(CH3)(CCH)(OH)	H(OC)	109.4462	0.046	4	109.4462	0.002	4	109.5287	32.073	17	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C[6]-4:C[6]-4:C-3:O-2:	O-2:	O(CC[6]2C)(H)	C(C[6]C[6]2H)2(COO)(OH)	H(OC)	O(CC[6]2C)(H)	C(C[6]C[6]2H)2(COO)(OH)	H(OC)	109.5070	0.000	1	109.5070	0.000	1	109.5070	0.000	1	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C[6]-4:C[6]-4:C[6a]-3:O-2:	O-2:	O(CC[6a]C[6]2)(H)	C(C[6]C[6]2Cr)2(C[6a]C[6a]2)(OH)	H(OC)	O(CC[6a]C[6]2)(H)	C(C[6]C[6]2Cr)2(C[6a]C[6a]2)(OH)	H(OC)	112.7120	4.182	2	112.7120	17.488	2	112.7120	17.488	2	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	P-4:C-4:C-3:O-2:	O-2:	O(CCCP)(H)	C(PCOO)(CH3)(CNO)(OH)	H(OC)	O(CCCP)(H)	C(PCOO)(CH3)(CNO)(OH)	H(OC)	108.9850	0.000	1	108.9850	0.000	1	108.5685	0.347	2	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	P-4:C-4:C-3:O-2:	O-2:	O(CCCP)(H)	C(PCOO)(CH3)(COO)(OH)	H(OC)	O(CCCP)(H)	C(PCOO)(CH3)(COO)(OH)	H(OC)	108.1520	0.000	1	108.1520	0.000	1	108.5685	0.347	2	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	Si-4:C-4:C-3:O-2:	O-2:	O(CSiCC)(H)	C(SiC3)(CH3)(COO)(OH)	H(OC)	O(CSiCC)(H)	C(SiC3)(CH3)(COO)(OH)	H(OC)	111.0885	1.852	2	111.0885	3.430	2	111.0885	3.430	2	109.1411	8.988	170	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CBrHH)(CCHH)(CCHO)(OH)	H(OC)	O(CC3)(H)	C(CBrHH)(CCHH)(CCHO)(OH)	H(OC)	109.0240	0.000	1	109.0240	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CBrHH)(CCHO)(CH3)(OH)	H(OC)	O(CC3)(H)	C(CBrHH)(CCHO)(CH3)(OH)	H(OC)	113.4390	0.000	1	113.4390	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC3)(CF3)2(OH)	H(OC)	O(CC3)(H)	C(CC3)(CF3)2(OH)	H(OC)	102.9950	0.000	1	102.9950	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CCCH)(CCHH)(CH3)(OH)	H(OC)	O(CC3)(H)	C(CCCH)(CCHH)(CH3)(OH)	H(OC)	106.8240	3.799	2	106.8240	14.429	2	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CCCH)(CCHH)2(OH)	H(OC)	O(CC3)(H)	C(CCCH)(CCHH)2(OH)	H(OC)	108.3380	1.588	2	108.3380	2.522	2	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CCCH)(CH3)2(OH)	H(OC)	O(CC3)(H)	C(CCCH)(CH3)2(OH)	H(OC)	109.3776	0.256	7	109.3776	0.065	7	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CCCH)2(CCHH)(OH)	H(OC)	O(CC3)(H)	C(CCCH)2(CCHH)(OH)	H(OC)	102.0715	0.832	2	102.0715	0.693	2	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CCCO)(CCHH)(CH3)(OH)	H(OC)	O(CC3)(H)	C(CCCO)(CCHH)(CH3)(OH)	H(OC)	109.4875	0.022	2	109.4875	0.000	2	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CCCO)(CCHH)2(OH)	H(OC)	O(CC3)(H)	C(CCCO)(CCHH)2(OH)	H(OC)	109.4755	0.023	2	109.4755	0.001	2	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CCCO)(CH3)2(OH)	H(OC)	O(CC3)(H)	C(CCCO)(CH3)2(OH)	H(OC)	109.9961	3.576	23	109.9961	12.788	23	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CCHH)(CCHO)(CH3)(OH)	H(OC)	O(CC3)(H)	C(CCHH)(CCHO)(CH3)(OH)	H(OC)	109.2165	1.171	11	109.2165	1.371	11	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CCHH)(CF3)2(OH)	H(OC)	O(CC3)(H)	C(CCHH)(CF3)2(OH)	H(OC)	110.5783	1.907	10	110.5783	3.636	10	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CCHH)(CH3)2(OH)	H(OC)	O(CC3)(H)	C(CCHH)(CH3)2(OH)	H(OC)	109.1709	2.750	16	109.1709	7.563	16	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CCHH)(CHHO)(CH3)(OH)	H(OC)	O(CC3)(H)	C(CCHH)(CHHO)(CH3)(OH)	H(OC)	109.4768	0.064	4	109.4768	0.004	4	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CCHH)2(CH3)(OH)	H(OC)	O(CC3)(H)	C(CCHH)2(CH3)(OH)	H(OC)	108.2080	0.000	1	108.2080	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CCHH)2(CHHO)(OH)	H(OC)	O(CC3)(H)	C(CCHH)2(CHHO)(OH)	H(OC)	109.5320	0.000	1	109.5320	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CCHH)3(OH)	H(OC)	O(CC3)(H)	C(CCHH)3(OH)	H(OC)	109.9590	1.717	4	109.9590	2.949	4	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CCHN)(CFFH)(CH3)(OH)	H(OC)	O(CC3)(H)	C(CCHN)(CFFH)(CH3)(OH)	H(OC)	109.5360	0.000	1	109.5360	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CCHN)(CH3)2(OH)	H(OC)	O(CC3)(H)	C(CCHN)(CH3)2(OH)	H(OC)	107.8670	0.441	2	107.8670	0.195	2	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CCHO)(CH3)2(OH)	H(OC)	O(CC3)(H)	C(CCHO)(CH3)2(OH)	H(OC)	109.2552	1.865	13	109.2552	3.477	13	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CCHO)(CHHO)(CF3)(OH)	H(OC)	O(CC3)(H)	C(CCHO)(CHHO)(CF3)(OH)	H(OC)	109.4230	0.000	1	109.4230	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CCHO)2(CH3)(OH)	H(OC)	O(CC3)(H)	C(CCHO)2(CH3)(OH)	H(OC)	110.0837	0.647	3	110.0837	0.419	3	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[5,5]HH)(CCCH)(CCHH)(OH)	H(OC)	O(CC3)(H)	C(CC[5,5]HH)(CCCH)(CCHH)(OH)	H(OC)	109.5080	0.000	1	109.5080	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[5,6]HH)(CF3)2(OH)	H(OC)	O(CC3)(H)	C(CC[5,6]HH)(CF3)2(OH)	H(OC)	108.5300	2.243	4	108.5300	5.033	4	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[5]CH)(CH3)2(OH)	H(OC)	O(CC3)(H)	C(CC[5]CH)(CH3)2(OH)	H(OC)	109.3920	0.000	2	109.3920	0.000	2	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[5]HH)(CCCH)(CCHH)(OH)	H(OC)	O(CC3)(H)	C(CC[5]HH)(CCCH)(CCHH)(OH)	H(OC)	109.4663	0.008	3	109.4663	0.000	3	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[5]HH)(CCHH)(CH3)(OH)	H(OC)	O(CC3)(H)	C(CC[5]HH)(CCHH)(CH3)(OH)	H(OC)	109.4750	0.000	1	109.4750	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[5]HH)(CCHO)(CH3)(OH)	H(OC)	O(CC3)(H)	C(CC[5]HH)(CCHO)(CH3)(OH)	H(OC)	109.4830	0.000	1	109.4830	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[5]HH)(CC[5]HO)(CCHO)(OH)	H(OC)	O(CC3)(H)	C(CC[5]HH)(CC[5]HO)(CCHO)(OH)	H(OC)	109.3085	0.021	2	109.3085	0.000	2	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[5]HH)(CC[5]HO)(CH3)(OH)	H(OC)	O(CC3)(H)	C(CC[5]HH)(CC[5]HO)(CH3)(OH)	H(OC)	110.1670	1.850	8	110.1670	3.422	8	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[5]HO)(CCHH)(CH3)(OH)	H(OC)	O(CC3)(H)	C(CC[5]HO)(CCHH)(CH3)(OH)	H(OC)	109.4857	0.006	3	109.4857	0.000	3	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[5]HO)(CH3)2(OH)	H(OC)	O(CC3)(H)	C(CC[5]HO)(CH3)2(OH)	H(OC)	109.4708	0.052	5	109.4708	0.003	5	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[6]CH)(CCHH)2(OH)	H(OC)	O(CC3)(H)	C(CC[6]CH)(CCHH)2(OH)	H(OC)	109.4730	0.000	1	109.4730	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[6]CH)(CH3)2(OH)	H(OC)	O(CC3)(H)	C(CC[6]CH)(CH3)2(OH)	H(OC)	104.7540	0.000	1	104.7540	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[6]HH)(CF3)(CH3)(OH)	H(OC)	O(CC3)(H)	C(CC[6]HH)(CF3)(CH3)(OH)	H(OC)	109.4820	0.000	1	109.4820	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[6]HH)(CH3)2(OH)	H(OC)	O(CC3)(H)	C(CC[6]HH)(CH3)2(OH)	H(OC)	108.3490	0.000	1	108.3490	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[6]HN)(CH3)2(OH)	H(OC)	O(CC3)(H)	C(CC[6]HN)(CH3)2(OH)	H(OC)	105.9300	0.000	1	105.9300	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[6]HO)(CCHH)(CH3)(OH)	H(OC)	O(CC3)(H)	C(CC[6]HO)(CCHH)(CH3)(OH)	H(OC)	110.1945	1.027	2	110.1945	1.056	2	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[6]HO)(CH3)2(OH)	H(OC)	O(CC3)(H)	C(CC[6]HO)(CH3)2(OH)	H(OC)	109.3980	0.000	1	109.3980	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[6a]2H)(CH3)2(OH)	H(OC)	O(CC3)(H)	C(CC[6a]2H)(CH3)2(OH)	H(OC)	109.4820	0.000	1	109.4820	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[6a]2H)2(CH3)(OH)	H(OC)	O(CC3)(H)	C(CC[6a]2H)2(CH3)(OH)	H(OC)	107.8610	0.000	1	107.8610	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[6a]CH)(CCHH)(CH3)(OH)	H(OC)	O(CC3)(H)	C(CC[6a]CH)(CCHH)(CH3)(OH)	H(OC)	106.2056	9.249	4	106.2056	85.545	4	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[6a]CH)(CC[6a]HH)(CH3)(OH)	H(OC)	O(CC3)(H)	C(CC[6a]CH)(CC[6a]HH)(CH3)(OH)	H(OC)	109.5220	0.000	1	109.5220	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[6a]HH)(CCCH)(CH3)(OH)	H(OC)	O(CC3)(H)	C(CC[6a]HH)(CCCH)(CH3)(OH)	H(OC)	109.4970	0.029	3	109.4970	0.001	3	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[6a]HO)(CCCH)(CH3)(OH)	H(OC)	O(CC3)(H)	C(CC[6a]HO)(CCCH)(CH3)(OH)	H(OC)	109.8433	5.494	3	109.8433	30.181	3	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[6a]HO)(CCCO)(CCHH)(OH)	H(OC)	O(CC3)(H)	C(CC[6a]HO)(CCCO)(CCHH)(OH)	H(OC)	108.0025	0.752	2	108.0025	0.565	2	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CC[6a]N[5a]H)(CH3)2(OH)	H(OC)	O(CC3)(H)	C(CC[6a]N[5a]H)(CH3)2(OH)	H(OC)	107.9600	0.000	1	107.9600	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CCo2C)(CH3)2(OH)	H(OC)	O(CC3)(H)	C(CCo2C)(CH3)2(OH)	H(OC)	109.4815	0.006	2	109.4815	0.000	2	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CFeCC)(CH3)2(OH)	H(OC)	O(CC3)(H)	C(CFeCC)(CH3)2(OH)	H(OC)	109.5110	0.000	1	109.5110	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CFeCC)2(CSiHH)(OH)	H(OC)	O(CC3)(H)	C(CFeCC)2(CSiHH)(OH)	H(OC)	109.4220	0.000	1	109.4220	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CFeRuC)(CH3)2(OH)	H(OC)	O(CC3)(H)	C(CFeRuC)(CH3)2(OH)	H(OC)	109.4708	0.057	4	109.4708	0.003	4	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CH3)3(OH)	H(OC)	O(CC3)(H)	C(CH3)3(OH)	H(OC)	109.6181	3.040	22	109.6181	9.243	22	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CHHN)(CF3)2(OH)	H(OC)	O(CC3)(H)	C(CHHN)(CF3)2(OH)	H(OC)	104.0144	4.378	4	104.0144	19.169	4	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CHHN)(CH3)2(OH)	H(OC)	O(CC3)(H)	C(CHHN)(CH3)2(OH)	H(OC)	109.1378	4.124	18	109.1378	17.005	18	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CHHN)(CHHO)2(OH)	H(OC)	O(CC3)(H)	C(CHHN)(CHHO)2(OH)	H(OC)	109.5040	0.000	1	109.5040	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CHHN)3(OH)	H(OC)	O(CC3)(H)	C(CHHN)3(OH)	H(OC)	109.5170	0.000	1	109.5170	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CHHP)(CF3)2(OH)	H(OC)	O(CC3)(H)	C(CHHP)(CF3)2(OH)	H(OC)	112.7097	4.614	4	112.7097	21.284	4	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CN[5]HH)(CCHH)(CC3)(OH)	H(OC)	O(CC3)(H)	C(CN[5]HH)(CCHH)(CC3)(OH)	H(OC)	109.4145	0.094	2	109.4145	0.009	2	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CN[5]HH)(CH3)2(OH)	H(OC)	O(CC3)(H)	C(CN[5]HH)(CH3)2(OH)	H(OC)	109.8130	0.840	6	109.8130	0.706	6	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CN[5a]HH)(CCHH)(CC3)(OH)	H(OC)	O(CC3)(H)	C(CN[5a]HH)(CCHH)(CC3)(OH)	H(OC)	109.4940	0.000	1	109.4940	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CN[5a]HH)(CH3)2(OH)	H(OC)	O(CC3)(H)	C(CN[5a]HH)(CH3)2(OH)	H(OC)	110.3980	3.961	2	110.3980	15.691	2	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:C-4:O-2:	O-2:	O(CC3)(H)	C(CN[6]HH)(CH3)2(OH)	H(OC)	O(CC3)(H)	C(CN[6]HH)(CH3)2(OH)	H(OC)	109.5080	0.000	1	109.5080	0.000	1	109.2748	8.414	234	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:P-4:O-2:	O-2:	O(CCCP)(H)	C(CCHH)(CH3)(PO3)(OH)	H(OC)	O(CCCP)(H)	C(CCHH)(CH3)(PO3)(OH)	H(OC)	109.4490	0.000	1	109.4490	0.000	1	107.9279	30.258	12	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:P-4:O-2:	O-2:	O(CCCP)(H)	C(CCHN)(CH3)(PO3)(OH)	H(OC)	O(CCCP)(H)	C(CCHN)(CH3)(PO3)(OH)	H(OC)	107.9100	0.000	1	107.9100	0.000	1	107.9279	30.258	12	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:P-4:O-2:	O-2:	O(CCCP)(H)	C(CH3)2(PO3)(OH)	H(OC)	O(CCCP)(H)	C(CH3)2(PO3)(OH)	H(OC)	107.7776	6.058	10	107.7776	36.700	10	107.9279	30.258	12	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:C-4:Si-4:O-2:	O-2:	O(CSiCC)(H)	C(CCHH)(CCHO)(SiC3)(OH)	H(OC)	O(CSiCC)(H)	C(CCHH)(CCHO)(SiC3)(OH)	H(OC)	109.4510	0.000	1	109.4510	0.000	1	109.4510	0.000	1	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:P-4:P-4:O-2:	O-2:	O(CCPP)(H)	C(CAsHH)(PO3)2(OH)	H(OC)	O(CCPP)(H)	C(CAsHH)(PO3)2(OH)	H(OC)	114.6000	0.000	1	114.6000	0.000	1	110.6766	10.122	49	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:P-4:P-4:O-2:	O-2:	O(CCPP)(H)	C(CCHH)(PO3)2(OH)	H(OC)	O(CCPP)(H)	C(CCHH)(PO3)2(OH)	H(OC)	110.4163	3.633	16	110.4163	13.196	16	110.6766	10.122	49	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:P-4:P-4:O-2:	O-2:	O(CCPP)(H)	C(CC[5a]HH)(PO3)2(OH)	H(OC)	O(CCPP)(H)	C(CC[5a]HH)(PO3)2(OH)	H(OC)	111.3550	0.000	1	111.3550	0.000	1	110.6766	10.122	49	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:P-4:P-4:O-2:	O-2:	O(CCPP)(H)	C(CC[6]HH)(PO3)2(OH)	H(OC)	O(CCPP)(H)	C(CC[6]HH)(PO3)2(OH)	H(OC)	111.5040	0.235	2	111.5040	0.055	2	110.6766	10.122	49	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:P-4:P-4:O-2:	O-2:	O(CCPP)(H)	C(CH3)(PO3)2(OH)	H(OC)	O(CCPP)(H)	C(CH3)(PO3)2(OH)	H(OC)	110.0766	3.466	17	110.0766	12.010	17	110.6766	10.122	49	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:P-4:P-4:O-2:	O-2:	O(CCPP)(H)	C(CHHP)(PO3)2(OH)	H(OC)	O(CCPP)(H)	C(CHHP)(PO3)2(OH)	H(OC)	113.9500	0.000	1	113.9500	0.000	1	110.6766	10.122	49	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:P-4:P-4:O-2:	O-2:	O(CCPP)(H)	C(CHHS)(PO3)2(OH)	H(OC)	O(CCPP)(H)	C(CHHS)(PO3)2(OH)	H(OC)	112.9400	0.000	1	112.9400	0.000	1	110.6766	10.122	49	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:P-4:P-4:O-2:	O-2:	O(CCPP)(H)	C(CN[5]CC)(PO3)2(OH)	H(OC)	O(CCPP)(H)	C(CN[5]CC)(PO3)2(OH)	H(OC)	109.4530	0.000	1	109.4530	0.000	1	110.6766	10.122	49	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:P-4:P-4:O-2:	O-2:	O(CCPP)(H)	C(CN[5]HH)(PO3)2(OH)	H(OC)	O(CCPP)(H)	C(CN[5]HH)(PO3)2(OH)	H(OC)	110.6667	2.103	7	110.6667	4.424	7	110.6766	10.122	49	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:P-4:P-4:O-2:	O-2:	O(CCPP)(H)	C(CN[5a]HH)(PO3)2(OH)	H(OC)	O(CCPP)(H)	C(CN[5a]HH)(PO3)2(OH)	H(OC)	109.4530	0.000	1	109.4530	0.000	1	110.6766	10.122	49	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C-4:P-4:P-4:O-2:	O-2:	O(CCPP)(H)	C(CN[6]HH)(PO3)2(OH)	H(OC)	O(CCPP)(H)	C(CN[6]HH)(PO3)2(OH)	H(OC)	115.7660	0.000	1	115.7660	0.000	1	110.6766	10.122	49	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[3]-4:C-4:C-4:O-2:	O-2:	O(CC[3]CC)(H)	C(C[3]C[3,6]C[3]H)(CH3)2(OH)	H(OC)	O(CC[3]CC)(H)	C(C[3]C[3,6]C[3]H)(CH3)2(OH)	H(OC)	109.5170	0.000	1	109.5170	0.000	1	107.2243	5.298	7	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[3]-4:C-4:C-4:O-2:	O-2:	O(CC[3]CC)(H)	C(C[3]C[3]2C)(CCCH)2(OH)	H(OC)	O(CC[3]CC)(H)	C(C[3]C[3]2C)(CCCH)2(OH)	H(OC)	109.4350	0.000	1	109.4350	0.000	1	107.2243	5.298	7	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[3]-4:C-4:C-4:O-2:	O-2:	O(CC[3]CC)(H)	C(C[3]C[3]2H)(CH3)2(OH)	H(OC)	O(CC[3]CC)(H)	C(C[3]C[3]2H)(CH3)2(OH)	H(OC)	105.4193	1.528	3	105.4193	2.336	3	107.2243	5.298	7	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[3]-4:C-4:C-4:O-2:	O-2:	O(CC[3]CC)(H)	C(C[3]C[3]N[3]H)(CH3)2(OH)	H(OC)	O(CC[3]CC)(H)	C(C[3]C[3]N[3]H)(CH3)2(OH)	H(OC)	109.5220	0.000	1	109.5220	0.000	1	107.2243	5.298	7	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[3]-4:C-4:C-4:O-2:	O-2:	O(CC[3]CC)(H)	C(C[3]C[6a]C[3]O[3])(CF3)2(OH)	H(OC)	O(CC[3]CC)(H)	C(C[3]C[6a]C[3]O[3])(CF3)2(OH)	H(OC)	105.8380	0.000	1	105.8380	0.000	1	107.2243	5.298	7	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[3]-4:C[6]-4:C-4:O-2:	O-2:	O(CC[3]C[6]C)(H)	C(C[3]C[3]2H)(C[6]C[6]2H)(CH3)(OH)	H(OC)	O(CC[3]C[6]C)(H)	C(C[3]C[3]2H)(C[6]C[6]2H)(CH3)(OH)	H(OC)	110.3767	1.561	3	110.3767	2.436	3	110.3767	2.436	3	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[3x6]-4:C-4:C-4:O-2:	O-2:	O(CC[3x6]CC)(H)	C(C[3x6]C[6,6]3)(CC[6a]HH)2(OH)	H(OC)	O(CC[3x6]CC)(H)	C(C[3x6]C[6,6]3)(CC[6a]HH)2(OH)	H(OC)	109.2275	0.366	2	109.2275	0.134	2	109.2275	0.134	2	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[4]-4:C-4:C-4:O-2:	O-2:	O(CC[4]CC)(H)	C(C[4]C[4,5]C[4]H)(CH3)2(OH)	H(OC)	O(CC[4]CC)(H)	C(C[4]C[4,5]C[4]H)(CH3)2(OH)	H(OC)	108.9670	0.000	1	108.9670	0.000	1	107.7550	5.705	5	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[4]-4:C-4:C-4:O-2:	O-2:	O(CC[4]CC)(H)	C(C[4]C[4,6]C[4]H)(CH3)2(OH)	H(OC)	O(CC[4]CC)(H)	C(C[4]C[4,6]C[4]H)(CH3)2(OH)	H(OC)	109.4610	0.000	1	109.4610	0.000	1	107.7550	5.705	5	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[4]-4:C-4:C-4:O-2:	O-2:	O(CC[4]CC)(H)	C(C[4]C[4,6]N[4]H)(CH3)2(OH)	H(OC)	O(CC[4]CC)(H)	C(C[4]C[4,6]N[4]H)(CH3)2(OH)	H(OC)	109.4640	0.000	1	109.4640	0.000	1	107.7550	5.705	5	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[4]-4:C-4:C-4:O-2:	O-2:	O(CC[4]CC)(H)	C(C[4]C[6a]C[4]N[4])(CH3)2(OH)	H(OC)	O(CC[4]CC)(H)	C(C[4]C[6a]C[4]N[4])(CH3)2(OH)	H(OC)	105.4415	2.194	2	105.4415	4.814	2	107.7550	5.705	5	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[4]-4:C[5]-4:C-4:O-2:	O-2:	O(CC[4]C[5]C)(H)	C(C[4]C[4]2H)(C[5]C[5]2O)(CH3)(OH)	H(OC)	O(CC[4]C[5]C)(H)	C(C[4]C[4]2H)(C[5]C[5]2O)(CH3)(OH)	H(OC)	109.4850	0.000	1	109.4850	0.000	1	109.4850	0.000	1	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[4]-4:P-4:P-4:O-2:	O-2:	O(CC[4]PP)(H)	C(C[4]C[4]2N[5])(PO3)2(OH)	H(OC)	O(CC[4]PP)(H)	C(C[4]C[4]2N[5])(PO3)2(OH)	H(OC)	109.4700	0.000	1	109.4700	0.000	1	109.4700	0.000	1	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5,5,6]-4:C-4:C-4:O-2:	O-2:	O(CC[5,5,6]CC)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(CCHH)(CH3)(OH)	H(OC)	O(CC[5,5,6]CC)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(CCHH)(CH3)(OH)	H(OC)	109.4710	0.000	1	109.4710	0.000	1	106.3435	18.922	6	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5,5,6]-4:C-4:C-4:O-2:	O-2:	O(CC[5,5,6]CC)(H)	C(C[5,5,6]C[5,6]2O[5,5])(CCHH)(CH3)(OH)	H(OC)	O(CC[5,5,6]CC)(H)	C(C[5,5,6]C[5,6]2O[5,5])(CCHH)(CH3)(OH)	H(OC)	105.7180	4.552	5	105.7180	20.719	5	106.3435	18.922	6	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5,5]-4:C-4:C-4:O-2:	O-2:	O(CC[5,5]CC)(H)	C(C[5,5]C[5,5,6]2H)(CCHH)(CH3)(OH)	H(OC)	O(CC[5,5]CC)(H)	C(C[5,5]C[5,5,6]2H)(CCHH)(CH3)(OH)	H(OC)	109.4830	0.000	1	109.4830	0.000	1	109.4830	0.000	1	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5,6]-4:C-4:C-4:O-2:	O-2:	O(CC[5,6]CC)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CHHO)(CH3)(OH)	H(OC)	O(CC[5,6]CC)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CHHO)(CH3)(OH)	H(OC)	109.4765	0.012	2	109.4765	0.000	2	109.4743	0.000	3	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5,6]-4:C-4:C-4:O-2:	O-2:	O(CC[5,6]CC)(H)	C(C[5,6]C[5,6]2O[5])(CH3)2(OH)	H(OC)	O(CC[5,6]CC)(H)	C(C[5,6]C[5,6]2O[5])(CH3)2(OH)	H(OC)	109.4700	0.000	1	109.4700	0.000	1	109.4743	0.000	3	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5,5,6]C[5]H)(CCHH)(CH3)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5,5,6]C[5]H)(CCHH)(CH3)(OH)	H(OC)	109.4710	0.000	1	109.4710	0.000	1	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5,5]C[5]H)(CCHH)(CH3)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5,5]C[5]H)(CCHH)(CH3)(OH)	H(OC)	109.5000	0.000	1	109.5000	0.000	1	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5,5]C[5]H)(CH3)2(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5,5]C[5]H)(CH3)2(OH)	H(OC)	109.4980	0.000	1	109.4980	0.000	1	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5,5]O[5]H)(CH3)2(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5,5]O[5]H)(CH3)2(OH)	H(OC)	109.4770	0.000	1	109.4770	0.000	1	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(OH)	H(OC)	109.4515	0.021	2	109.4515	0.000	2	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(OH)	H(OC)	108.0865	2.653	6	108.0865	7.041	6	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5,6]O[5]H)(CCHH)(CH3)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5,6]O[5]H)(CCHH)(CH3)(OH)	H(OC)	108.4112	1.977	6	108.4112	3.910	6	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5,6]O[5]O)(CC[5]HH)(CHHO)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5,6]O[5]O)(CC[5]HH)(CHHO)(OH)	H(OC)	109.5100	0.000	1	109.5100	0.000	1	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5,6a]N[5]H)(CCHH)(CH3)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5,6a]N[5]H)(CCHH)(CH3)(OH)	H(OC)	109.4740	0.000	1	109.4740	0.000	1	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]2C)(CH3)2(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]2C)(CH3)2(OH)	H(OC)	109.4520	0.000	1	109.4520	0.000	1	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]2Fe)(CC[5]CO)(CCHH)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]2Fe)(CC[5]CO)(CCHH)(OH)	H(OC)	110.1100	6.729	2	110.1100	45.277	2	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]2Fe)(CF3)2(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]2Fe)(CF3)2(OH)	H(OC)	115.1827	4.811	4	115.1827	23.146	4	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]2Fe)(CH3)2(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]2Fe)(CH3)2(OH)	H(OC)	109.0310	6.156	4	109.0310	37.895	4	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	H(OC)	109.1210	1.144	5	109.1210	1.308	5	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]2H)(CH3)2(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]2H)(CH3)2(OH)	H(OC)	108.8403	2.183	12	108.8403	4.766	12	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	H(OC)	108.9553	0.875	3	108.9553	0.766	3	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]2Ru)(CH3)2(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]2Ru)(CH3)2(OH)	H(OC)	106.6460	0.471	2	106.6460	0.222	2	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]N[5]H)(CCHH)(CH3)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]N[5]H)(CCHH)(CH3)(OH)	H(OC)	109.4800	0.016	2	109.4800	0.000	2	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]N[5]H)(CC[6a]HH)2(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]N[5]H)(CC[6a]HH)2(OH)	H(OC)	106.3880	0.000	1	106.3880	0.000	1	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]O[5]C)(CClHH)(CH3)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]O[5]C)(CClHH)(CH3)(OH)	H(OC)	109.4675	0.005	2	109.4675	0.000	2	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]O[5]C)(CHHO)(CH3)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]O[5]C)(CHHO)(CH3)(OH)	H(OC)	109.4440	0.000	1	109.4440	0.000	1	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(CCFF)2(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(CCFF)2(OH)	H(OC)	112.9761	2.695	9	112.9761	7.262	9	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(CCHH)(CH3)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(CCHH)(CH3)(OH)	H(OC)	106.1970	0.532	2	106.1970	0.283	2	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(CCHH)2(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(CCHH)2(OH)	H(OC)	109.4810	0.000	1	109.4810	0.000	1	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(CC[5]HH)(CH3)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(CC[5]HH)(CH3)(OH)	H(OC)	115.0010	0.000	1	115.0010	0.000	1	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(CF3)2(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(CF3)2(OH)	H(OC)	109.4634	0.059	7	109.4634	0.003	7	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(CH3)2(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(CH3)2(OH)	H(OC)	108.7921	2.042	45	108.7921	4.169	45	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(CHHN)(CHHO)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(CHHN)(CHHO)(OH)	H(OC)	97.8935	0.000	1	97.8935	0.000	1	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(CHHO)(CH3)(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(CHHO)(CH3)(OH)	H(OC)	107.6410	3.224	3	107.6410	10.396	3	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C-4:C-4:O-2:	O-2:	O(CC[5]CC)(H)	C(C[5]C[5]O[5]O)(CH3)2(OH)	H(OC)	O(CC[5]CC)(H)	C(C[5]C[5]O[5]O)(CH3)2(OH)	H(OC)	106.5755	4.193	4	106.5755	17.580	4	109.1635	9.072	132	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:O-2:	O-2:	O(CC[5]3)(H)	C(C[5]C[5]2Fe)3(OH)	H(OC)	O(CC[5]3)(H)	C(C[5]C[5]2Fe)3(OH)	H(OC)	109.5153	0.004	3	109.5153	0.000	3	109.5153	0.000	3	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C[6]-4:C-4:O-2:	O-2:	O(CC[5]C[6]C)(H)	C(C[5]C[3,5]C[5]H)(C[6]C[5,6]C[6]H)(CH3)(OH)	H(OC)	O(CC[5]C[6]C)(H)	C(C[5]C[3,5]C[5]H)(C[6]C[5,6]C[6]H)(CH3)(OH)	H(OC)	109.4759	0.026	7	109.4759	0.001	7	108.9835	2.327	11	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C[6]-4:C-4:O-2:	O-2:	O(CC[5]C[6]C)(H)	C(C[5]C[5,6]C[5]H)(C[6]C[6]N[6]H)(CH3)(OH)	H(OC)	O(CC[5]C[6]C)(H)	C(C[5]C[5,6]C[5]H)(C[6]C[6]N[6]H)(CH3)(OH)	H(OC)	110.2105	1.006	2	110.2105	1.012	2	108.9835	2.327	11	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C[6]-4:C-4:O-2:	O-2:	O(CC[5]C[6]C)(H)	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(OH)	H(OC)	O(CC[5]C[6]C)(H)	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(OH)	H(OC)	105.7700	0.000	1	105.7700	0.000	1	108.9835	2.327	11	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:C[6]-4:C-4:O-2:	O-2:	O(CC[5]C[6]C)(H)	C(C[5]C[5]2Fe)(C[6]C[6]2H)(CH3)(OH)	H(OC)	O(CC[5]C[6]C)(H)	C(C[5]C[5]2Fe)(C[6]C[6]2H)(CH3)(OH)	H(OC)	106.2960	0.000	1	106.2960	0.000	1	108.9835	2.327	11	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[5]-4:P-4:P-4:O-2:	O-2:	O(CC[5]PP)(H)	C(C[5]C[5]2N[5])(PO3)2(OH)	H(OC)	O(CC[5]PP)(H)	C(C[5]C[5]2N[5])(PO3)2(OH)	H(OC)	109.4320	0.000	1	109.4320	0.000	1	109.4320	0.000	1	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[6,6]-4:C-4:C-4:O-2:	O-2:	O(CC[6,6]CC)(H)	C(C[6,6]C[6,6]C[6]O[6])(CH3)2(OH)	H(OC)	O(CC[6,6]CC)(H)	C(C[6,6]C[6,6]C[6]O[6])(CH3)2(OH)	H(OC)	109.1960	0.000	1	109.1960	0.000	1	109.1960	0.000	1	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[6,6]-4:C[5]-4:C-4:O-2:	O-2:	O(CC[6,6]C[5]C)(H)	C(C[6,6]C[5,6,6]2H)(C[5]C[3,5]C[5]H)(CH3)(OH)	H(OC)	O(CC[6,6]C[5]C)(H)	C(C[6,6]C[5,6,6]2H)(C[5]C[3,5]C[5]H)(CH3)(OH)	H(OC)	109.4910	0.000	1	109.4910	0.000	1	109.4910	0.000	1	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[6]-4:C-4:C-4:O-2:	O-2:	O(CC[6]CC)(H)	C(C[6]C[6,6]C[6]H)(CH3)2(OH)	H(OC)	O(CC[6]CC)(H)	C(C[6]C[6,6]C[6]H)(CH3)2(OH)	H(OC)	109.4800	0.000	1	109.4800	0.000	1	108.8764	11.818	46	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[6]-4:C-4:C-4:O-2:	O-2:	O(CC[6]CC)(H)	C(C[6]C[6,6]C[6]O)(CH3)2(OH)	H(OC)	O(CC[6]CC)(H)	C(C[6]C[6,6]C[6]O)(CH3)2(OH)	H(OC)	109.4860	0.000	1	109.4860	0.000	1	108.8764	11.818	46	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[6]-4:C-4:C-4:O-2:	O-2:	O(CC[6]CC)(H)	C(C[6]C[6]2C)(CH3)2(OH)	H(OC)	O(CC[6]CC)(H)	C(C[6]C[6]2C)(CH3)2(OH)	H(OC)	110.3280	0.000	1	110.3280	0.000	1	108.8764	11.818	46	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[6]-4:C-4:C-4:O-2:	O-2:	O(CC[6]CC)(H)	C(C[6]C[6]2H)(CH3)2(OH)	H(OC)	O(CC[6]CC)(H)	C(C[6]C[6]2H)(CH3)2(OH)	H(OC)	110.6075	3.592	14	110.6075	12.901	14	108.8764	11.818	46	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[6]-4:C-4:C-4:O-2:	O-2:	O(CC[6]CC)(H)	C(C[6]C[6]2H)(CHHO)(CH3)(OH)	H(OC)	O(CC[6]CC)(H)	C(C[6]C[6]2H)(CHHO)(CH3)(OH)	H(OC)	111.3775	2.717	2	111.3775	7.384	2	108.8764	11.818	46	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[6]-4:C-4:C-4:O-2:	O-2:	O(CC[6]CC)(H)	C(C[6]C[6]2O)(CH3)2(OH)	H(OC)	O(CC[6]CC)(H)	C(C[6]C[6]2O)(CH3)2(OH)	H(OC)	104.8060	0.000	1	104.8060	0.000	1	108.8764	11.818	46	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[6]-4:C-4:C-4:O-2:	O-2:	O(CC[6]CC)(H)	C(C[6]C[6]O[6]H)(CCHH)(CH3)(OH)	H(OC)	O(CC[6]CC)(H)	C(C[6]C[6]O[6]H)(CCHH)(CH3)(OH)	H(OC)	105.1535	6.076	2	105.1535	36.920	2	108.8764	11.818	46	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[6]-4:C-4:C-4:O-2:	O-2:	O(CC[6]CC)(H)	C(C[6]C[6]O[6]H)(CCHO)(CH3)(OH)	H(OC)	O(CC[6]CC)(H)	C(C[6]C[6]O[6]H)(CCHO)(CH3)(OH)	H(OC)	109.5420	0.000	1	109.5420	0.000	1	108.8764	11.818	46	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[6]-4:C-4:C-4:O-2:	O-2:	O(CC[6]CC)(H)	C(C[6]C[6]O[6]H)(CH3)2(OH)	H(OC)	O(CC[6]CC)(H)	C(C[6]C[6]O[6]H)(CH3)2(OH)	H(OC)	107.9611	3.004	23	107.9611	9.022	23	108.8764	11.818	46	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[6]-4:C[5]-4:C-4:O-2:	O-2:	O(CC[5]C[6]C)(H)	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	H(OC)	O(CC[5]C[6]C)(H)	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	H(OC)	108.9937	1.401	10	108.9937	1.963	10	108.9937	1.963	10	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	C[6]-4:C[6]-4:C-4:O-2:	O-2:	O(CC[6]2C)(H)	C(C[6]C[5,6]C[6]H)(C[6]C[6]O[6]O)(CH3)(OH)	H(OC)	O(CC[6]2C)(H)	C(C[6]C[5,6]C[6]H)(C[6]C[6]O[6]O)(CH3)(OH)	H(OC)	109.4720	0.000	1	109.4720	0.000	1	109.4720	0.000	1	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	P-4:C-4:C-4:O-2:	O-2:	O(CCCP)(H)	C(PC[6a]2O)(CH3)2(OH)	H(OC)	O(CCCP)(H)	C(PC[6a]2O)(CH3)2(OH)	H(OC)	109.4960	0.000	1	109.4960	0.000	1	109.4637	0.001	3	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	P-4:C-4:C-4:O-2:	O-2:	O(CCCP)(H)	C(PC[6a]OO)(CCHH)(CH3)(OH)	H(OC)	O(CCCP)(H)	C(PC[6a]OO)(CCHH)(CH3)(OH)	H(OC)	109.4475	0.037	2	109.4475	0.001	2	109.4637	0.001	3	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	P-4:P-4:C-4:O-2:	O-2:	O(CCPP)(H)	C(PCOO)2(CH3)(OH)	H(OC)	O(CCPP)(H)	C(PCOO)2(CH3)(OH)	H(OC)	109.2990	0.000	1	109.2990	0.000	1	109.2990	0.000	1	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	4:4:4:2:	2:	C-4:H-1:	P[6]-4:C-4:C-4:O-2:	O-2:	O(CP[6]CC)(H)	C(P[6]O[6]2O)(CH3)2(OH)	H(OC)	O(CP[6]CC)(H)	C(P[6]O[6]2O)(CH3)2(OH)	H(OC)	109.4627	0.053	3	109.4627	0.003	3	109.4627	0.003	3	109.2394	9.161	538	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	5:3:2:1:	2:	C-4:H-1:	C[3x3,4,3x5,14x6]-5:C-3:O-2:H-1:	O-2:	O(CC[3x3,4,3x5,14x6]CH)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)(OH)(H)	H(OC)	O(CC[3x3,4,3x5,14x6]CH)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)(OH)(H)	H(OC)	109.4860	0.000	1	109.4860	0.000	1	109.4860	0.000	1	107.3239	9.889	8	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	5:3:2:1:	2:	C-4:H-1:	C[3x3,4,3x5,14x6]-5:C[6]-3:O-2:H-1:	O-2:	O(CC[3x3,4,3x5,14x6]C[6]H)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6]C[6]N[6])(OH)(H)	H(OC)	O(CC[3x3,4,3x5,14x6]C[6]H)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6]C[6]N[6])(OH)(H)	H(OC)	109.4845	0.015	2	109.4845	0.000	2	109.4845	0.000	2	107.3239	9.889	8	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	5:3:2:1:	2:	C-4:H-1:	C[3x3,4,3x5,14x6]-5:C[6a]-3:O-2:H-1:	O-2:	O(CC[3x3,4,3x5,14x6]C[6a]H)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[3x3,4,3x5,14x6]C[6a]H)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6a]C[6a]2)(OH)(H)	H(OC)	109.4380	0.000	1	109.4380	0.000	1	106.0272	11.702	5	107.3239	9.889	8	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	5:3:2:1:	2:	C-4:H-1:	C[3x3,4,3x5,14x6]-5:C[6a]-3:O-2:H-1:	O-2:	O(CC[3x3,4,3x5,14x6]C[6a]H)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6a]C[6a]N[6a])(OH)(H)	H(OC)	O(CC[3x3,4,3x5,14x6]C[6a]H)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6a]C[6a]N[6a])(OH)(H)	H(OC)	105.1745	3.279	4	105.1745	10.755	4	106.0272	11.702	5	107.3239	9.889	8	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	6:3:2:1:	2:	C-4:H-1:	C[3x3,3x5,12x6]-6:C[6]-3:O-2:H-1:	O-2:	O(CC[3x3,3x5,12x6]C[6]H)(H)	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]Co)(C[6]C[6]N[6])(OH)(H)	H(OC)	O(CC[3x3,3x5,12x6]C[6]H)(H)	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]Co)(C[6]C[6]N[6])(OH)(H)	H(OC)	104.2490	0.000	1	104.2490	0.000	1	104.2490	0.000	1	108.8660	3.118	24	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	6:3:2:1:	2:	C-4:H-1:	C[5x3,5x5,20x6]-6:C[5a]-3:O-2:H-1:	O-2:	O(CC[5x3,5x5,20x6]C[5a]H)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a]C[5a]N[5a])(OH)(H)	H(OC)	O(CC[5x3,5x5,20x6]C[5a]H)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a]C[5a]N[5a])(OH)(H)	H(OC)	109.4230	0.000	1	109.4230	0.000	1	109.4230	0.000	1	108.8660	3.118	24	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	6:3:2:1:	2:	C-4:H-1:	C[5x3,5x5,20x6]-6:C[6]-3:O-2:H-1:	O-2:	O(CC[5x3,5x5,20x6]C[6]H)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6]C[6]2)(OH)(H)	H(OC)	O(CC[5x3,5x5,20x6]C[6]H)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6]C[6]2)(OH)(H)	H(OC)	109.4720	0.000	1	109.4720	0.000	1	109.4720	0.000	1	108.8660	3.118	24	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	6:3:2:1:	2:	C-4:H-1:	C[5x3,5x5,20x6]-6:C[6a]-3:O-2:H-1:	O-2:	O(CC[5x3,5x5,20x6]C[6a]H)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a,6a]C[6a])(OH)(H)	H(OC)	O(CC[5x3,5x5,20x6]C[6a]H)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a,6a]C[6a])(OH)(H)	H(OC)	109.5300	0.000	1	109.5300	0.000	1	109.0305	2.457	21	108.8660	3.118	24	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	6:3:2:1:	2:	C-4:H-1:	C[5x3,5x5,20x6]-6:C[6a]-3:O-2:H-1:	O-2:	O(CC[5x3,5x5,20x6]C[6a]H)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(OH)(H)	H(OC)	O(CC[5x3,5x5,20x6]C[6a]H)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(OH)(H)	H(OC)	109.1330	0.780	5	109.1330	0.608	5	109.0305	2.457	21	108.8660	3.118	24	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	6:3:2:1:	2:	C-4:H-1:	C[5x3,5x5,20x6]-6:C[6a]-3:O-2:H-1:	O-2:	O(CC[5x3,5x5,20x6]C[6a]H)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]N[6a])(OH)(H)	H(OC)	O(CC[5x3,5x5,20x6]C[6a]H)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]N[6a])(OH)(H)	H(OC)	108.5209	2.478	8	108.5209	6.141	8	109.0305	2.457	21	108.8660	3.118	24	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	6:3:2:1:	2:	C-4:H-1:	C[5x3,5x5,20x6]-6:C[6a]-3:O-2:H-1:	O-2:	O(CC[5x3,5x5,20x6]C[6a]H)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a]N[6a])(OH)(H)	H(OC)	O(CC[5x3,5x5,20x6]C[6a]H)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a]N[6a])(OH)(H)	H(OC)	109.4683	0.032	7	109.4683	0.001	7	109.0305	2.457	21	108.8660	3.118	24	109.1298	15.874	15443	109.1298	15.874	15443
893	490	951	0:SP3_SP-NON_SP3	O	C	H	4:1:	6:6:4:2:	2:	C-4:H-1:	P-6:P-6:C-4:O-2:	O-2:	O(CCPP)(H)	C(PRu2O3)2(CH3)(OH)	H(OC)	O(CCPP)(H)	C(PRu2O3)2(CH3)(OH)	H(OC)	109.4720	0.033	3	109.4720	0.001	3	109.4720	0.001	3	109.4720	0.001	3	109.1298	15.874	15443	109.1298	15.874	15443